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 1g11_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLADQALHN NNVGPIIRAG DLVEPVIETA EIDNPGKEIT VEDRRAYVRI DATA SEQUENCE AAEGELILTR KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYFDK DATA SEQUENCE TM 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 S HA 0.000 4.471 4.470 0.002 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 T N 2.019 116.575 114.554 0.003 0.000 2.909 2 T HA 0.648 5.000 4.350 0.003 0.000 0.299 2 T C -2.014 172.688 174.700 0.004 0.000 1.073 2 T CA -0.276 61.826 62.100 0.003 0.000 0.999 2 T CB 1.366 70.236 68.868 0.003 0.000 1.098 2 T HN -0.106 8.135 8.240 0.002 0.000 0.477 3 L N 2.393 123.619 121.223 0.005 0.000 2.277 3 L HA 0.895 5.237 4.340 0.005 0.000 0.254 3 L C -1.728 175.146 176.870 0.007 0.000 1.044 3 L CA -0.685 54.158 54.840 0.005 0.000 0.842 3 L CB 2.517 44.579 42.059 0.005 0.000 1.422 3 L HN 0.610 8.843 8.230 0.005 0.000 0.422 4 A N -0.043 122.782 122.820 0.008 0.000 2.567 4 A HA 0.562 4.888 4.320 0.010 0.000 0.291 4 A C -2.406 175.185 177.584 0.012 0.000 1.048 4 A CA -0.249 51.794 52.037 0.010 0.000 0.661 4 A CB 2.228 21.234 19.000 0.009 0.000 1.288 4 A HN 0.395 8.549 8.150 0.007 0.000 0.424 5 D N -0.783 119.626 120.400 0.015 0.000 2.547 5 D HA 0.605 5.255 4.640 0.017 0.000 0.231 5 D C -1.414 174.901 176.300 0.025 0.000 1.099 5 D CA 0.239 54.251 54.000 0.019 0.000 0.901 5 D CB 2.093 42.906 40.800 0.021 0.000 1.478 5 D HN 0.428 8.808 8.370 0.016 0.000 0.471 6 Q N -0.033 119.785 119.800 0.031 0.000 2.418 6 Q HA 0.671 5.036 4.340 0.042 0.000 0.282 6 Q C -2.279 173.755 176.000 0.057 0.000 1.044 6 Q CA -1.367 54.461 55.803 0.041 0.000 0.813 6 Q CB 3.070 31.828 28.738 0.034 0.000 1.428 6 Q HN 0.246 8.534 8.270 0.029 0.000 0.402 7 A N 0.874 123.743 122.820 0.081 0.000 2.897 7 A HA 0.209 4.592 4.320 0.104 0.000 0.230 7 A C -1.963 175.723 177.584 0.170 0.000 0.896 7 A CA -0.186 51.921 52.037 0.118 0.000 1.114 7 A CB 0.595 19.668 19.000 0.122 0.000 1.230 7 A HN 0.515 8.714 8.150 0.080 0.000 0.481 8 L N 0.949 122.258 121.223 0.143 0.000 2.395 8 L HA 0.047 4.498 4.340 0.184 0.000 0.268 8 L C -1.200 175.820 176.870 0.250 0.000 1.223 8 L CA 0.278 55.218 54.840 0.166 0.000 1.093 8 L CB -1.360 40.758 42.059 0.100 0.000 1.349 8 L HN 0.029 8.320 8.230 0.102 0.000 0.427 9 H N 3.139 122.300 119.070 0.153 0.000 2.904 9 H HA 0.116 4.896 4.556 0.104 -0.162 0.290 9 H C -1.611 173.774 175.328 0.095 0.000 1.437 9 H CA -1.317 54.791 56.048 0.101 0.000 1.147 9 H CB 2.384 32.161 29.762 0.026 0.000 1.824 9 H HN -0.236 8.243 8.280 0.361 0.017 0.505 10 N N 0.339 118.647 118.700 -0.653 0.000 2.518 10 N HA -0.017 4.512 4.740 -0.352 0.000 0.266 10 N C -2.202 172.747 175.510 -0.935 0.000 1.196 10 N CA 0.514 53.165 53.050 -0.665 0.000 0.947 10 N CB 0.901 39.082 38.487 -0.509 0.000 1.098 10 N HN 0.327 7.796 8.380 -1.518 0.000 0.450 11 N N 0.630 118.457 118.700 -1.456 0.000 3.400 11 N HA 0.085 4.472 4.740 -0.588 0.000 0.246 11 N C -2.126 173.018 175.510 -0.610 0.000 1.034 11 N CA 0.873 53.337 53.050 -0.978 0.000 1.158 11 N CB 2.389 40.265 38.487 -1.017 0.000 1.349 11 N HN 0.223 7.325 8.380 -2.130 0.000 0.865 12 N N -2.668 115.695 118.700 -0.561 0.000 2.554 12 N HA 0.262 5.193 4.740 -0.110 -0.256 0.271 12 N C -1.808 173.854 175.510 0.253 0.000 1.081 12 N CA -0.299 52.704 53.050 -0.079 0.000 0.994 12 N CB 3.966 42.432 38.487 -0.035 0.000 1.641 12 N HN -0.378 7.396 8.380 -1.010 0.000 0.511 13 V N -0.664 119.349 119.914 0.166 0.000 2.472 13 V HA 0.391 4.664 4.120 0.254 0.000 0.290 13 V C -1.175 174.920 176.094 0.003 0.000 1.037 13 V CA -2.239 60.142 62.300 0.136 0.000 0.908 13 V CB 1.427 33.270 31.823 0.033 0.000 0.985 13 V HN 0.119 8.340 8.190 0.051 0.000 0.454 14 G N 2.568 111.379 108.800 0.019 0.000 4.106 14 G HA2 0.460 4.658 3.960 -0.038 0.000 0.344 14 G HA3 0.460 4.430 3.960 0.016 0.000 0.344 14 G C -2.592 172.314 174.900 0.010 0.000 1.477 14 G CA -2.834 42.262 45.100 -0.006 0.000 1.068 14 G HN 0.387 8.713 8.290 0.060 0.000 0.488 15 P HA 0.098 4.734 4.420 0.360 0.000 0.276 15 P C -1.940 175.335 177.300 -0.042 0.000 1.253 15 P CA -0.865 62.263 63.100 0.046 0.000 0.766 15 P CB 0.399 31.936 31.700 -0.272 0.000 0.845 16 I N 3.797 124.256 120.570 -0.184 0.000 2.406 16 I HA 0.620 4.904 4.170 -0.105 -0.177 0.290 16 I C -0.266 175.686 176.117 -0.275 0.000 0.999 16 I CA -2.353 58.821 61.300 -0.210 0.000 1.124 16 I CB 1.424 39.286 38.000 -0.229 0.000 1.289 16 I HN 0.726 8.613 8.210 -0.370 0.101 0.441 17 I N 0.055 120.569 120.570 -0.095 0.000 2.894 17 I HA 0.492 4.686 4.170 -0.106 -0.088 0.302 17 I C -2.342 173.825 176.117 0.084 0.000 1.188 17 I CA -1.689 59.590 61.300 -0.034 0.000 1.014 17 I CB 3.676 41.695 38.000 0.031 0.000 1.242 17 I HN 0.786 8.981 8.210 -0.025 0.000 0.430 18 R N 2.199 122.770 120.500 0.118 0.000 2.924 18 R HA -0.203 4.378 4.340 0.401 0.000 0.272 18 R C -1.016 175.339 176.300 0.092 0.000 1.012 18 R CA 0.789 56.999 56.100 0.183 0.000 1.171 18 R CB 0.266 30.639 30.300 0.121 0.000 1.086 18 R HN 0.137 8.450 8.270 0.072 0.000 0.489 19 A N 0.174 123.007 122.820 0.022 0.000 2.288 19 A HA 0.196 4.524 4.320 0.013 0.000 0.328 19 A C -1.139 176.429 177.584 -0.026 0.000 1.123 19 A CA -0.587 51.441 52.037 -0.015 0.000 0.861 19 A CB 1.319 20.280 19.000 -0.066 0.000 1.272 19 A HN -0.144 7.985 8.150 -0.034 0.000 0.490 20 G N -1.389 107.397 108.800 -0.023 0.000 2.916 20 G HA2 0.036 3.978 3.960 -0.030 0.000 0.144 20 G HA3 0.036 3.987 3.960 -0.015 0.000 0.144 20 G C -1.576 173.308 174.900 -0.027 0.000 1.484 20 G CA 0.570 45.656 45.100 -0.024 0.000 0.984 20 G HN 0.276 8.555 8.290 -0.018 0.000 0.720 21 D N -1.384 119.003 120.400 -0.022 0.000 2.783 21 D HA 0.015 4.642 4.640 -0.022 0.000 0.253 21 D C -0.790 175.498 176.300 -0.020 0.000 1.206 21 D CA -0.272 53.715 54.000 -0.022 0.000 0.740 21 D CB 1.096 41.881 40.800 -0.024 0.000 1.313 21 D HN -0.371 7.988 8.370 -0.018 0.000 0.427 22 L N -3.051 118.161 121.223 -0.017 0.000 4.496 22 L HA -0.303 4.029 4.340 -0.014 0.000 0.419 22 L C -0.490 176.374 176.870 -0.010 0.000 1.139 22 L CA 0.389 55.220 54.840 -0.016 0.000 0.975 22 L CB -0.344 41.702 42.059 -0.021 0.000 2.099 22 L HN 0.013 8.233 8.230 -0.017 0.000 0.818 23 V N -1.219 118.691 119.914 -0.007 0.000 3.306 23 V HA -0.276 3.846 4.120 0.004 0.000 0.264 23 V C 1.441 177.536 176.094 0.003 0.000 1.149 23 V CA 2.931 65.232 62.300 0.001 0.000 1.143 23 V CB -0.014 31.812 31.823 0.005 0.000 0.767 23 V HN -0.194 7.947 8.190 -0.009 0.043 0.476 24 E N 0.788 120.987 120.200 -0.002 0.000 2.016 24 E HA -0.035 4.315 4.350 0.000 0.000 0.190 24 E C -0.078 176.521 176.600 -0.000 0.000 0.985 24 E CA 5.052 61.451 56.400 -0.001 0.000 0.802 24 E CB -1.802 27.896 29.700 -0.004 0.000 0.762 24 E HN 0.326 8.638 8.360 -0.005 0.044 0.448 25 P HA -0.047 4.373 4.420 -0.001 0.000 0.231 25 P C 0.146 177.446 177.300 0.000 0.000 1.168 25 P CA 2.177 65.276 63.100 -0.002 0.000 0.779 25 P CB -0.299 31.398 31.700 -0.005 0.000 0.844 26 V N -1.932 117.983 119.914 0.001 0.000 2.446 26 V HA -0.309 3.813 4.120 0.003 0.000 0.244 26 V C 2.057 178.159 176.094 0.013 0.000 1.039 26 V CA 4.246 66.549 62.300 0.005 0.000 1.045 26 V CB -0.233 31.592 31.823 0.003 0.000 0.681 26 V HN -0.673 7.380 8.190 0.000 0.137 0.459 27 I N 0.617 121.194 120.570 0.013 0.000 2.315 27 I HA -0.453 3.731 4.170 0.025 0.000 0.248 27 I C 1.146 177.271 176.117 0.013 0.000 1.117 27 I CA 2.335 63.645 61.300 0.017 0.000 1.404 27 I CB 0.056 38.065 38.000 0.015 0.000 1.071 27 I HN -0.093 8.007 8.210 0.010 0.116 0.419 28 E N -1.433 118.772 120.200 0.008 0.000 2.106 28 E HA -0.308 4.046 4.350 0.006 0.000 0.192 28 E C 2.441 179.046 176.600 0.008 0.000 0.984 28 E CA 3.618 60.022 56.400 0.006 0.000 0.806 28 E CB -0.182 29.520 29.700 0.003 0.000 0.750 28 E HN -0.358 8.006 8.360 0.006 0.000 0.458 29 T N 0.905 115.465 114.554 0.009 0.000 2.985 29 T HA -0.142 4.213 4.350 0.008 0.000 0.266 29 T C 1.483 176.191 174.700 0.015 0.000 1.076 29 T CA 3.220 65.326 62.100 0.010 0.000 1.135 29 T CB -0.026 68.846 68.868 0.007 0.000 0.890 29 T HN -0.605 7.554 8.240 0.008 0.086 0.480 30 A N 0.646 123.477 122.820 0.019 0.000 2.123 30 A HA -0.025 4.311 4.320 0.027 0.000 0.214 30 A C 0.817 178.417 177.584 0.027 0.000 1.152 30 A CA 2.119 54.172 52.037 0.027 0.000 0.728 30 A CB -0.709 18.314 19.000 0.037 0.000 0.814 30 A HN 0.008 7.943 8.150 0.018 0.226 0.464 31 E N -3.203 117.009 120.200 0.019 0.000 2.140 31 E HA -0.003 4.358 4.350 0.018 0.000 0.191 31 E C 1.980 178.587 176.600 0.013 0.000 0.973 31 E CA 1.628 58.037 56.400 0.015 0.000 0.829 31 E CB 0.718 30.424 29.700 0.009 0.000 0.781 31 E HN -0.376 7.833 8.360 0.016 0.161 0.466 32 I N -4.914 115.663 120.570 0.012 0.000 2.439 32 I HA -0.152 4.024 4.170 0.009 0.000 0.251 32 I C 0.791 176.916 176.117 0.013 0.000 1.139 32 I CA 1.721 63.028 61.300 0.011 0.000 1.438 32 I CB -0.025 37.980 38.000 0.009 0.000 1.085 32 I HN -0.651 7.566 8.210 0.012 0.000 0.427 33 D N -0.358 120.052 120.400 0.016 0.000 2.221 33 D HA -0.269 4.380 4.640 0.016 0.000 0.204 33 D C 0.037 176.349 176.300 0.020 0.000 0.982 33 D CA 2.097 56.108 54.000 0.018 0.000 0.857 33 D CB 0.396 41.208 40.800 0.021 0.000 0.934 33 D HN -0.389 7.978 8.370 0.017 0.013 0.475 34 N N -2.691 116.021 118.700 0.020 0.000 2.319 34 N HA 0.257 5.011 4.740 0.023 0.000 0.305 34 N C -1.849 173.671 175.510 0.017 0.000 1.103 34 N CA -2.681 50.382 53.050 0.021 0.000 0.815 34 N CB 1.658 40.160 38.487 0.025 0.000 1.288 34 N HN -0.750 7.495 8.380 0.019 0.147 0.493 35 P HA 0.111 4.538 4.420 0.012 0.000 0.225 35 P C -1.006 176.300 177.300 0.011 0.000 1.768 35 P CA -0.215 62.894 63.100 0.014 0.000 0.943 35 P CB -1.664 30.046 31.700 0.017 0.000 1.936 36 G N 1.180 109.985 108.800 0.008 0.000 3.860 36 G HA2 0.081 4.042 3.960 0.001 0.000 0.269 36 G HA3 0.081 4.042 3.960 0.001 0.000 0.269 36 G C -0.583 174.316 174.900 -0.001 0.000 1.112 36 G CA -0.820 44.281 45.100 0.002 0.000 1.674 36 G HN 0.210 8.421 8.290 0.009 0.084 0.628 37 K N 0.921 121.321 120.400 0.000 0.000 3.226 37 K HA 0.049 4.368 4.320 -0.001 0.000 0.268 37 K C -0.898 175.699 176.600 -0.004 0.000 1.217 37 K CA -0.310 55.976 56.287 -0.001 0.000 1.242 37 K CB -2.183 30.318 32.500 0.001 0.000 1.389 37 K HN -0.352 7.844 8.250 0.002 0.055 0.406 38 E N -2.729 117.467 120.200 -0.008 0.000 2.847 38 E HA 0.094 4.438 4.350 -0.010 0.000 0.233 38 E C -2.224 174.366 176.600 -0.017 0.000 1.052 38 E CA -0.111 56.282 56.400 -0.012 0.000 1.179 38 E CB -0.464 29.229 29.700 -0.013 0.000 1.080 38 E HN -0.247 8.007 8.360 -0.008 0.101 0.401 39 I N -1.085 119.475 120.570 -0.016 0.000 3.042 39 I HA 0.305 4.459 4.170 -0.025 0.000 0.310 39 I C -0.939 175.167 176.117 -0.018 0.000 1.117 39 I CA -1.279 60.008 61.300 -0.021 0.000 1.003 39 I CB 3.092 41.078 38.000 -0.023 0.000 1.228 39 I HN -0.434 7.769 8.210 -0.012 0.000 0.443 40 T N 6.291 120.832 114.554 -0.021 0.000 2.893 40 T HA 0.351 4.693 4.350 -0.013 0.000 0.293 40 T C -2.007 172.682 174.700 -0.018 0.000 1.027 40 T CA -0.193 61.897 62.100 -0.016 0.000 0.988 40 T CB 2.521 71.380 68.868 -0.015 0.000 1.043 40 T HN 0.066 8.290 8.240 -0.026 0.000 0.461 41 V N 3.397 123.303 119.914 -0.013 0.000 2.994 41 V HA 0.092 4.202 4.120 -0.017 0.000 0.318 41 V C -0.856 175.234 176.094 -0.006 0.000 1.085 41 V CA -1.362 60.932 62.300 -0.011 0.000 0.998 41 V CB 2.313 34.132 31.823 -0.007 0.000 1.063 41 V HN 0.263 8.448 8.190 -0.009 0.000 0.447 42 E N 1.633 121.832 120.200 -0.002 0.000 3.284 42 E HA 0.145 4.497 4.350 0.004 0.000 0.277 42 E C -1.763 174.845 176.600 0.014 0.000 1.218 42 E CA -0.724 55.678 56.400 0.004 0.000 0.925 42 E CB 1.966 31.667 29.700 0.003 0.000 1.409 42 E HN 0.827 9.097 8.360 -0.003 0.088 0.388 43 D N 1.125 121.533 120.400 0.012 0.000 2.380 43 D HA 0.231 4.888 4.640 0.029 0.000 0.230 43 D C 0.074 176.382 176.300 0.014 0.000 1.154 43 D CA -0.005 54.005 54.000 0.017 0.000 0.859 43 D CB -0.104 40.702 40.800 0.009 0.000 1.045 43 D HN 0.168 8.542 8.370 0.007 0.000 0.495 44 R N 5.839 126.353 120.500 0.025 0.000 2.052 44 R HA 0.005 4.352 4.340 0.011 0.000 0.224 44 R C 0.741 177.035 176.300 -0.011 0.000 1.149 44 R CA 1.100 57.209 56.100 0.015 0.000 0.962 44 R CB 1.314 31.637 30.300 0.039 0.000 0.856 44 R HN 0.229 8.526 8.270 0.045 0.000 0.433 45 R N -6.195 114.287 120.500 -0.031 0.000 1.665 45 R HA -0.088 4.223 4.340 -0.047 0.000 0.028 45 R C 0.390 176.608 176.300 -0.136 0.000 0.822 45 R CA 0.576 56.637 56.100 -0.065 0.000 3.520 45 R CB -0.078 30.185 30.300 -0.061 0.000 0.749 45 R HN -0.461 7.796 8.270 -0.022 0.000 0.579 46 A N 0.043 122.724 122.820 -0.233 0.000 1.898 46 A HA 0.006 4.084 4.320 -0.404 0.000 0.214 46 A C -1.285 175.896 177.584 -0.672 0.000 1.183 46 A CA 2.132 53.846 52.037 -0.538 0.000 0.622 46 A CB 0.290 18.832 19.000 -0.763 0.000 0.824 46 A HN -0.004 8.041 8.150 -0.175 0.000 0.444 47 Y N -6.987 113.301 120.300 -0.021 0.000 2.633 47 Y HA 0.105 4.724 4.550 -0.026 -0.085 0.339 47 Y C -1.576 174.309 175.900 -0.025 0.000 1.045 47 Y CA -1.483 56.601 58.100 -0.027 0.000 1.098 47 Y CB 3.291 41.729 38.460 -0.037 0.000 1.296 47 Y HN -0.679 7.553 8.280 -0.080 0.000 0.494 48 V N -0.364 119.638 119.914 0.147 0.000 2.407 48 V HA 0.285 4.440 4.120 0.059 0.000 0.291 48 V C -1.878 174.241 176.094 0.041 0.000 1.018 48 V CA -1.301 61.041 62.300 0.070 0.000 0.842 48 V CB 1.162 33.015 31.823 0.050 0.000 0.996 48 V HN 1.123 9.302 8.190 0.166 0.111 0.426 49 R N 7.853 128.368 120.500 0.024 0.000 2.711 49 R HA 1.041 5.585 4.340 -0.022 -0.217 0.284 49 R C -1.657 174.632 176.300 -0.018 0.000 0.968 49 R CA -2.109 53.986 56.100 -0.008 0.000 0.924 49 R CB 4.051 34.344 30.300 -0.011 0.000 1.162 49 R HN -0.223 8.065 8.270 0.030 0.000 0.465 50 I N 0.477 121.021 120.570 -0.042 0.000 3.145 50 I HA 0.349 4.499 4.170 -0.035 0.000 0.313 50 I C -2.350 173.729 176.117 -0.062 0.000 1.122 50 I CA -1.397 59.871 61.300 -0.054 0.000 0.987 50 I CB 5.422 43.376 38.000 -0.075 0.000 1.236 50 I HN -0.172 8.005 8.210 -0.056 0.000 0.453 51 A N 0.184 122.970 122.820 -0.056 0.000 3.007 51 A HA 0.896 5.447 4.320 -0.047 -0.259 0.314 51 A C -1.782 175.772 177.584 -0.051 0.000 1.153 51 A CA -1.193 50.817 52.037 -0.046 0.000 0.780 51 A CB 1.374 20.359 19.000 -0.026 0.000 1.258 51 A HN 0.461 8.580 8.150 -0.051 0.000 0.460 52 A N 3.049 125.827 122.820 -0.071 0.000 2.240 52 A HA 0.238 4.528 4.320 -0.050 0.000 0.292 52 A C 0.159 177.710 177.584 -0.054 0.000 1.121 52 A CA -1.506 50.494 52.037 -0.062 0.000 0.851 52 A CB 1.653 20.605 19.000 -0.081 0.000 1.167 52 A HN -0.548 7.543 8.150 -0.099 0.000 0.503 53 E N 0.556 120.723 120.200 -0.054 0.000 2.028 53 E HA -0.358 3.933 4.350 -0.099 0.000 0.191 53 E C 1.080 177.613 176.600 -0.112 0.000 0.988 53 E CA 3.246 59.595 56.400 -0.085 0.000 0.799 53 E CB 0.409 30.067 29.700 -0.071 0.000 0.755 53 E HN 0.562 8.896 8.360 -0.042 0.000 0.447 54 G N -4.222 104.557 108.800 -0.036 0.000 4.203 54 G HA2 -0.201 3.854 3.960 0.159 0.000 0.197 54 G HA3 -0.201 3.739 3.960 -0.033 0.000 0.197 54 G C -2.301 172.675 174.900 0.127 0.000 1.112 54 G CA -0.129 45.004 45.100 0.055 0.000 0.856 54 G HN -0.266 8.015 8.290 -0.015 0.000 0.317 55 E N 3.711 123.964 120.200 0.088 0.000 1.993 55 E HA 0.308 4.949 4.350 0.293 -0.114 0.271 55 E C -0.993 175.666 176.600 0.098 0.000 1.008 55 E CA -0.586 55.916 56.400 0.170 0.000 0.814 55 E CB 0.346 30.144 29.700 0.164 0.000 1.098 55 E HN -0.047 8.325 8.360 0.020 0.000 0.407 56 L N 5.535 126.782 121.223 0.040 0.000 2.309 56 L HA 0.450 4.813 4.340 0.038 0.000 0.261 56 L C -1.409 175.432 176.870 -0.049 0.000 1.021 56 L CA -2.173 52.675 54.840 0.014 0.000 0.823 56 L CB 3.366 45.440 42.059 0.025 0.000 1.366 56 L HN 0.542 8.760 8.230 -0.020 0.000 0.423 57 I N -4.487 116.081 120.570 -0.003 0.000 2.571 57 I HA 0.192 4.311 4.170 -0.085 0.000 0.286 57 I C -2.084 174.039 176.117 0.011 0.000 1.134 57 I CA -0.527 60.765 61.300 -0.013 0.000 1.052 57 I CB 1.913 39.940 38.000 0.044 0.000 1.237 57 I HN 0.031 8.431 8.210 0.022 -0.177 0.435 58 L N 5.094 126.318 121.223 0.002 0.000 2.325 58 L HA 0.528 5.017 4.340 0.028 -0.132 0.278 58 L C 0.428 177.305 176.870 0.011 0.000 1.023 58 L CA -0.918 53.935 54.840 0.021 0.000 0.811 58 L CB 2.782 44.870 42.059 0.049 0.000 1.249 58 L HN 0.745 8.848 8.230 -0.032 0.108 0.431 59 T N -3.161 111.404 114.554 0.019 0.000 3.170 59 T HA 0.361 4.719 4.350 0.014 0.000 0.288 59 T C 0.921 175.634 174.700 0.020 0.000 0.992 59 T CA -0.771 61.340 62.100 0.017 0.000 0.909 59 T CB 1.000 69.879 68.868 0.019 0.000 1.133 59 T HN 1.262 10.115 8.240 0.023 -0.600 0.530 60 R N 2.147 122.661 120.500 0.024 0.000 2.788 60 R HA 0.095 4.447 4.340 0.020 0.000 0.264 60 R C -0.092 176.225 176.300 0.028 0.000 1.267 60 R CA -1.511 54.603 56.100 0.024 0.000 1.213 60 R CB -1.088 29.226 30.300 0.025 0.000 1.256 60 R HN -0.278 8.064 8.270 0.027 -0.056 0.556 61 K N -0.087 120.331 120.400 0.030 0.000 2.281 61 K HA -0.262 4.087 4.320 0.048 0.000 0.203 61 K C 1.231 177.857 176.600 0.044 0.000 1.046 61 K CA 2.575 58.887 56.287 0.042 0.000 0.938 61 K CB -0.688 31.836 32.500 0.039 0.000 0.737 61 K HN 0.028 8.184 8.250 0.026 0.109 0.458 62 T N 0.471 115.044 114.554 0.030 0.000 2.737 62 T HA -0.266 4.103 4.350 0.033 0.000 0.265 62 T C 1.463 176.167 174.700 0.007 0.000 1.038 62 T CA 3.658 65.772 62.100 0.023 0.000 1.144 62 T CB -0.368 68.511 68.868 0.018 0.000 0.866 62 T HN -0.340 7.881 8.240 0.026 0.035 0.434 63 L N 0.378 121.604 121.223 0.005 0.000 2.131 63 L HA -0.170 4.161 4.340 -0.015 0.000 0.210 63 L C 1.561 178.420 176.870 -0.020 0.000 1.092 63 L CA 3.033 57.869 54.840 -0.007 0.000 0.759 63 L CB -0.299 41.760 42.059 0.000 0.000 0.903 63 L HN -0.771 7.390 8.230 0.012 0.077 0.435 64 E N -2.153 118.046 120.200 -0.001 0.000 2.285 64 E HA -0.209 4.129 4.350 -0.020 0.000 0.194 64 E C 1.699 178.268 176.600 -0.052 0.000 0.997 64 E CA 2.565 58.962 56.400 -0.005 0.000 0.845 64 E CB -0.231 29.495 29.700 0.044 0.000 0.782 64 E HN -0.354 7.921 8.360 0.016 0.095 0.491 65 E N -1.562 118.622 120.200 -0.028 0.000 2.122 65 E HA -0.111 4.197 4.350 -0.069 0.000 0.190 65 E C 2.419 178.895 176.600 -0.205 0.000 0.977 65 E CA 2.528 58.894 56.400 -0.056 0.000 0.820 65 E CB 0.292 30.046 29.700 0.090 0.000 0.770 65 E HN -0.454 7.741 8.360 0.003 0.167 0.462 66 Q N 0.466 120.195 119.800 -0.118 0.000 2.079 66 Q HA -0.239 4.039 4.340 -0.104 0.000 0.200 66 Q C 2.781 178.679 176.000 -0.169 0.000 0.974 66 Q CA 2.912 58.645 55.803 -0.115 0.000 0.840 66 Q CB 0.077 28.779 28.738 -0.061 0.000 0.898 66 Q HN 0.174 8.304 8.270 -0.068 0.100 0.430 67 L N -3.188 117.932 121.223 -0.172 0.000 2.211 67 L HA -0.279 3.992 4.340 -0.115 0.000 0.216 67 L C 0.882 177.606 176.870 -0.244 0.000 1.092 67 L CA 1.889 56.628 54.840 -0.168 0.000 0.767 67 L CB 0.239 42.217 42.059 -0.134 0.000 0.894 67 L HN -0.622 7.524 8.230 -0.141 0.000 0.437 68 G N -5.703 102.834 108.800 -0.438 0.000 4.101 68 G HA2 0.242 4.031 3.960 -0.285 0.000 0.262 68 G HA3 0.242 3.827 3.960 -0.624 0.000 0.262 68 G C -1.207 173.278 174.900 -0.691 0.000 1.181 68 G CA -0.089 44.691 45.100 -0.532 0.000 0.640 68 G HN -0.715 7.111 8.290 -0.521 0.151 0.467 69 R N -0.824 119.496 120.500 -0.300 0.000 2.103 69 R HA -0.174 4.218 4.340 -0.089 -0.105 0.242 69 R C -0.611 175.744 176.300 0.093 0.000 1.142 69 R CA 2.795 58.840 56.100 -0.090 0.000 0.960 69 R CB -1.604 28.678 30.300 -0.030 0.000 0.858 69 R HN -0.483 7.659 8.270 -0.212 0.000 0.439 70 P HA 0.031 4.528 4.420 0.129 0.000 0.231 70 P C -1.684 175.760 177.300 0.241 0.000 1.756 70 P CA 0.198 63.368 63.100 0.118 0.000 0.990 70 P CB -1.689 30.043 31.700 0.053 0.000 1.973 71 F N -0.949 119.004 119.950 0.006 0.000 3.630 71 F HA 0.223 4.754 4.527 0.006 0.000 0.329 71 F C -2.256 173.548 175.800 0.006 0.000 1.149 71 F CA -1.753 56.251 58.000 0.006 0.000 0.876 71 F CB 1.556 40.561 39.000 0.008 0.000 1.619 71 F HN 0.004 8.606 8.300 0.609 0.064 0.515 72 N N -0.695 117.414 118.700 -0.985 0.000 3.387 72 N HA 0.160 4.470 4.740 -0.716 0.000 0.322 72 N C -1.380 173.288 175.510 -1.403 0.000 1.588 72 N CA -1.403 51.066 53.050 -0.967 0.000 0.778 72 N CB 1.924 40.177 38.487 -0.389 0.000 1.883 72 N HN -0.416 7.419 8.380 -0.908 0.000 0.628 73 M N -1.350 117.871 119.600 -0.632 0.000 2.514 73 M HA -0.058 4.160 4.480 -0.437 0.000 0.258 73 M C 1.573 177.742 176.300 -0.218 0.000 1.119 73 M CA 2.166 57.239 55.300 -0.378 0.000 1.111 73 M CB 0.683 33.167 32.600 -0.192 0.000 1.390 73 M HN 0.219 8.261 8.290 -0.413 0.000 0.475 74 Q N 0.255 119.929 119.800 -0.209 0.000 2.226 74 Q HA -0.365 3.933 4.340 -0.070 0.000 0.204 74 Q C 1.821 177.789 176.000 -0.052 0.000 0.975 74 Q CA 3.800 59.543 55.803 -0.101 0.000 0.866 74 Q CB -0.126 28.562 28.738 -0.084 0.000 0.915 74 Q HN 0.307 8.390 8.270 -0.261 0.031 0.440 75 E N -2.308 117.851 120.200 -0.068 0.000 2.106 75 E HA -0.279 4.105 4.350 0.057 0.000 0.192 75 E C 1.991 178.654 176.600 0.105 0.000 0.984 75 E CA 2.603 59.041 56.400 0.064 0.000 0.806 75 E CB -0.540 29.291 29.700 0.219 0.000 0.750 75 E HN -0.222 7.998 8.360 -0.203 0.019 0.458 76 L N -0.772 120.507 121.223 0.094 0.000 1.976 76 L HA -0.297 4.141 4.340 0.163 0.000 0.209 76 L C 1.401 178.329 176.870 0.096 0.000 1.071 76 L CA 3.416 58.328 54.840 0.121 0.000 0.746 76 L CB -0.014 42.110 42.059 0.108 0.000 0.890 76 L HN -0.525 7.597 8.230 0.017 0.119 0.432 77 E N -2.933 117.303 120.200 0.060 0.000 2.401 77 E HA -0.289 4.125 4.350 0.107 0.000 0.199 77 E C 1.023 177.665 176.600 0.070 0.000 1.023 77 E CA 1.860 58.302 56.400 0.071 0.000 0.859 77 E CB 0.310 30.032 29.700 0.036 0.000 0.780 77 E HN -0.777 7.599 8.360 0.027 0.000 0.523 78 I N -2.206 118.399 120.570 0.059 0.000 2.494 78 I HA -0.130 4.066 4.170 0.043 0.000 0.250 78 I C 0.848 176.999 176.117 0.056 0.000 1.112 78 I CA 0.637 61.968 61.300 0.051 0.000 1.438 78 I CB 0.514 38.540 38.000 0.044 0.000 1.111 78 I HN -0.724 7.399 8.210 0.058 0.122 0.431 79 N N 1.186 119.931 118.700 0.074 0.000 3.127 79 N HA -0.116 4.662 4.740 0.063 0.000 0.317 79 N C -1.110 174.429 175.510 0.049 0.000 1.242 79 N CA 0.430 53.523 53.050 0.071 0.000 1.203 79 N CB -1.811 36.732 38.487 0.093 0.000 1.462 79 N HN 0.269 8.513 8.380 0.089 0.189 0.546 80 L N -1.231 119.999 121.223 0.010 0.000 2.346 80 L HA 0.099 4.355 4.340 -0.140 0.000 0.274 80 L C -0.976 175.808 176.870 -0.144 0.000 1.007 80 L CA -1.219 53.567 54.840 -0.090 0.000 0.818 80 L CB 1.605 43.646 42.059 -0.030 0.000 1.284 80 L HN 0.032 8.205 8.230 0.019 0.069 0.424 81 A N 4.270 126.920 122.820 -0.284 0.000 1.971 81 A HA 0.279 4.478 4.320 -0.202 0.000 0.200 81 A C -0.530 176.851 177.584 -0.338 0.000 1.658 81 A CA 0.425 52.297 52.037 -0.275 0.000 0.962 81 A CB 2.461 21.300 19.000 -0.267 0.000 1.053 81 A HN 0.667 8.548 8.150 -0.447 0.000 0.533 82 S N -4.544 110.864 115.700 -0.486 0.000 2.636 82 S HA 0.342 4.639 4.470 -0.288 0.000 0.266 82 S C -2.388 171.867 174.600 -0.574 0.000 1.147 82 S CA 0.100 58.065 58.200 -0.392 0.000 0.815 82 S CB 1.735 64.799 63.200 -0.227 0.000 1.119 82 S HN -0.171 7.639 8.310 -0.635 0.120 0.470 83 F N -0.882 119.061 119.950 -0.012 0.000 2.745 83 F HA 0.388 5.048 4.527 -0.002 -0.134 0.316 83 F C -0.588 175.198 175.800 -0.023 0.000 1.155 83 F CA 0.001 58.003 58.000 0.004 0.000 0.937 83 F CB 2.662 41.691 39.000 0.047 0.000 1.361 83 F HN 0.003 8.323 8.300 0.034 0.000 0.472 84 A N -0.807 122.141 122.820 0.213 0.000 1.853 84 A HA 0.059 4.400 4.320 0.035 0.000 0.204 84 A C -0.686 176.845 177.584 -0.088 0.000 1.724 84 A CA 0.421 52.487 52.037 0.048 0.000 1.105 84 A CB 0.420 19.454 19.000 0.056 0.000 1.101 84 A HN 0.119 8.429 8.150 0.267 0.000 0.495 85 G N -1.384 107.372 108.800 -0.073 0.000 3.039 85 G HA2 0.222 3.966 3.960 -0.361 0.000 0.159 85 G HA3 0.222 4.091 3.960 -0.152 0.000 0.159 85 G C -2.044 172.802 174.900 -0.091 0.000 1.284 85 G CA -0.818 44.172 45.100 -0.182 0.000 0.996 85 G HN -0.222 8.085 8.290 0.029 0.000 0.592 86 Q N -1.209 118.574 119.800 -0.028 0.000 2.385 86 Q HA 0.346 4.601 4.340 -0.142 0.000 0.262 86 Q C -2.009 173.966 176.000 -0.043 0.000 1.050 86 Q CA -1.222 54.552 55.803 -0.049 0.000 0.903 86 Q CB 2.622 31.364 28.738 0.007 0.000 1.325 86 Q HN 0.681 8.861 8.270 0.032 0.110 0.485 87 I N -1.451 119.006 120.570 -0.188 0.000 2.842 87 I HA 0.382 4.421 4.170 -0.430 -0.127 0.297 87 I C -2.279 173.686 176.117 -0.253 0.000 1.380 87 I CA -1.599 59.443 61.300 -0.430 0.000 1.018 87 I CB 3.636 41.041 38.000 -0.993 0.000 1.311 87 I HN 0.243 8.357 8.210 -0.160 0.000 0.439 88 Q N 4.661 124.323 119.800 -0.230 0.000 2.269 88 Q HA 0.372 4.652 4.340 -0.100 0.000 0.263 88 Q C -2.049 173.882 176.000 -0.117 0.000 0.983 88 Q CA -1.377 54.379 55.803 -0.078 0.000 0.777 88 Q CB 4.037 32.844 28.738 0.114 0.000 1.273 88 Q HN 0.994 8.924 8.270 -0.379 0.112 0.440 89 A N 5.089 127.841 122.820 -0.112 0.000 2.295 89 A HA 0.333 4.697 4.320 -0.107 -0.108 0.318 89 A C -1.442 176.118 177.584 -0.039 0.000 1.134 89 A CA -1.209 50.775 52.037 -0.089 0.000 0.827 89 A CB 1.526 20.474 19.000 -0.087 0.000 1.136 89 A HN 0.273 8.361 8.150 -0.105 0.000 0.493 90 D N 0.236 120.621 120.400 -0.025 0.000 2.621 90 D HA 0.162 4.797 4.640 -0.008 0.000 0.255 90 D C 0.983 177.279 176.300 -0.005 0.000 1.122 90 D CA -1.376 52.619 54.000 -0.008 0.000 1.096 90 D CB 2.283 43.086 40.800 0.004 0.000 1.282 90 D HN 0.177 8.400 8.370 -0.028 0.130 0.619 91 E N -0.809 119.390 120.200 -0.000 0.000 2.149 91 E HA -0.337 4.012 4.350 -0.002 0.000 0.215 91 E C -0.710 175.895 176.600 0.008 0.000 1.055 91 E CA 2.499 58.900 56.400 0.002 0.000 0.870 91 E CB -0.138 29.565 29.700 0.005 0.000 0.764 91 E HN 0.385 8.745 8.360 0.001 0.000 0.463 92 D N -4.094 116.313 120.400 0.012 0.000 3.060 92 D HA 0.085 4.740 4.640 0.026 0.000 0.326 92 D C -1.984 174.326 176.300 0.016 0.000 1.253 92 D CA -0.968 53.044 54.000 0.020 0.000 0.737 92 D CB -0.131 40.683 40.800 0.025 0.000 1.260 92 D HN -0.058 8.328 8.370 0.010 -0.010 0.542 93 Q N -3.245 116.558 119.800 0.006 0.000 2.633 93 Q HA 0.215 4.558 4.340 0.005 0.000 0.289 93 Q C -2.731 173.250 176.000 -0.032 0.000 0.940 93 Q CA -0.254 55.547 55.803 -0.003 0.000 0.785 93 Q CB 2.941 31.680 28.738 0.002 0.000 1.467 93 Q HN -0.550 7.720 8.270 0.000 0.000 0.401 94 I N -0.033 120.505 120.570 -0.054 0.000 2.529 94 I HA 0.404 4.477 4.170 -0.161 0.000 0.284 94 I C -2.903 173.099 176.117 -0.191 0.000 1.088 94 I CA -0.933 60.284 61.300 -0.139 0.000 1.062 94 I CB 2.901 40.825 38.000 -0.126 0.000 1.218 94 I HN 0.897 8.972 8.210 -0.033 0.115 0.442 95 R N 7.299 127.628 120.500 -0.285 0.000 2.445 95 R HA 0.628 4.793 4.340 -0.291 0.000 0.308 95 R C -1.896 173.908 176.300 -0.826 0.000 0.961 95 R CA -2.947 52.892 56.100 -0.435 0.000 0.862 95 R CB 1.609 31.748 30.300 -0.269 0.000 1.144 95 R HN 0.855 8.861 8.270 -0.254 0.111 0.447 96 F N 2.673 122.174 119.950 -0.748 0.000 2.443 96 F HA 0.177 4.402 4.527 -0.503 0.000 0.335 96 F C -1.329 173.999 175.800 -0.786 0.000 1.104 96 F CA -0.883 56.750 58.000 -0.612 0.000 1.013 96 F CB 3.629 42.469 39.000 -0.266 0.000 1.136 96 F HN -0.155 7.931 8.300 -0.357 0.000 0.470 97 Y N 1.570 122.003 120.300 0.222 0.000 2.433 97 Y HA 0.430 5.293 4.550 0.162 -0.216 0.337 97 Y C -0.654 175.344 175.900 0.164 0.000 1.026 97 Y CA -1.626 56.566 58.100 0.153 0.000 1.037 97 Y CB 2.918 41.422 38.460 0.073 0.000 1.245 97 Y HN 0.460 8.708 8.280 0.132 0.112 0.443 98 F N 3.954 124.000 119.950 0.161 0.000 2.473 98 F HA -0.051 4.523 4.527 0.079 0.000 0.294 98 F C -0.843 174.998 175.800 0.068 0.000 1.103 98 F CA 0.842 58.889 58.000 0.079 0.000 1.442 98 F CB 1.021 40.031 39.000 0.017 0.000 1.097 98 F HN 0.275 8.754 8.300 0.438 0.083 0.547 99 D N -1.516 119.108 120.400 0.374 0.000 2.583 99 D HA -0.173 4.683 4.640 0.360 0.000 0.232 99 D C 0.487 176.841 176.300 0.090 0.000 1.128 99 D CA 1.814 55.963 54.000 0.249 0.000 0.859 99 D CB 0.886 41.784 40.800 0.163 0.000 1.169 99 D HN -0.235 8.356 8.370 0.368 0.000 0.481 100 K N 4.883 125.320 120.400 0.061 0.000 1.997 100 K HA -0.107 4.182 4.320 -0.052 0.000 0.212 100 K C 0.557 177.161 176.600 0.007 0.000 1.033 100 K CA 1.605 57.889 56.287 -0.006 0.000 0.950 100 K CB 0.486 32.980 32.500 -0.009 0.000 0.751 100 K HN 0.237 8.559 8.250 0.120 0.000 0.444 101 T N 2.420 116.986 114.554 0.021 0.000 2.817 101 T HA -0.119 4.231 4.350 -0.001 0.000 0.295 101 T C -0.624 174.078 174.700 0.003 0.000 0.958 101 T CA 0.702 62.808 62.100 0.010 0.000 1.157 101 T CB 0.163 69.040 68.868 0.016 0.000 0.898 101 T HN -0.297 7.965 8.240 0.037 0.000 0.536 102 M N 0.000 119.590 119.600 -0.017 0.000 2.572 102 M HA 0.000 4.457 4.480 -0.038 0.000 0.227 102 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 102 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 102 M HN 0.000 8.279 8.290 -0.018 0.000 0.411