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 1lun_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNLETYEWYN KSISRDKAEK LLLDTGKEGA FMVRDSRTPG TYTVSVFTKA DATA SEQUENCE IISENPCIKH YHIKETNDSP KRYYVAEKYV FDSIPLLIQY HQYNGGGLVT DATA SEQUENCE RLRYPVCG 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 4 N HA 0.000 4.805 4.740 0.108 0.000 0.220 4 N C 0.000 175.583 175.510 0.121 0.000 1.280 4 N CA 0.000 53.133 53.050 0.138 0.000 0.885 4 N CB 0.000 38.606 38.487 0.198 0.000 1.341 5 N N 0.896 119.671 118.700 0.126 0.000 1.903 5 N HA -0.256 4.580 4.740 0.161 0.000 0.309 5 N C -0.381 175.099 175.510 -0.049 0.000 1.241 5 N CA 0.832 53.927 53.050 0.075 0.000 0.802 5 N CB 0.501 39.028 38.487 0.066 0.000 1.026 5 N HN -0.068 8.395 8.380 0.137 0.000 0.492 6 L N -2.869 118.177 121.223 -0.294 0.000 2.357 6 L HA 0.006 4.486 4.340 0.234 0.000 0.211 6 L C 0.305 176.951 176.870 -0.373 0.000 1.075 6 L CA 0.355 55.048 54.840 -0.244 0.000 0.830 6 L CB 0.381 42.090 42.059 -0.583 0.000 0.996 6 L HN -0.034 7.927 8.230 -0.449 0.000 0.467 7 E N -1.910 118.091 120.200 -0.331 0.000 1.374 7 E HA -0.318 4.305 4.350 0.455 0.000 0.218 7 E C -0.576 175.933 176.600 -0.151 0.000 0.483 7 E CA 1.326 57.762 56.400 0.061 0.000 0.655 7 E CB -1.536 28.241 29.700 0.127 0.000 0.981 7 E HN 0.114 8.166 8.360 -0.513 0.000 0.289 8 T N -3.467 110.899 114.554 -0.314 0.000 4.098 8 T HA -0.019 4.148 4.350 -0.305 0.000 0.291 8 T C -1.448 172.835 174.700 -0.696 0.000 0.931 8 T CA 0.137 61.949 62.100 -0.480 0.000 0.688 8 T CB 0.615 69.156 68.868 -0.546 0.000 1.129 8 T HN -0.257 7.828 8.240 -0.260 -0.000 0.839 9 Y N 1.767 121.657 120.300 -0.683 0.000 2.336 9 Y HA 0.014 4.146 4.550 -0.697 0.000 0.335 9 Y C 1.335 176.732 175.900 -0.837 0.000 1.046 9 Y CA -1.026 56.408 58.100 -1.110 0.000 1.198 9 Y CB 0.334 37.009 38.460 -2.974 0.000 1.182 9 Y HN -0.690 7.183 8.280 -0.679 0.000 0.502 10 E N 4.409 124.384 120.200 -0.375 0.000 2.253 10 E HA -0.478 3.751 4.350 -0.202 0.000 0.202 10 E C -0.528 175.960 176.600 -0.187 0.000 1.014 10 E CA 2.775 59.040 56.400 -0.225 0.000 0.823 10 E CB -0.625 28.963 29.700 -0.187 0.000 0.736 10 E HN 0.602 8.793 8.360 -0.281 0.000 0.478 11 W N -8.667 112.577 121.300 -0.094 0.000 2.640 11 W HA 0.044 4.652 4.660 -0.523 -0.262 0.268 11 W C -0.563 175.779 176.519 -0.295 0.000 1.263 11 W CA -2.287 54.786 57.345 -0.453 0.000 1.344 11 W CB -0.035 28.778 29.460 -1.078 0.000 1.093 11 W HN -0.595 7.144 8.180 -0.648 0.052 0.603 12 Y N 2.699 122.806 120.300 -0.322 0.000 2.359 12 Y HA -0.276 4.485 4.550 0.158 -0.116 0.330 12 Y C -1.542 174.301 175.900 -0.095 0.000 1.143 12 Y CA 2.066 60.093 58.100 -0.122 0.000 1.318 12 Y CB 0.659 38.953 38.460 -0.277 0.000 1.234 12 Y HN 0.003 7.761 8.280 -0.637 0.140 0.522 13 N N 6.429 124.771 118.700 -0.596 0.000 2.609 13 N HA 0.256 4.826 4.740 -0.284 0.000 0.268 13 N C -1.477 173.702 175.510 -0.553 0.000 1.106 13 N CA -1.031 51.764 53.050 -0.424 0.000 0.823 13 N CB 2.496 40.838 38.487 -0.242 0.000 1.263 13 N HN 0.554 8.304 8.380 -0.869 0.108 0.533 14 K N 3.039 123.178 120.400 -0.436 0.000 2.336 14 K HA -0.041 4.086 4.320 -0.322 0.000 0.262 14 K C -0.014 176.505 176.600 -0.136 0.000 0.992 14 K CA 0.943 57.091 56.287 -0.231 0.000 0.927 14 K CB 0.230 32.741 32.500 0.018 0.000 0.956 14 K HN 0.075 8.151 8.250 -0.289 0.000 0.495 15 S N -2.972 112.681 115.700 -0.077 0.000 3.002 15 S HA -0.396 4.049 4.470 -0.042 0.000 0.289 15 S C -0.394 174.154 174.600 -0.086 0.000 1.309 15 S CA 1.612 59.776 58.200 -0.060 0.000 1.195 15 S CB -0.167 63.010 63.200 -0.040 0.000 1.433 15 S HN 0.371 8.655 8.310 -0.042 0.000 0.711 16 I N -0.511 119.983 120.570 -0.127 0.000 3.112 16 I HA -0.207 3.897 4.170 -0.109 0.000 0.284 16 I C -1.319 174.718 176.117 -0.133 0.000 1.227 16 I CA 1.753 62.974 61.300 -0.131 0.000 1.369 16 I CB 0.647 38.550 38.000 -0.163 0.000 1.376 16 I HN -0.820 7.163 8.210 -0.165 0.129 0.608 17 S N -1.031 114.584 115.700 -0.142 0.000 2.841 17 S HA 0.218 4.580 4.470 -0.181 0.000 0.318 17 S C 0.615 175.040 174.600 -0.291 0.000 1.127 17 S CA -1.303 56.790 58.200 -0.178 0.000 0.883 17 S CB 2.588 65.712 63.200 -0.127 0.000 1.271 17 S HN -0.133 8.102 8.310 -0.126 0.000 0.567 18 R N -0.503 119.765 120.500 -0.386 0.000 2.090 18 R HA -0.176 3.228 4.340 -1.561 0.000 0.228 18 R C 0.882 177.004 176.300 -0.297 0.000 1.110 18 R CA 3.316 58.933 56.100 -0.805 0.000 0.973 18 R CB -0.521 29.437 30.300 -0.570 0.000 0.869 18 R HN 0.443 8.548 8.270 -0.275 0.000 0.440 19 D N -0.027 120.313 120.400 -0.100 0.000 2.103 19 D HA -0.139 4.550 4.640 0.082 0.000 0.199 19 D C 1.808 178.121 176.300 0.020 0.000 0.978 19 D CA 3.373 57.381 54.000 0.013 0.000 0.829 19 D CB -0.896 39.902 40.800 -0.004 0.000 0.981 19 D HN 0.241 8.534 8.370 -0.129 0.000 0.464 20 K N -0.221 120.164 120.400 -0.025 0.000 2.009 20 K HA -0.304 4.008 4.320 -0.013 0.000 0.210 20 K C 1.892 178.492 176.600 0.000 0.000 1.049 20 K CA 3.201 59.475 56.287 -0.022 0.000 0.929 20 K CB -0.580 31.889 32.500 -0.051 0.000 0.714 20 K HN 0.016 8.230 8.250 -0.059 0.000 0.440 21 A N -0.672 122.151 122.820 0.006 0.000 1.873 21 A HA -0.476 3.840 4.320 -0.008 0.000 0.218 21 A C 1.699 179.341 177.584 0.098 0.000 1.193 21 A CA 3.613 55.677 52.037 0.045 0.000 0.629 21 A CB -0.854 18.197 19.000 0.086 0.000 0.826 21 A HN -0.476 7.653 8.150 -0.036 0.000 0.447 22 E N -1.915 118.398 120.200 0.189 0.000 2.085 22 E HA -0.483 3.973 4.350 0.177 0.000 0.194 22 E C 2.394 179.061 176.600 0.112 0.000 0.994 22 E CA 3.144 59.643 56.400 0.165 0.000 0.801 22 E CB -0.280 29.518 29.700 0.165 0.000 0.743 22 E HN -0.540 7.984 8.360 0.273 0.000 0.453 23 K N 0.899 121.340 120.400 0.069 0.000 2.009 23 K HA -0.329 4.016 4.320 0.043 0.000 0.210 23 K C 2.509 179.109 176.600 0.000 0.000 1.049 23 K CA 3.320 59.626 56.287 0.032 0.000 0.929 23 K CB -0.236 32.272 32.500 0.014 0.000 0.714 23 K HN -0.001 8.103 8.250 0.071 0.188 0.440 24 L N -2.342 118.872 121.223 -0.015 0.000 2.042 24 L HA -0.314 3.996 4.340 -0.050 0.000 0.210 24 L C 2.231 179.043 176.870 -0.097 0.000 1.076 24 L CA 3.103 57.913 54.840 -0.049 0.000 0.749 24 L CB -0.948 41.080 42.059 -0.051 0.000 0.893 24 L HN 0.383 8.425 8.230 -0.002 0.187 0.432 25 L N -1.742 119.426 121.223 -0.091 0.000 2.017 25 L HA -0.520 3.615 4.340 -0.341 0.000 0.208 25 L C 2.609 179.179 176.870 -0.499 0.000 1.073 25 L CA 2.942 57.614 54.840 -0.279 0.000 0.745 25 L CB -0.478 41.573 42.059 -0.013 0.000 0.894 25 L HN 0.562 8.590 8.230 -0.017 0.192 0.432 26 L N -2.271 118.891 121.223 -0.102 0.000 2.079 26 L HA -0.413 4.038 4.340 0.186 0.000 0.210 26 L C 2.501 179.316 176.870 -0.092 0.000 1.081 26 L CA 2.596 57.446 54.840 0.017 0.000 0.752 26 L CB -1.274 40.852 42.059 0.111 0.000 0.896 26 L HN 0.746 8.866 8.230 0.031 0.129 0.433 27 D N -2.580 117.758 120.400 -0.104 0.000 2.116 27 D HA -0.258 4.350 4.640 -0.054 0.000 0.193 27 D C 1.882 178.107 176.300 -0.125 0.000 0.998 27 D CA 2.898 56.845 54.000 -0.088 0.000 0.836 27 D CB 0.270 41.027 40.800 -0.072 0.000 0.951 27 D HN -0.219 7.984 8.370 -0.093 0.111 0.449 28 T N -3.062 111.369 114.554 -0.205 0.000 2.866 28 T HA -0.040 4.222 4.350 -0.146 0.000 0.250 28 T C 1.044 175.559 174.700 -0.309 0.000 1.033 28 T CA 0.798 62.768 62.100 -0.218 0.000 1.145 28 T CB 1.483 70.234 68.868 -0.195 0.000 0.866 28 T HN -0.690 7.404 8.240 -0.243 0.000 0.434 29 G N 3.561 111.961 108.800 -0.666 0.000 2.462 29 G HA2 -0.404 1.862 3.960 -2.875 0.000 0.283 29 G HA3 -0.404 3.418 3.960 -0.229 0.000 0.283 29 G C -1.123 173.616 174.900 -0.269 0.000 1.043 29 G CA 0.737 45.312 45.100 -0.875 0.000 1.300 29 G HN 0.373 8.087 8.290 -0.807 0.092 0.518 30 K N -0.608 119.612 120.400 -0.301 0.000 2.416 30 K HA 0.072 4.380 4.320 -0.019 0.000 0.244 30 K C -1.537 175.236 176.600 0.288 0.000 1.044 30 K CA -2.245 54.039 56.287 -0.005 0.000 0.972 30 K CB 1.388 33.787 32.500 -0.168 0.000 1.286 30 K HN -0.451 7.373 8.250 -0.710 0.000 0.500 31 E N -0.082 120.207 120.200 0.148 0.000 2.052 31 E HA -0.091 4.449 4.350 0.164 -0.091 0.283 31 E C 0.177 176.873 176.600 0.159 0.000 1.071 31 E CA -0.222 56.265 56.400 0.144 0.000 0.851 31 E CB -0.209 29.531 29.700 0.067 0.000 1.066 31 E HN -0.024 8.366 8.360 0.050 0.000 0.396 32 G N 4.560 113.471 108.800 0.186 0.000 2.198 32 G HA2 -0.405 3.620 3.960 0.107 0.000 0.257 32 G HA3 -0.405 3.618 3.960 0.105 0.000 0.257 32 G C -0.600 174.435 174.900 0.225 0.000 1.042 32 G CA 0.182 45.373 45.100 0.152 0.000 0.791 32 G HN -0.144 8.258 8.290 0.187 0.000 0.502 33 A N -1.092 121.932 122.820 0.341 0.000 2.591 33 A HA -0.203 4.448 4.320 0.329 -0.134 0.244 33 A C -1.267 176.471 177.584 0.257 0.000 1.031 33 A CA 0.610 52.821 52.037 0.290 0.000 0.767 33 A CB 0.239 19.324 19.000 0.141 0.000 0.942 33 A HN 0.516 8.907 8.150 0.513 0.066 0.514 34 F N 6.979 126.983 119.950 0.089 0.000 2.427 34 F HA 0.603 5.207 4.527 -0.039 -0.101 0.346 34 F C -2.142 173.720 175.800 0.102 0.000 1.120 34 F CA -2.067 55.946 58.000 0.021 0.000 1.033 34 F CB 3.183 42.155 39.000 -0.046 0.000 1.126 34 F HN 0.971 9.301 8.300 0.342 0.176 0.462 35 M N 7.161 126.357 119.600 -0.674 0.000 2.631 35 M HA 0.556 4.708 4.480 -0.635 -0.053 0.288 35 M C -2.104 173.884 176.300 -0.520 0.000 1.260 35 M CA -1.936 53.003 55.300 -0.602 0.000 0.842 35 M CB 5.113 37.594 32.600 -0.197 0.000 1.743 35 M HN 1.170 9.193 8.290 -0.243 0.121 0.461 36 V N 0.971 120.792 119.914 -0.155 0.000 3.049 36 V HA 0.749 5.095 4.120 0.187 -0.114 0.309 36 V C -2.232 173.858 176.094 -0.006 0.000 1.148 36 V CA -1.774 60.630 62.300 0.174 0.000 0.990 36 V CB 4.818 37.102 31.823 0.769 0.000 1.039 36 V HN 1.241 9.278 8.190 -0.143 0.067 0.430 37 R N 2.430 122.979 120.500 0.080 0.000 2.535 37 R HA 0.474 4.758 4.340 -0.369 -0.165 0.274 37 R C -2.140 174.240 176.300 0.133 0.000 1.090 37 R CA -1.603 54.445 56.100 -0.086 0.000 0.930 37 R CB 3.585 33.806 30.300 -0.131 0.000 1.223 37 R HN 1.130 9.450 8.270 0.249 0.099 0.441 38 D N 4.235 124.719 120.400 0.139 0.000 2.423 38 D HA -0.126 4.674 4.640 0.267 0.000 0.238 38 D C -1.180 175.166 176.300 0.077 0.000 1.142 38 D CA 1.859 55.976 54.000 0.195 0.000 0.884 38 D CB 0.967 41.881 40.800 0.191 0.000 1.199 38 D HN 0.426 8.772 8.370 -0.041 0.000 0.438 39 S N 5.562 121.322 115.700 0.099 0.000 3.853 39 S HA 0.145 4.630 4.470 0.026 0.000 0.186 39 S C -0.037 174.587 174.600 0.039 0.000 0.956 39 S CA -0.129 58.136 58.200 0.109 0.000 1.468 39 S CB 1.791 65.288 63.200 0.495 0.000 0.854 39 S HN -0.314 8.027 8.310 0.053 0.000 0.807 40 R N -1.530 118.994 120.500 0.040 0.000 2.068 40 R HA 0.068 4.388 4.340 -0.034 0.000 0.115 40 R C 0.400 176.685 176.300 -0.026 0.000 0.829 40 R CA 0.528 56.623 56.100 -0.009 0.000 2.308 40 R CB 0.846 31.147 30.300 0.002 0.000 1.371 40 R HN 0.279 8.611 8.270 0.102 0.000 0.490 41 T N 3.048 117.595 114.554 -0.012 0.000 2.920 41 T HA -0.101 4.238 4.350 -0.019 0.000 0.422 41 T C -1.215 173.435 174.700 -0.083 0.000 1.073 41 T CA 1.034 63.108 62.100 -0.044 0.000 1.131 41 T CB 0.531 69.360 68.868 -0.066 0.000 1.218 41 T HN -0.482 7.787 8.240 0.049 0.000 0.513 42 P HA -0.178 4.216 4.420 -0.042 0.000 0.228 42 P C -0.921 176.309 177.300 -0.116 0.000 1.143 42 P CA 1.005 64.060 63.100 -0.075 0.000 0.771 42 P CB -0.155 31.510 31.700 -0.059 0.000 0.764 43 G N -5.804 102.887 108.800 -0.182 0.000 2.148 43 G HA2 -0.225 3.606 3.960 -0.216 0.000 0.157 43 G HA3 -0.225 3.632 3.960 -0.173 0.000 0.157 43 G C -0.605 174.034 174.900 -0.436 0.000 1.012 43 G CA -0.140 44.816 45.100 -0.240 0.000 0.677 43 G HN 0.208 8.232 8.290 -0.182 0.156 0.506 44 T N -2.031 112.242 114.554 -0.467 0.000 2.833 44 T HA -0.094 3.937 4.350 -0.532 0.000 0.292 44 T C -1.859 172.582 174.700 -0.432 0.000 1.031 44 T CA -1.416 60.388 62.100 -0.494 0.000 0.937 44 T CB 2.203 70.768 68.868 -0.504 0.000 1.256 44 T HN -0.525 7.484 8.240 -0.384 0.000 0.551 45 Y N -4.781 115.521 120.300 0.003 0.000 2.602 45 Y HA 0.199 5.026 4.550 0.462 0.000 0.342 45 Y C -0.545 175.760 175.900 0.675 0.000 1.029 45 Y CA -1.439 56.892 58.100 0.386 0.000 1.080 45 Y CB 3.731 42.456 38.460 0.442 0.000 1.284 45 Y HN -0.251 8.183 8.280 0.258 0.000 0.485 46 T N 2.349 117.303 114.554 0.667 0.000 2.928 46 T HA 0.522 5.309 4.350 0.597 -0.078 0.284 46 T C -0.676 174.231 174.700 0.345 0.000 1.008 46 T CA -0.449 61.853 62.100 0.337 0.000 1.057 46 T CB 1.204 69.958 68.868 -0.190 0.000 1.018 46 T HN 1.117 9.528 8.240 0.552 0.161 0.493 47 V N 5.492 125.592 119.914 0.310 0.000 2.409 47 V HA 0.333 4.752 4.120 0.295 -0.122 0.290 47 V C -1.625 174.545 176.094 0.127 0.000 1.017 47 V CA -1.375 61.113 62.300 0.314 0.000 0.841 47 V CB 3.092 35.196 31.823 0.468 0.000 1.003 47 V HN 1.123 9.349 8.190 0.301 0.145 0.426 48 S N 8.194 123.925 115.700 0.051 0.000 2.400 48 S HA 0.292 4.903 4.470 0.050 -0.111 0.295 48 S C -0.392 174.161 174.600 -0.078 0.000 1.113 48 S CA -0.857 57.359 58.200 0.026 0.000 1.064 48 S CB -0.154 63.111 63.200 0.109 0.000 0.990 48 S HN 0.920 9.110 8.310 -0.011 0.113 0.502 49 V N 2.685 122.432 119.914 -0.278 0.000 2.435 49 V HA 1.123 5.480 4.120 0.014 -0.229 0.290 49 V C -2.117 173.922 176.094 -0.091 0.000 1.030 49 V CA -2.784 59.395 62.300 -0.202 0.000 0.881 49 V CB 2.200 33.720 31.823 -0.505 0.000 0.983 49 V HN 1.302 9.065 8.190 -0.491 0.132 0.445 50 F N 8.438 128.326 119.950 -0.104 0.000 2.520 50 F HA 0.604 5.190 4.527 -0.114 -0.127 0.322 50 F C -2.156 173.622 175.800 -0.037 0.000 1.103 50 F CA -2.955 54.999 58.000 -0.077 0.000 0.926 50 F CB 3.984 42.958 39.000 -0.045 0.000 1.154 50 F HN 1.310 9.654 8.300 0.237 0.099 0.453 51 T N 9.088 123.240 114.554 -0.669 0.000 2.767 51 T HA 0.241 4.626 4.350 -0.097 -0.093 0.284 51 T C -0.688 173.589 174.700 -0.705 0.000 0.973 51 T CA -0.876 60.959 62.100 -0.442 0.000 0.996 51 T CB 1.710 70.396 68.868 -0.303 0.000 0.927 51 T HN 0.117 7.714 8.240 -0.887 0.110 0.456 52 K N 6.063 126.450 120.400 -0.022 0.000 2.494 52 K HA -0.190 4.485 4.320 0.594 0.000 0.273 52 K C -1.077 175.501 176.600 -0.037 0.000 0.970 52 K CA 0.126 56.521 56.287 0.180 0.000 0.963 52 K CB -0.333 32.270 32.500 0.172 0.000 0.913 52 K HN 0.404 8.711 8.250 0.096 0.000 0.502 53 A N 0.572 123.412 122.820 0.034 0.000 2.520 53 A HA -0.013 4.307 4.320 0.000 0.000 0.304 53 A C -2.586 175.009 177.584 0.018 0.000 0.904 53 A CA 0.070 52.098 52.037 -0.015 0.000 0.573 53 A CB 0.825 19.770 19.000 -0.091 0.000 1.418 53 A HN 0.137 8.380 8.150 0.155 0.000 0.465 54 I N -4.914 115.659 120.570 0.005 0.000 1.344 54 I HA 0.154 4.334 4.170 0.016 0.000 0.329 54 I C -0.923 175.196 176.117 0.004 0.000 0.459 54 I CA 0.344 61.653 61.300 0.015 0.000 3.204 54 I CB 0.373 38.394 38.000 0.034 0.000 1.629 54 I HN 0.004 8.210 8.210 -0.007 0.000 0.533 55 I N 3.063 123.637 120.570 0.006 0.000 4.903 55 I HA -0.593 3.579 4.170 0.004 0.000 0.039 55 I C -0.421 175.695 176.117 -0.001 0.000 0.635 55 I CA 2.721 64.023 61.300 0.002 0.000 0.239 55 I CB -0.079 37.921 38.000 -0.001 0.000 0.335 55 I HN 0.183 8.399 8.210 0.011 0.000 0.154 56 S N 0.038 115.736 115.700 -0.005 0.000 2.614 56 S HA 0.090 4.558 4.470 -0.004 0.000 0.230 56 S C -0.936 173.658 174.600 -0.011 0.000 0.952 56 S CA -0.137 58.060 58.200 -0.006 0.000 0.949 56 S CB 0.134 63.331 63.200 -0.006 0.000 0.786 56 S HN 0.074 8.381 8.310 -0.006 0.000 0.478 57 E N -0.120 120.071 120.200 -0.015 0.000 6.052 57 E HA -0.107 4.215 4.350 -0.029 0.010 0.553 57 E C -2.033 174.544 176.600 -0.038 0.000 1.417 57 E CA 0.552 56.936 56.400 -0.027 0.000 3.048 57 E CB -0.825 28.860 29.700 -0.026 0.000 0.781 57 E HN 0.197 8.322 8.360 -0.012 0.229 0.262 58 N N -5.449 113.214 118.700 -0.061 0.000 2.471 58 N HA -0.106 4.594 4.740 -0.066 0.000 0.159 58 N C -2.951 172.478 175.510 -0.135 0.000 1.660 58 N CA 0.979 53.983 53.050 -0.076 0.000 3.283 58 N CB -0.229 38.226 38.487 -0.053 0.000 1.504 58 N HN 0.230 8.569 8.380 -0.069 0.000 1.129 59 P HA 0.269 4.620 4.420 -0.461 -0.207 0.283 59 P C -1.524 175.539 177.300 -0.395 0.000 1.412 59 P CA -0.737 62.135 63.100 -0.381 0.000 0.912 59 P CB -0.990 30.506 31.700 -0.341 0.000 1.132 60 C N 4.486 123.552 119.300 -0.390 0.000 2.281 60 C HA 0.059 4.385 4.460 -0.224 0.000 0.325 60 C C -1.085 173.710 174.990 -0.326 0.000 1.282 60 C CA -0.743 58.109 59.018 -0.276 0.000 1.640 60 C CB 3.030 30.674 27.740 -0.160 0.000 2.288 60 C HN 0.055 8.052 8.230 -0.387 0.000 0.507 61 I N 6.677 127.089 120.570 -0.263 0.000 2.321 61 I HA 0.420 4.665 4.170 -0.224 -0.209 0.291 61 I C -0.863 175.035 176.117 -0.364 0.000 0.998 61 I CA -1.153 59.998 61.300 -0.248 0.000 1.227 61 I CB 0.569 38.496 38.000 -0.122 0.000 1.368 61 I HN 0.562 8.647 8.210 -0.209 0.000 0.466 62 K N 7.112 127.272 120.400 -0.401 0.000 2.244 62 K HA 0.377 4.510 4.320 -0.312 0.000 0.260 62 K C -1.505 174.731 176.600 -0.607 0.000 0.951 62 K CA -2.018 54.038 56.287 -0.385 0.000 0.826 62 K CB 2.417 34.920 32.500 0.006 0.000 1.108 62 K HN 1.083 8.994 8.250 -0.369 0.118 0.433 63 H N 4.978 124.012 119.070 -0.061 0.000 2.820 63 H HA 0.413 5.064 4.556 -0.132 -0.175 0.278 63 H C -0.409 175.048 175.328 0.215 0.000 1.142 63 H CA -0.967 55.062 56.048 -0.032 0.000 1.346 63 H CB -0.910 28.842 29.762 -0.016 0.000 1.438 63 H HN 0.538 8.695 8.280 -0.205 0.000 0.473 64 Y N 4.636 125.024 120.300 0.146 0.000 2.367 64 Y HA 0.021 4.636 4.550 0.108 0.000 0.342 64 Y C -0.436 175.585 175.900 0.202 0.000 0.979 64 Y CA -2.391 55.784 58.100 0.125 0.000 1.161 64 Y CB -0.106 38.386 38.460 0.053 0.000 1.155 64 Y HN 1.376 9.528 8.280 -0.008 0.123 0.503 65 H N 5.383 124.589 119.070 0.227 0.000 2.511 65 H HA 0.172 4.969 4.556 0.188 -0.128 0.346 65 H C 0.102 175.494 175.328 0.107 0.000 1.128 65 H CA -1.416 54.721 56.048 0.150 0.000 1.342 65 H CB 1.684 31.494 29.762 0.080 0.000 1.470 65 H HN 0.444 8.941 8.280 0.361 0.000 0.546 66 I N 4.792 125.472 120.570 0.185 0.000 2.294 66 I HA -0.042 4.349 4.170 0.138 -0.138 0.295 66 I C -0.274 175.754 176.117 -0.148 0.000 1.098 66 I CA -2.816 58.542 61.300 0.097 0.000 1.277 66 I CB -2.692 35.473 38.000 0.275 0.000 1.434 66 I HN 1.145 9.430 8.210 0.330 0.124 0.498 67 K N 8.125 128.330 120.400 -0.325 0.000 2.319 67 K HA -0.110 4.015 4.320 -0.326 0.000 0.265 67 K C -1.615 174.965 176.600 -0.034 0.000 1.000 67 K CA -0.160 55.858 56.287 -0.449 0.000 0.943 67 K CB 1.423 33.211 32.500 -1.186 0.000 0.950 67 K HN 0.967 8.870 8.250 -0.400 0.107 0.485 68 E N 2.610 122.861 120.200 0.085 0.000 2.183 68 E HA 0.281 5.111 4.350 0.526 -0.164 0.271 68 E C -1.158 175.635 176.600 0.322 0.000 0.919 68 E CA -1.057 55.506 56.400 0.271 0.000 0.781 68 E CB 2.593 32.317 29.700 0.039 0.000 1.140 68 E HN 0.252 8.605 8.360 -0.011 0.000 0.402 69 T N 1.358 116.106 114.554 0.324 0.000 3.187 69 T HA 0.185 4.624 4.350 0.149 0.000 0.328 69 T C -0.624 174.138 174.700 0.104 0.000 0.951 69 T CA -1.780 60.421 62.100 0.168 0.000 1.049 69 T CB 1.207 70.113 68.868 0.065 0.000 1.015 69 T HN 0.832 9.117 8.240 0.399 0.195 0.461 70 N N 7.007 125.763 118.700 0.093 0.000 2.542 70 N HA -0.297 4.495 4.740 0.087 0.000 0.305 70 N C -0.969 174.552 175.510 0.018 0.000 1.183 70 N CA 1.180 54.269 53.050 0.064 0.000 1.165 70 N CB -0.932 37.585 38.487 0.050 0.000 1.432 70 N HN 0.405 8.845 8.380 0.098 0.000 0.510 71 D N 2.150 122.549 120.400 -0.001 0.000 2.446 71 D HA 0.053 4.663 4.640 -0.049 0.000 0.288 71 D C -0.583 175.692 176.300 -0.043 0.000 1.195 71 D CA -0.467 53.505 54.000 -0.046 0.000 1.095 71 D CB 1.973 42.716 40.800 -0.095 0.000 1.153 71 D HN 0.484 8.836 8.370 0.021 0.031 0.568 72 S N -2.496 113.166 115.700 -0.064 0.000 2.235 72 S HA 0.337 4.784 4.470 -0.037 0.000 0.152 72 S C -1.326 173.237 174.600 -0.062 0.000 1.649 72 S CA -2.067 56.102 58.200 -0.051 0.000 1.277 72 S CB 0.213 63.386 63.200 -0.045 0.000 1.299 72 S HN 0.142 8.400 8.310 -0.086 0.000 0.388 73 P HA 0.191 4.670 4.420 -0.047 -0.087 0.218 73 P C -1.265 175.976 177.300 -0.099 0.000 1.140 73 P CA 0.288 63.347 63.100 -0.068 0.000 0.883 73 P CB 0.955 32.616 31.700 -0.065 0.000 0.828 74 K N -2.725 117.589 120.400 -0.144 0.000 4.792 74 K HA -0.363 3.895 4.320 -0.243 -0.084 0.263 74 K C -0.230 176.298 176.600 -0.120 0.000 0.667 74 K CA 1.235 57.392 56.287 -0.217 0.000 0.650 74 K CB -2.523 29.780 32.500 -0.329 0.000 2.199 74 K HN 0.149 8.320 8.250 -0.131 0.000 0.371 75 R N -0.679 119.789 120.500 -0.055 0.000 2.121 75 R HA 0.131 4.825 4.340 0.150 -0.264 0.206 75 R C 1.250 177.887 176.300 0.562 0.000 1.094 75 R CA 1.583 57.798 56.100 0.191 0.000 1.055 75 R CB 1.955 32.404 30.300 0.248 0.000 0.964 75 R HN 0.509 8.501 8.270 -0.181 0.169 0.473 76 Y N -1.455 119.001 120.300 0.260 0.000 2.301 76 Y HA 1.009 6.057 4.550 0.300 -0.319 0.325 76 Y C 0.227 176.426 175.900 0.499 0.000 1.203 76 Y CA -3.426 54.879 58.100 0.341 0.000 1.255 76 Y CB 0.298 38.941 38.460 0.305 0.000 1.232 76 Y HN 0.591 8.714 8.280 -0.035 0.136 0.501 77 Y N -5.221 115.313 120.300 0.391 0.000 2.774 77 Y HA 0.323 5.202 4.550 0.549 0.000 0.346 77 Y C -2.759 173.340 175.900 0.333 0.000 1.222 77 Y CA -1.194 57.128 58.100 0.371 0.000 1.088 77 Y CB 2.020 40.583 38.460 0.172 0.000 1.354 77 Y HN 1.104 9.458 8.280 0.307 0.110 0.455 78 V N -3.426 116.697 119.914 0.348 0.000 2.656 78 V HA 0.486 4.627 4.120 -0.099 -0.081 0.312 78 V C -1.894 174.305 176.094 0.175 0.000 1.181 78 V CA -1.220 61.157 62.300 0.129 0.000 1.250 78 V CB 0.799 32.718 31.823 0.160 0.000 1.468 78 V HN 0.569 9.158 8.190 0.664 0.000 0.651 79 A N 0.662 123.658 122.820 0.293 0.000 2.112 79 A HA 0.116 4.523 4.320 0.146 0.000 0.228 79 A C -0.402 177.388 177.584 0.343 0.000 2.862 79 A CA 0.469 52.663 52.037 0.262 0.000 1.932 79 A CB -0.023 19.121 19.000 0.239 0.000 0.252 79 A HN -0.266 8.129 8.150 0.408 0.000 0.821 80 E N -4.257 116.328 120.200 0.643 0.000 2.499 80 E HA -0.366 3.976 4.350 -0.013 0.000 0.247 80 E C -1.151 175.409 176.600 -0.067 0.000 1.257 80 E CA 1.407 57.951 56.400 0.240 0.000 0.717 80 E CB -1.110 28.668 29.700 0.130 0.000 1.264 80 E HN 0.019 8.918 8.360 0.900 0.000 0.407 81 K N -3.103 117.344 120.400 0.077 0.000 2.208 81 K HA 0.163 4.298 4.320 -0.308 0.000 0.240 81 K C -1.924 174.547 176.600 -0.215 0.000 1.088 81 K CA -1.207 54.989 56.287 -0.152 0.000 0.902 81 K CB 1.700 34.170 32.500 -0.049 0.000 1.355 81 K HN -0.521 7.972 8.250 0.485 0.047 0.526 82 Y N -4.257 115.841 120.300 -0.337 0.000 2.637 82 Y HA -0.333 3.741 4.550 -0.793 0.000 0.407 82 Y C -0.860 174.440 175.900 -1.000 0.000 1.133 82 Y CA 0.731 58.337 58.100 -0.824 0.000 1.581 82 Y CB -0.867 36.821 38.460 -1.285 0.000 1.069 82 Y HN 0.030 7.573 8.280 -1.229 0.000 0.488 83 V N 0.282 119.613 119.914 -0.971 0.000 2.630 83 V HA 0.649 4.878 4.120 -0.209 -0.235 0.305 83 V C -1.054 174.384 176.094 -1.092 0.000 1.046 83 V CA -0.842 61.049 62.300 -0.681 0.000 0.934 83 V CB 1.696 33.283 31.823 -0.394 0.000 1.003 83 V HN -0.262 7.407 8.190 -0.868 0.000 0.451 84 F N 3.139 123.074 119.950 -0.025 0.000 2.849 84 F HA 0.224 4.664 4.527 -0.144 0.000 0.341 84 F C -1.115 174.447 175.800 -0.398 0.000 1.185 84 F CA -1.246 56.667 58.000 -0.146 0.000 1.007 84 F CB 3.279 42.220 39.000 -0.098 0.000 1.454 84 F HN 0.770 9.076 8.300 0.157 0.088 0.518 85 D N -2.049 118.191 120.400 -0.267 0.000 2.402 85 D HA 0.027 3.965 4.640 -1.170 0.000 0.216 85 D C -1.820 174.030 176.300 -0.750 0.000 1.128 85 D CA -0.888 52.697 54.000 -0.692 0.000 0.833 85 D CB 0.423 41.066 40.800 -0.261 0.000 0.971 85 D HN 0.201 8.559 8.370 -0.021 0.000 0.503 86 S N -3.555 111.904 115.700 -0.402 0.000 2.606 86 S HA 0.121 4.861 4.470 0.450 0.000 0.290 86 S C -0.959 173.710 174.600 0.115 0.000 1.103 86 S CA -0.494 57.752 58.200 0.076 0.000 0.870 86 S CB 2.131 65.353 63.200 0.036 0.000 1.077 86 S HN -0.654 7.438 8.310 -0.241 0.073 0.448 87 I N 4.803 125.428 120.570 0.092 0.000 2.151 87 I HA -0.290 3.909 4.170 0.048 0.000 0.243 87 I C 0.136 176.017 176.117 -0.394 0.000 1.080 87 I CA 3.213 64.450 61.300 -0.104 0.000 1.339 87 I CB -2.560 35.329 38.000 -0.185 0.000 1.039 87 I HN 0.741 8.983 8.210 0.053 0.000 0.409 88 P HA -0.189 3.969 4.420 -0.438 0.000 0.215 88 P C 1.730 178.860 177.300 -0.284 0.000 1.157 88 P CA 3.275 66.158 63.100 -0.362 0.000 0.874 88 P CB -0.991 30.596 31.700 -0.188 0.000 0.790 89 L N -3.423 117.662 121.223 -0.230 0.000 2.056 89 L HA -0.159 4.040 4.340 -0.235 0.000 0.207 89 L C 2.464 178.875 176.870 -0.764 0.000 1.078 89 L CA 3.277 57.920 54.840 -0.328 0.000 0.749 89 L CB -0.933 41.022 42.059 -0.174 0.000 0.901 89 L HN -0.980 7.158 8.230 -0.153 0.000 0.433 90 L N -0.761 120.035 121.223 -0.712 0.000 2.079 90 L HA -0.418 2.718 4.340 -2.006 0.000 0.210 90 L C 2.168 178.739 176.870 -0.498 0.000 1.081 90 L CA 3.566 57.973 54.840 -0.721 0.000 0.752 90 L CB 0.074 42.200 42.059 0.112 0.000 0.896 90 L HN 0.586 8.439 8.230 -0.353 0.165 0.433 91 I N -1.244 118.967 120.570 -0.598 0.000 2.277 91 I HA -0.348 3.330 4.170 -0.819 0.000 0.243 91 I C 2.211 177.930 176.117 -0.664 0.000 1.094 91 I CA 1.674 62.460 61.300 -0.857 0.000 1.393 91 I CB -1.620 35.489 38.000 -1.484 0.000 1.078 91 I HN 0.973 8.584 8.210 -0.586 0.247 0.417 92 Q N 0.309 119.849 119.800 -0.434 0.000 2.112 92 Q HA -0.335 3.982 4.340 -0.040 0.000 0.206 92 Q C 2.861 178.772 176.000 -0.148 0.000 0.987 92 Q CA 2.709 58.421 55.803 -0.151 0.000 0.858 92 Q CB -0.846 27.865 28.738 -0.044 0.000 0.905 92 Q HN 0.947 8.736 8.270 -0.440 0.217 0.420 93 Y N -0.541 119.463 120.300 -0.495 0.000 2.200 93 Y HA -0.372 4.015 4.550 -0.271 0.000 0.290 93 Y C 2.171 177.793 175.900 -0.463 0.000 1.137 93 Y CA 3.156 60.951 58.100 -0.508 0.000 1.163 93 Y CB -0.415 37.530 38.460 -0.858 0.000 0.988 93 Y HN 0.641 8.471 8.280 -0.530 0.132 0.518 94 H N -1.200 116.951 119.070 -1.531 0.000 2.326 94 H HA -0.264 3.401 4.556 -1.486 0.000 0.301 94 H C 2.410 177.326 175.328 -0.686 0.000 1.081 94 H CA 3.739 59.001 56.048 -1.311 0.000 1.334 94 H CB 0.180 29.256 29.762 -1.143 0.000 1.385 94 H HN -0.794 6.531 8.280 -1.454 0.083 0.504 95 Q N -2.969 116.540 119.800 -0.485 0.000 2.173 95 Q HA -0.298 4.177 4.340 -0.390 -0.369 0.208 95 Q C 1.762 177.498 176.000 -0.440 0.000 0.989 95 Q CA 3.128 58.672 55.803 -0.432 0.000 0.872 95 Q CB 0.353 28.838 28.738 -0.421 0.000 0.909 95 Q HN 0.709 8.509 8.270 -0.562 0.133 0.420 96 Y N -3.097 117.081 120.300 -0.204 0.000 2.776 96 Y HA -0.181 4.323 4.550 -0.076 0.000 0.151 96 Y C 0.992 176.824 175.900 -0.115 0.000 0.896 96 Y CA 0.750 58.780 58.100 -0.117 0.000 1.592 96 Y CB 0.496 38.908 38.460 -0.080 0.000 1.111 96 Y HN -0.622 7.490 8.280 -0.097 0.109 0.408 97 N N -1.203 117.580 118.700 0.137 0.000 0.921 97 N HA -0.438 4.365 4.740 0.105 0.000 0.159 97 N C 0.564 176.094 175.510 0.033 0.000 0.300 97 N CA 2.593 55.689 53.050 0.076 0.000 0.894 97 N CB 0.107 38.643 38.487 0.081 0.000 1.736 97 N HN 0.205 8.716 8.380 0.218 0.000 0.532 98 G N -4.467 104.333 108.800 -0.001 0.000 5.068 98 G HA2 0.026 3.986 3.960 0.000 0.000 0.218 98 G HA3 0.026 4.047 3.960 0.102 0.000 0.218 98 G C -1.217 173.735 174.900 0.087 0.000 0.891 98 G CA -0.330 44.795 45.100 0.041 0.000 0.776 98 G HN 0.106 8.367 8.290 -0.049 0.000 0.284 99 G N 2.211 110.958 108.800 -0.089 0.000 2.452 99 G HA2 -0.406 3.906 3.960 0.586 0.000 0.290 99 G HA3 -0.406 3.509 3.960 -0.076 0.000 0.290 99 G C 0.566 175.653 174.900 0.312 0.000 0.717 99 G CA 0.916 46.127 45.100 0.184 0.000 1.967 99 G HN -0.431 7.651 8.290 -0.347 0.000 0.471 100 G N 4.637 113.621 108.800 0.306 0.000 3.152 100 G HA2 -0.506 3.537 3.960 0.139 0.000 0.407 100 G HA3 -0.506 3.558 3.960 0.174 0.000 0.407 100 G C -1.236 173.721 174.900 0.094 0.000 0.933 100 G CA 1.099 46.303 45.100 0.173 0.000 0.773 100 G HN -0.086 8.430 8.290 0.386 0.005 1.074 101 L N -3.639 117.612 121.223 0.046 0.000 0.658 101 L HA -0.438 3.910 4.340 0.015 0.000 0.357 101 L C 1.748 178.709 176.870 0.153 0.000 1.005 101 L CA 1.092 55.986 54.840 0.090 0.000 1.221 101 L CB 0.268 42.333 42.059 0.010 0.000 0.022 101 L HN -0.218 8.026 8.230 0.023 0.000 0.119 102 V N -0.261 119.825 119.914 0.286 0.000 2.295 102 V HA -0.360 3.835 4.120 0.126 0.000 0.262 102 V C 0.124 176.261 176.094 0.072 0.000 1.098 102 V CA 3.041 65.426 62.300 0.142 0.000 1.095 102 V CB -0.143 31.730 31.823 0.083 0.000 0.704 102 V HN 0.310 8.871 8.190 0.618 0.000 0.454 103 T N -3.094 111.491 114.554 0.052 0.000 4.734 103 T HA -0.101 4.259 4.350 0.027 0.006 0.261 103 T C -1.291 173.394 174.700 -0.026 0.000 0.927 103 T CA -0.527 61.586 62.100 0.021 0.000 1.109 103 T CB -0.272 68.612 68.868 0.027 0.000 0.866 103 T HN -0.819 7.438 8.240 0.057 0.018 0.473 104 R N -1.560 118.911 120.500 -0.048 0.000 3.022 104 R HA -0.508 3.872 4.340 -0.160 -0.137 0.248 104 R C -0.986 175.177 176.300 -0.228 0.000 0.874 104 R CA 0.973 56.990 56.100 -0.138 0.000 0.626 104 R CB -2.467 27.766 30.300 -0.111 0.000 1.255 104 R HN 0.312 8.384 8.270 -0.007 0.195 0.496 105 L N -5.495 115.551 121.223 -0.295 0.000 3.509 105 L HA -0.415 3.759 4.340 -0.275 0.000 0.608 105 L C 0.679 177.455 176.870 -0.157 0.000 1.032 105 L CA 1.273 55.897 54.840 -0.360 0.000 1.125 105 L CB -2.669 38.943 42.059 -0.745 0.000 1.218 105 L HN 0.280 8.342 8.230 -0.280 0.000 0.727 106 R N 3.315 123.813 120.500 -0.003 0.000 2.173 106 R HA -0.105 4.226 4.340 -0.016 0.000 0.208 106 R C -1.139 175.273 176.300 0.187 0.000 1.035 106 R CA 0.901 57.033 56.100 0.054 0.000 1.004 106 R CB 1.500 31.848 30.300 0.079 0.000 0.917 106 R HN -0.275 8.019 8.270 0.041 0.000 0.462 107 Y N -2.535 117.819 120.300 0.090 0.000 2.299 107 Y HA 0.266 4.879 4.550 0.105 0.000 0.327 107 Y C -2.973 173.056 175.900 0.214 0.000 1.187 107 Y CA -1.968 56.203 58.100 0.119 0.000 1.378 107 Y CB 2.321 40.818 38.460 0.062 0.000 1.205 107 Y HN -0.796 7.647 8.280 0.270 0.000 0.441 108 P HA 0.002 4.704 4.420 0.228 -0.145 0.256 108 P C -1.175 176.050 177.300 -0.125 0.000 1.189 108 P CA 0.164 63.390 63.100 0.210 0.000 0.808 108 P CB -0.507 31.592 31.700 0.664 0.000 0.793 109 V N 3.727 123.598 119.914 -0.072 0.000 2.555 109 V HA -0.107 4.018 4.120 0.009 0.000 0.286 109 V C -0.394 175.640 176.094 -0.102 0.000 1.044 109 V CA 0.904 63.176 62.300 -0.048 0.000 1.026 109 V CB 1.488 33.293 31.823 -0.031 0.000 0.981 109 V HN 1.079 9.030 8.190 -0.079 0.192 0.480 110 C N 7.338 126.587 119.300 -0.085 0.000 2.621 110 C HA 0.315 4.673 4.460 -0.119 0.031 0.272 110 C C 0.019 174.964 174.990 -0.075 0.000 1.119 110 C CA -2.579 56.379 59.018 -0.101 0.000 1.593 110 C CB -0.472 27.196 27.740 -0.120 0.000 1.749 110 C HN 0.267 8.467 8.230 -0.050 0.000 0.420 111 G N 0.000 108.753 108.800 -0.078 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.920 3.960 -0.067 0.000 0.244 111 G CA 0.000 45.061 45.100 -0.064 0.000 0.502 111 G HN 0.000 8.236 8.290 -0.090 0.000 0.925