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 2pld_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPGIHESKE WYHASLTRAQ AEHMLMRVPR DGAFLVRKRN EPNSYAISFR DATA SEQUENCE AEGKIKHCRV QQEGQTVMLG NSEFDSLVDL ISYYEKHPLY RKMKLRYPIN DATA SEQUENCE EENSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 S N 2.631 118.338 115.700 0.012 0.000 2.399 2 S HA 0.360 4.838 4.470 0.013 0.000 0.198 2 S C -1.980 172.630 174.600 0.017 0.000 1.294 2 S CA -0.898 57.309 58.200 0.012 0.000 1.237 2 S CB 0.472 63.675 63.200 0.005 0.000 1.286 2 S HN -0.049 8.268 8.310 0.012 0.000 0.404 3 P HA 0.147 4.588 4.420 0.036 0.000 0.306 3 P C -0.330 176.996 177.300 0.043 0.000 1.309 3 P CA -0.779 62.342 63.100 0.035 0.000 0.759 3 P CB 0.841 32.562 31.700 0.035 0.000 1.314 4 G N -2.302 106.534 108.800 0.060 0.000 2.313 4 G HA2 -0.012 3.987 3.960 0.064 0.000 0.296 4 G HA3 -0.012 3.994 3.960 0.077 0.000 0.296 4 G C -1.440 173.522 174.900 0.104 0.000 1.356 4 G CA -0.289 44.856 45.100 0.075 0.000 0.833 4 G HN -0.052 8.276 8.290 0.063 0.000 0.552 5 I N 1.058 121.698 120.570 0.117 0.000 3.731 5 I HA 0.247 4.500 4.170 0.137 0.000 0.341 5 I C -1.206 175.030 176.117 0.198 0.000 1.532 5 I CA -1.102 60.276 61.300 0.130 0.000 1.163 5 I CB 0.351 38.400 38.000 0.082 0.000 1.339 5 I HN 0.288 8.563 8.210 0.108 0.000 0.449 6 H N -1.024 118.082 119.070 0.059 0.000 3.634 6 H HA -0.046 4.514 4.556 0.007 0.000 0.302 6 H C -0.789 174.521 175.328 -0.030 0.000 1.531 6 H CA -0.533 55.513 56.048 -0.004 0.000 1.232 6 H CB 0.905 30.640 29.762 -0.046 0.000 1.754 6 H HN -0.615 7.675 8.280 0.204 0.112 0.874 7 E N -1.235 118.809 120.200 -0.259 0.000 3.374 7 E HA -0.289 3.897 4.350 -0.273 0.000 0.375 7 E C -0.135 176.384 176.600 -0.136 0.000 1.535 7 E CA 1.164 57.445 56.400 -0.198 0.000 1.664 7 E CB -0.418 29.243 29.700 -0.066 0.000 1.707 7 E HN 0.321 8.267 8.360 -0.691 0.000 0.469 8 S N 2.400 118.073 115.700 -0.045 0.000 3.416 8 S HA -0.317 4.161 4.470 0.013 0.000 0.627 8 S C -0.455 174.103 174.600 -0.070 0.000 2.746 8 S CA 1.541 59.736 58.200 -0.009 0.000 3.896 8 S CB 0.466 63.721 63.200 0.091 0.000 0.264 8 S HN 0.291 8.587 8.310 -0.024 0.000 1.229 9 K N -0.046 120.310 120.400 -0.073 0.000 2.719 9 K HA 0.046 4.253 4.320 -0.188 0.000 0.281 9 K C -1.075 175.468 176.600 -0.095 0.000 0.991 9 K CA 0.009 56.221 56.287 -0.124 0.000 0.760 9 K CB 1.224 33.688 32.500 -0.060 0.000 1.438 9 K HN -0.002 8.255 8.250 0.013 0.000 0.350 10 E N -2.993 117.149 120.200 -0.098 0.000 3.049 10 E HA -0.304 4.007 4.350 -0.066 0.000 0.272 10 E C -0.801 175.824 176.600 0.042 0.000 1.051 10 E CA 1.764 58.148 56.400 -0.026 0.000 0.813 10 E CB -1.964 27.767 29.700 0.052 0.000 1.409 10 E HN 0.509 8.793 8.360 -0.127 0.000 0.454 11 W N -7.692 113.550 121.300 -0.097 0.000 2.284 11 W HA 0.316 4.895 4.660 -0.135 0.000 0.334 11 W C -2.870 173.611 176.519 -0.063 0.000 0.917 11 W CA -2.729 54.580 57.345 -0.061 0.000 1.621 11 W CB 1.158 30.680 29.460 0.104 0.000 1.129 11 W HN -0.298 7.649 8.180 -0.286 0.062 0.528 12 Y N -1.235 118.797 120.300 -0.446 0.000 2.307 12 Y HA 0.316 4.848 4.550 -0.194 -0.098 0.323 12 Y C -2.251 173.375 175.900 -0.456 0.000 1.100 12 Y CA -1.460 56.410 58.100 -0.383 0.000 1.140 12 Y CB 1.211 39.425 38.460 -0.410 0.000 1.159 12 Y HN -0.612 7.366 8.280 -0.504 0.000 0.436 13 H N 7.162 126.102 119.070 -0.217 0.000 2.594 13 H HA 0.237 4.526 4.556 -0.446 0.000 0.304 13 H C -0.731 174.489 175.328 -0.180 0.000 1.068 13 H CA -0.632 55.245 56.048 -0.285 0.000 1.308 13 H CB 0.916 30.607 29.762 -0.118 0.000 1.409 13 H HN 0.218 8.352 8.280 -0.243 0.000 0.460 14 A N 4.478 127.195 122.820 -0.173 0.000 2.251 14 A HA 0.120 4.545 4.320 0.175 0.000 0.209 14 A C -1.214 176.399 177.584 0.048 0.000 1.187 14 A CA 0.304 52.364 52.037 0.038 0.000 0.823 14 A CB 0.746 19.780 19.000 0.057 0.000 0.846 14 A HN 0.525 8.462 8.150 -0.355 0.000 0.486 15 S N -1.408 114.307 115.700 0.025 0.000 2.680 15 S HA 0.151 4.641 4.470 0.033 0.000 0.262 15 S C -1.553 173.053 174.600 0.010 0.000 1.138 15 S CA -0.101 58.111 58.200 0.021 0.000 1.072 15 S CB 0.482 63.685 63.200 0.006 0.000 1.097 15 S HN -0.204 8.069 8.310 0.017 0.047 0.468 16 L N 0.241 121.474 121.223 0.016 0.000 2.921 16 L HA 0.338 4.679 4.340 0.001 0.000 0.261 16 L C -0.585 176.296 176.870 0.018 0.000 0.984 16 L CA -0.572 54.272 54.840 0.005 0.000 0.951 16 L CB 0.804 42.854 42.059 -0.015 0.000 1.495 16 L HN -0.493 7.753 8.230 0.027 0.000 0.414 17 T N -0.422 114.143 114.554 0.020 0.000 2.946 17 T HA -0.039 4.328 4.350 0.028 0.000 0.311 17 T C 1.246 175.972 174.700 0.043 0.000 1.063 17 T CA -0.028 62.090 62.100 0.031 0.000 1.139 17 T CB 0.710 69.598 68.868 0.033 0.000 0.994 17 T HN 0.444 8.692 8.240 0.013 0.000 0.547 18 R N 2.773 123.301 120.500 0.047 0.000 2.200 18 R HA -0.388 3.983 4.340 0.052 0.000 0.234 18 R C 0.699 177.059 176.300 0.100 0.000 1.127 18 R CA 2.742 58.879 56.100 0.063 0.000 0.989 18 R CB -0.350 29.984 30.300 0.057 0.000 0.869 18 R HN 0.425 8.719 8.270 0.040 0.000 0.459 19 A N -2.948 119.921 122.820 0.082 0.000 2.197 19 A HA 0.348 4.983 4.320 0.091 -0.260 0.210 19 A C 1.463 179.108 177.584 0.102 0.000 1.180 19 A CA 0.886 52.973 52.037 0.084 0.000 0.846 19 A CB -0.073 18.961 19.000 0.056 0.000 0.884 19 A HN -0.004 8.142 8.150 0.064 0.042 0.487 20 Q N -0.697 119.161 119.800 0.097 0.000 2.297 20 Q HA -0.290 4.146 4.340 0.161 0.000 0.204 20 Q C 1.733 177.799 176.000 0.111 0.000 0.962 20 Q CA 2.809 58.676 55.803 0.108 0.000 0.879 20 Q CB 0.010 28.782 28.738 0.056 0.000 0.947 20 Q HN -0.563 7.634 8.270 0.076 0.119 0.462 21 A N -1.651 121.237 122.820 0.114 0.000 2.015 21 A HA -0.248 4.103 4.320 0.051 0.000 0.219 21 A C 1.681 179.398 177.584 0.221 0.000 1.163 21 A CA 2.885 54.998 52.037 0.128 0.000 0.646 21 A CB -0.755 18.281 19.000 0.060 0.000 0.806 21 A HN -0.409 7.779 8.150 0.111 0.028 0.448 22 E N -2.830 117.478 120.200 0.181 0.000 2.208 22 E HA -0.290 4.022 4.350 -0.063 0.000 0.193 22 E C 1.852 178.423 176.600 -0.049 0.000 0.988 22 E CA 2.404 58.791 56.400 -0.023 0.000 0.828 22 E CB -0.057 29.548 29.700 -0.159 0.000 0.763 22 E HN -0.531 7.788 8.360 0.177 0.147 0.478 23 H N -0.105 118.967 119.070 0.003 0.000 2.512 23 H HA -0.101 4.442 4.556 -0.022 0.000 0.279 23 H C 1.934 177.253 175.328 -0.016 0.000 0.999 23 H CA 2.780 58.820 56.048 -0.013 0.000 1.283 23 H CB 0.356 30.110 29.762 -0.013 0.000 1.421 23 H HN -0.564 7.658 8.280 0.140 0.143 0.554 24 M N -1.166 118.503 119.600 0.115 0.000 2.334 24 M HA -0.212 4.292 4.480 0.040 0.000 0.266 24 M C 1.628 177.945 176.300 0.029 0.000 1.082 24 M CA 3.520 58.846 55.300 0.042 0.000 1.141 24 M CB 0.234 32.824 32.600 -0.017 0.000 1.380 24 M HN -0.427 7.786 8.290 0.113 0.145 0.440 25 L N -1.860 119.387 121.223 0.040 0.000 2.446 25 L HA -0.124 4.228 4.340 0.019 0.000 0.219 25 L C 1.275 178.141 176.870 -0.007 0.000 1.116 25 L CA 1.678 56.532 54.840 0.023 0.000 0.844 25 L CB -0.142 41.948 42.059 0.051 0.000 0.970 25 L HN -0.535 7.712 8.230 0.060 0.018 0.457 26 M N -1.724 117.871 119.600 -0.008 0.000 2.435 26 M HA -0.166 4.286 4.480 -0.046 0.000 0.265 26 M C 0.929 177.240 176.300 0.018 0.000 1.104 26 M CA 2.672 57.957 55.300 -0.025 0.000 1.140 26 M CB 0.220 32.772 32.600 -0.080 0.000 1.372 26 M HN -0.518 7.633 8.290 0.012 0.146 0.456 27 R N -1.989 118.540 120.500 0.048 0.000 2.148 27 R HA -0.149 4.220 4.340 0.048 0.000 0.223 27 R C 0.497 176.805 176.300 0.014 0.000 1.088 27 R CA 1.490 57.614 56.100 0.040 0.000 0.985 27 R CB 0.356 30.678 30.300 0.036 0.000 0.880 27 R HN -0.664 7.619 8.270 0.059 0.023 0.451 28 V N 2.638 122.556 119.914 0.006 0.000 2.405 28 V HA 0.152 4.272 4.120 -0.001 0.000 0.264 28 V C -2.383 173.707 176.094 -0.007 0.000 1.048 28 V CA -3.680 58.619 62.300 -0.002 0.000 0.966 28 V CB 1.133 32.954 31.823 -0.003 0.000 1.015 28 V HN -0.657 7.514 8.190 0.009 0.024 0.477 29 P HA 0.184 4.596 4.420 -0.013 0.000 0.266 29 P C -1.181 176.112 177.300 -0.012 0.000 1.586 29 P CA -0.527 62.567 63.100 -0.009 0.000 1.088 29 P CB -0.964 30.733 31.700 -0.005 0.000 1.584 30 R N 1.850 122.336 120.500 -0.023 0.000 3.033 30 R HA 0.087 4.413 4.340 -0.022 0.000 0.284 30 R C -2.332 173.929 176.300 -0.065 0.000 0.997 30 R CA -0.535 55.547 56.100 -0.029 0.000 0.851 30 R CB 2.243 32.535 30.300 -0.013 0.000 1.297 30 R HN -0.479 7.774 8.270 -0.029 0.000 0.518 31 D N 2.405 122.750 120.400 -0.091 0.000 2.412 31 D HA 0.216 4.829 4.640 -0.153 -0.065 0.224 31 D C -0.676 175.367 176.300 -0.429 0.000 1.093 31 D CA -0.434 53.459 54.000 -0.179 0.000 0.850 31 D CB -0.067 40.658 40.800 -0.126 0.000 1.046 31 D HN 0.190 8.525 8.370 -0.059 0.000 0.507 32 G N -0.985 107.518 108.800 -0.494 0.000 3.435 32 G HA2 -0.255 3.304 3.960 -0.842 0.000 0.683 32 G HA3 -0.255 2.242 3.960 -2.438 0.000 0.683 32 G C -2.206 172.570 174.900 -0.207 0.000 1.189 32 G CA -0.062 44.439 45.100 -0.999 0.000 1.069 32 G HN -0.195 7.928 8.290 -0.278 0.000 0.508 33 A N 4.219 127.088 122.820 0.081 0.000 2.534 33 A HA 0.677 5.351 4.320 0.202 -0.232 0.300 33 A C -2.694 175.058 177.584 0.279 0.000 1.054 33 A CA 0.119 52.256 52.037 0.166 0.000 0.858 33 A CB 2.924 21.956 19.000 0.053 0.000 1.333 33 A HN -0.141 8.083 8.150 0.123 0.000 0.391 34 F N 1.548 121.637 119.950 0.232 0.000 2.469 34 F HA 0.487 5.250 4.527 0.394 0.000 0.332 34 F C -2.648 173.279 175.800 0.211 0.000 1.103 34 F CA -1.879 56.267 58.000 0.243 0.000 0.979 34 F CB 2.232 41.280 39.000 0.079 0.000 1.137 34 F HN 0.090 8.363 8.300 -0.044 0.000 0.463 35 L N -0.759 120.673 121.223 0.348 0.000 2.491 35 L HA 0.279 4.748 4.340 0.214 0.000 0.254 35 L C -1.814 175.300 176.870 0.406 0.000 1.048 35 L CA -0.956 54.061 54.840 0.295 0.000 0.855 35 L CB 4.004 46.242 42.059 0.298 0.000 1.466 35 L HN -0.086 8.352 8.230 0.493 0.088 0.409 36 V N -3.121 117.027 119.914 0.389 0.000 3.126 36 V HA 0.701 5.175 4.120 0.360 -0.137 0.314 36 V C -1.249 175.031 176.094 0.310 0.000 1.138 36 V CA -2.448 60.089 62.300 0.395 0.000 1.034 36 V CB 4.046 36.206 31.823 0.561 0.000 1.075 36 V HN 0.025 8.401 8.190 0.309 0.000 0.442 37 R N -2.111 118.574 120.500 0.308 0.000 2.741 37 R HA 0.600 5.343 4.340 0.283 -0.234 0.274 37 R C -2.331 174.158 176.300 0.316 0.000 1.029 37 R CA -1.263 55.005 56.100 0.280 0.000 0.880 37 R CB 3.379 33.785 30.300 0.177 0.000 1.264 37 R HN 0.470 8.932 8.270 0.321 0.000 0.465 38 K N -0.507 120.061 120.400 0.281 0.000 2.221 38 K HA 0.266 4.779 4.320 0.322 0.000 0.258 38 K C 0.062 176.749 176.600 0.145 0.000 0.944 38 K CA -1.009 55.436 56.287 0.263 0.000 0.823 38 K CB 1.873 34.546 32.500 0.288 0.000 1.113 38 K HN -0.129 8.263 8.250 0.236 0.000 0.431 39 R N 3.384 123.941 120.500 0.095 0.000 2.896 39 R HA -0.028 4.343 4.340 0.051 0.000 0.258 39 R C 0.682 177.007 176.300 0.041 0.000 1.240 39 R CA -0.981 55.148 56.100 0.047 0.000 1.109 39 R CB 0.145 30.450 30.300 0.008 0.000 1.081 39 R HN -0.246 8.076 8.270 0.087 0.000 0.562 40 N N 0.205 118.920 118.700 0.024 0.000 2.389 40 N HA 0.010 4.769 4.740 0.031 0.000 0.237 40 N C -0.983 174.534 175.510 0.011 0.000 1.148 40 N CA 0.551 53.615 53.050 0.022 0.000 0.854 40 N CB -0.066 38.432 38.487 0.019 0.000 1.115 40 N HN 0.267 8.658 8.380 0.019 0.000 0.492 41 E N -2.205 117.995 120.200 0.001 0.000 2.378 41 E HA 0.230 4.578 4.350 -0.004 0.000 0.283 41 E C -2.298 174.278 176.600 -0.040 0.000 0.979 41 E CA -1.976 54.414 56.400 -0.016 0.000 0.795 41 E CB 2.687 32.369 29.700 -0.029 0.000 1.221 41 E HN -0.535 7.701 8.360 0.004 0.127 0.428 42 P HA 0.095 4.508 4.420 -0.011 0.000 0.258 42 P C -1.800 175.434 177.300 -0.111 0.000 1.403 42 P CA 0.160 63.241 63.100 -0.031 0.000 0.826 42 P CB 0.202 31.913 31.700 0.019 0.000 1.414 43 N N -1.912 116.688 118.700 -0.166 0.000 2.416 43 N HA 0.235 4.874 4.740 -0.169 0.000 0.267 43 N C -1.272 174.057 175.510 -0.303 0.000 1.294 43 N CA -0.916 52.022 53.050 -0.187 0.000 0.891 43 N CB 0.647 39.078 38.487 -0.093 0.000 1.238 43 N HN -0.165 8.011 8.380 -0.142 0.119 0.508 44 S N -3.827 111.520 115.700 -0.587 0.000 2.756 44 S HA 0.124 4.285 4.470 -0.640 -0.075 0.295 44 S C -2.357 171.809 174.600 -0.723 0.000 0.945 44 S CA 0.338 58.173 58.200 -0.609 0.000 0.838 44 S CB 0.940 64.007 63.200 -0.222 0.000 1.042 44 S HN -0.762 7.059 8.310 -0.705 0.066 0.467 45 Y N -0.399 119.943 120.300 0.069 0.000 2.805 45 Y HA 0.363 4.967 4.550 0.090 0.000 0.321 45 Y C -1.422 174.538 175.900 0.100 0.000 1.203 45 Y CA -2.082 56.073 58.100 0.091 0.000 1.165 45 Y CB 3.197 41.720 38.460 0.104 0.000 1.371 45 Y HN -0.079 8.074 8.280 -0.211 0.000 0.564 46 A N -2.389 120.613 122.820 0.304 0.000 2.513 46 A HA 0.579 5.147 4.320 0.212 -0.121 0.296 46 A C -2.285 175.435 177.584 0.228 0.000 1.052 46 A CA -0.687 51.475 52.037 0.209 0.000 0.714 46 A CB 3.166 22.234 19.000 0.113 0.000 1.279 46 A HN 0.399 8.763 8.150 0.357 0.000 0.397 47 I N 2.752 123.482 120.570 0.268 0.000 2.294 47 I HA 0.070 4.571 4.170 0.353 -0.119 0.295 47 I C -0.105 176.245 176.117 0.389 0.000 1.098 47 I CA -0.442 61.071 61.300 0.355 0.000 1.277 47 I CB 0.255 38.491 38.000 0.393 0.000 1.434 47 I HN -0.071 8.207 8.210 0.258 0.086 0.498 48 S N 7.846 123.711 115.700 0.276 0.000 2.411 48 S HA 0.129 4.768 4.470 0.281 0.000 0.304 48 S C -0.933 173.912 174.600 0.408 0.000 1.098 48 S CA -0.537 57.796 58.200 0.221 0.000 1.068 48 S CB -0.195 62.959 63.200 -0.077 0.000 1.032 48 S HN 0.030 8.497 8.310 0.261 0.000 0.511 49 F N 1.893 122.011 119.950 0.280 0.000 2.557 49 F HA 0.907 5.717 4.527 0.207 -0.160 0.316 49 F C -1.936 173.951 175.800 0.145 0.000 1.141 49 F CA -2.090 56.044 58.000 0.223 0.000 0.922 49 F CB 3.770 42.934 39.000 0.272 0.000 1.194 49 F HN 0.224 8.458 8.300 0.061 0.103 0.443 50 R N 1.323 121.857 120.500 0.057 0.000 2.758 50 R HA 0.816 5.077 4.340 -0.249 -0.070 0.265 50 R C -2.448 173.856 176.300 0.006 0.000 1.016 50 R CA -2.391 53.659 56.100 -0.084 0.000 1.040 50 R CB 3.019 33.273 30.300 -0.076 0.000 1.152 50 R HN 0.266 8.634 8.270 0.163 0.000 0.503 51 A N 0.479 123.272 122.820 -0.045 0.000 2.459 51 A HA 0.372 4.686 4.320 -0.168 -0.096 0.296 51 A C -1.301 176.242 177.584 -0.069 0.000 1.039 51 A CA -0.367 51.633 52.037 -0.061 0.000 0.698 51 A CB 2.376 21.418 19.000 0.070 0.000 1.261 51 A HN -0.087 8.014 8.150 -0.082 0.000 0.405 52 E N 2.078 122.217 120.200 -0.101 0.000 3.130 52 E HA -0.474 4.080 4.350 -0.063 -0.242 0.381 52 E C 0.270 176.838 176.600 -0.054 0.000 1.488 52 E CA 2.217 58.581 56.400 -0.061 0.000 1.362 52 E CB -1.134 28.550 29.700 -0.027 0.000 1.656 52 E HN 0.531 8.751 8.360 -0.168 0.040 0.504 53 G N 1.298 110.073 108.800 -0.042 0.000 3.899 53 G HA2 0.134 4.065 3.960 -0.048 0.000 0.293 53 G HA3 0.134 4.072 3.960 -0.036 0.000 0.293 53 G C -1.126 173.740 174.900 -0.058 0.000 1.054 53 G CA -0.139 44.934 45.100 -0.045 0.000 0.846 53 G HN 0.265 8.535 8.290 -0.033 0.000 0.525 54 K N -0.541 119.818 120.400 -0.069 0.000 2.444 54 K HA 0.390 4.651 4.320 -0.098 0.000 0.252 54 K C -1.755 174.762 176.600 -0.138 0.000 0.993 54 K CA -1.627 54.604 56.287 -0.093 0.000 0.847 54 K CB 4.452 36.911 32.500 -0.068 0.000 1.340 54 K HN -0.241 7.895 8.250 -0.065 0.075 0.446 55 I N -0.387 120.065 120.570 -0.196 0.000 2.603 55 I HA 0.126 4.145 4.170 -0.251 0.000 0.300 55 I C -1.102 174.774 176.117 -0.401 0.000 1.017 55 I CA -0.845 60.284 61.300 -0.286 0.000 1.098 55 I CB 1.539 39.349 38.000 -0.315 0.000 1.279 55 I HN 0.102 8.200 8.210 -0.186 0.000 0.437 56 K N 3.388 123.433 120.400 -0.591 0.000 2.756 56 K HA 0.358 4.375 4.320 -0.506 0.000 0.218 56 K C -1.385 174.820 176.600 -0.660 0.000 1.057 56 K CA -1.908 53.914 56.287 -0.774 0.000 1.056 56 K CB 0.314 32.051 32.500 -1.271 0.000 1.235 56 K HN 0.151 7.964 8.250 -0.570 0.095 0.547 57 H N 2.039 120.910 119.070 -0.333 0.000 2.671 57 H HA -0.006 4.662 4.556 -0.059 -0.147 0.372 57 H C -0.073 175.228 175.328 -0.045 0.000 1.227 57 H CA 0.336 56.312 56.048 -0.120 0.000 1.426 57 H CB 1.625 31.360 29.762 -0.045 0.000 1.480 57 H HN 0.098 8.191 8.280 -0.311 0.000 0.611 58 C N 0.342 119.782 119.300 0.234 0.000 2.698 58 C HA 0.159 4.681 4.460 0.103 0.000 0.309 58 C C -1.637 173.448 174.990 0.158 0.000 1.186 58 C CA -1.984 57.148 59.018 0.191 0.000 1.474 58 C CB 3.190 31.113 27.740 0.305 0.000 2.020 58 C HN -0.102 8.194 8.230 0.250 0.083 0.474 59 R N 5.475 126.043 120.500 0.112 0.000 2.246 59 R HA 0.257 4.665 4.340 0.113 0.000 0.332 59 R C -1.306 175.057 176.300 0.105 0.000 0.974 59 R CA -1.131 55.030 56.100 0.101 0.000 0.837 59 R CB 0.826 31.166 30.300 0.067 0.000 1.145 59 R HN 0.177 8.498 8.270 0.086 0.000 0.467 60 V N 5.864 125.862 119.914 0.140 0.000 2.532 60 V HA 0.176 4.371 4.120 0.124 0.000 0.295 60 V C -0.966 175.197 176.094 0.114 0.000 1.041 60 V CA -1.381 61.015 62.300 0.159 0.000 0.926 60 V CB 1.608 33.584 31.823 0.256 0.000 0.992 60 V HN 0.033 8.322 8.190 0.166 0.000 0.457 61 Q N 3.852 123.705 119.800 0.089 0.000 2.306 61 Q HA 0.421 4.726 4.340 -0.058 0.000 0.269 61 Q C -1.641 174.393 176.000 0.055 0.000 1.053 61 Q CA -1.395 54.419 55.803 0.018 0.000 0.879 61 Q CB 4.243 32.992 28.738 0.018 0.000 1.344 61 Q HN 0.150 8.481 8.270 0.102 0.000 0.464 62 Q N 0.614 120.412 119.800 -0.002 0.000 2.321 62 Q HA 0.183 4.598 4.340 0.125 0.000 0.270 62 Q C -1.353 174.666 176.000 0.031 0.000 1.032 62 Q CA -0.842 54.997 55.803 0.059 0.000 0.784 62 Q CB 2.742 31.513 28.738 0.056 0.000 1.264 62 Q HN 0.379 8.613 8.270 -0.059 0.000 0.448 63 E N 4.661 124.888 120.200 0.045 0.000 2.359 63 E HA 0.158 4.518 4.350 0.016 0.000 0.255 63 E C 0.850 177.464 176.600 0.024 0.000 1.191 63 E CA -0.540 55.876 56.400 0.026 0.000 0.952 63 E CB 1.249 30.964 29.700 0.025 0.000 1.152 63 E HN 0.007 8.298 8.360 0.065 0.108 0.496 64 G N 0.192 109.001 108.800 0.015 0.000 2.475 64 G HA2 -0.245 3.723 3.960 0.014 0.000 0.220 64 G HA3 -0.245 3.721 3.960 0.009 0.000 0.220 64 G C 0.169 175.079 174.900 0.017 0.000 1.125 64 G CA 1.446 46.554 45.100 0.014 0.000 0.755 64 G HN 0.153 8.450 8.290 0.012 0.000 0.565 65 Q N -3.078 116.732 119.800 0.017 0.000 2.064 65 Q HA 0.277 4.627 4.340 0.017 0.000 0.213 65 Q C -1.455 174.556 176.000 0.018 0.000 0.779 65 Q CA -0.432 55.379 55.803 0.015 0.000 1.032 65 Q CB 1.404 30.145 28.738 0.005 0.000 1.203 65 Q HN -0.168 8.088 8.270 0.016 0.023 0.457 66 T N -3.324 111.248 114.554 0.030 0.000 2.606 66 T HA 0.221 4.592 4.350 0.035 0.000 0.289 66 T C -2.345 172.399 174.700 0.074 0.000 1.113 66 T CA -1.559 60.564 62.100 0.039 0.000 1.106 66 T CB 2.491 71.370 68.868 0.019 0.000 1.611 66 T HN -1.043 7.103 8.240 0.033 0.114 0.471 67 V N 0.650 120.620 119.914 0.094 0.000 2.971 67 V HA 0.264 4.543 4.120 0.134 -0.079 0.309 67 V C -2.602 173.569 176.094 0.129 0.000 1.130 67 V CA -1.900 60.482 62.300 0.137 0.000 0.964 67 V CB 3.597 35.527 31.823 0.179 0.000 1.029 67 V HN -0.058 8.181 8.190 0.082 0.000 0.427 68 M N 7.252 126.923 119.600 0.119 0.000 2.055 68 M HA 0.291 4.965 4.480 0.104 -0.132 0.346 68 M C -0.394 175.975 176.300 0.116 0.000 1.074 68 M CA -0.506 54.856 55.300 0.103 0.000 1.009 68 M CB 0.674 33.316 32.600 0.070 0.000 1.423 68 M HN 0.309 8.563 8.290 0.122 0.109 0.410 69 L N 4.474 125.775 121.223 0.131 0.000 2.072 69 L HA -0.036 4.359 4.340 0.091 0.000 0.205 69 L C -0.339 176.569 176.870 0.063 0.000 1.079 69 L CA 2.184 57.075 54.840 0.085 0.000 0.752 69 L CB 0.838 42.917 42.059 0.034 0.000 0.906 69 L HN 0.054 8.385 8.230 0.168 0.000 0.436 70 G N -2.167 106.677 108.800 0.072 0.000 4.359 70 G HA2 -0.186 3.814 3.960 0.066 0.000 0.184 70 G HA3 -0.186 3.809 3.960 0.059 0.000 0.184 70 G C -0.381 174.558 174.900 0.064 0.000 1.095 70 G CA 0.805 45.943 45.100 0.064 0.000 0.970 70 G HN -0.747 7.598 8.290 0.092 0.000 0.317 71 N N 0.683 119.422 118.700 0.065 0.000 2.187 71 N HA 0.171 4.938 4.740 0.045 0.000 0.212 71 N C -1.105 174.436 175.510 0.051 0.000 1.152 71 N CA -0.053 53.028 53.050 0.052 0.000 0.872 71 N CB 0.741 39.256 38.487 0.047 0.000 1.025 71 N HN 0.073 8.494 8.380 0.068 0.000 0.514 72 S N -1.185 114.563 115.700 0.080 0.000 2.570 72 S HA 0.104 4.579 4.470 0.009 0.000 0.270 72 S C -2.083 172.573 174.600 0.095 0.000 1.149 72 S CA -0.175 58.060 58.200 0.058 0.000 0.837 72 S CB 2.213 65.446 63.200 0.055 0.000 1.124 72 S HN -0.536 7.787 8.310 0.104 0.050 0.465 73 E N 2.313 122.514 120.200 0.001 0.000 2.115 73 E HA 0.622 5.247 4.350 0.086 -0.223 0.282 73 E C -0.764 175.801 176.600 -0.059 0.000 0.987 73 E CA -0.350 56.059 56.400 0.014 0.000 0.797 73 E CB 1.041 30.721 29.700 -0.032 0.000 1.086 73 E HN 0.282 8.603 8.360 -0.064 0.000 0.397 74 F N 5.314 125.234 119.950 -0.049 0.000 2.461 74 F HA 0.183 4.642 4.527 -0.114 0.000 0.332 74 F C 0.599 176.372 175.800 -0.045 0.000 1.073 74 F CA -0.195 57.762 58.000 -0.071 0.000 1.017 74 F CB 2.448 41.416 39.000 -0.053 0.000 1.301 74 F HN -0.080 8.390 8.300 0.283 0.000 0.492 75 D N -2.034 118.431 120.400 0.108 0.000 2.333 75 D HA -0.023 4.622 4.640 0.007 0.000 0.208 75 D C -0.167 176.177 176.300 0.073 0.000 0.984 75 D CA 1.313 55.341 54.000 0.046 0.000 0.873 75 D CB 0.957 41.761 40.800 0.006 0.000 0.935 75 D HN 0.116 8.576 8.370 0.150 0.000 0.521 76 S N -6.346 109.429 115.700 0.126 0.000 2.645 76 S HA 0.079 4.550 4.470 0.001 0.000 0.268 76 S C -0.941 173.680 174.600 0.035 0.000 1.110 76 S CA -0.833 57.387 58.200 0.032 0.000 0.823 76 S CB 0.937 64.124 63.200 -0.021 0.000 1.091 76 S HN -0.748 7.674 8.310 0.240 0.031 0.466 77 L N 0.030 121.218 121.223 -0.058 0.000 2.395 77 L HA -0.102 4.238 4.340 -0.000 0.000 0.218 77 L C 0.748 177.670 176.870 0.087 0.000 1.130 77 L CA 2.759 57.591 54.840 -0.014 0.000 0.826 77 L CB -0.103 41.882 42.059 -0.123 0.000 0.941 77 L HN 0.595 8.729 8.230 -0.160 0.000 0.451 78 V N -0.706 119.266 119.914 0.097 0.000 2.599 78 V HA -0.373 3.840 4.120 0.154 0.000 0.245 78 V C 1.476 177.608 176.094 0.064 0.000 1.046 78 V CA 3.608 65.991 62.300 0.139 0.000 1.065 78 V CB -0.093 31.846 31.823 0.192 0.000 0.703 78 V HN -0.288 7.881 8.190 0.026 0.037 0.464 79 D N 0.521 120.979 120.400 0.096 0.000 2.224 79 D HA -0.151 4.570 4.640 0.134 0.000 0.205 79 D C 2.218 178.618 176.300 0.167 0.000 0.965 79 D CA 3.110 57.205 54.000 0.158 0.000 0.852 79 D CB 0.047 40.973 40.800 0.211 0.000 0.947 79 D HN -0.690 7.735 8.370 0.092 0.000 0.494 80 L N -0.663 120.575 121.223 0.024 0.000 1.994 80 L HA -0.345 3.420 4.340 -0.960 0.000 0.208 80 L C 1.882 178.715 176.870 -0.062 0.000 1.071 80 L CA 3.254 57.926 54.840 -0.280 0.000 0.745 80 L CB 0.125 42.061 42.059 -0.205 0.000 0.892 80 L HN -0.546 7.598 8.230 0.053 0.117 0.431 81 I N -2.886 117.626 120.570 -0.096 0.000 2.676 81 I HA -0.452 3.602 4.170 -0.193 0.000 0.259 81 I C 1.435 177.407 176.117 -0.243 0.000 1.194 81 I CA 2.010 63.155 61.300 -0.258 0.000 1.473 81 I CB -0.506 37.158 38.000 -0.560 0.000 1.096 81 I HN -0.586 7.562 8.210 -0.103 0.000 0.443 82 S N 1.105 116.758 115.700 -0.078 0.000 2.343 82 S HA -0.305 4.107 4.470 -0.097 0.000 0.219 82 S C 2.555 177.176 174.600 0.034 0.000 1.033 82 S CA 3.674 61.862 58.200 -0.020 0.000 1.014 82 S CB -0.172 63.070 63.200 0.069 0.000 0.915 82 S HN -0.292 7.862 8.310 -0.021 0.144 0.435 83 Y N 0.140 120.442 120.300 0.003 0.000 2.561 83 Y HA -0.158 4.440 4.550 0.081 0.000 0.291 83 Y C 0.701 176.660 175.900 0.099 0.000 1.141 83 Y CA 0.710 58.853 58.100 0.073 0.000 1.303 83 Y CB -0.527 38.019 38.460 0.144 0.000 1.015 83 Y HN -0.384 8.170 8.280 0.456 0.000 0.547 84 Y N 1.667 121.354 120.300 -1.022 0.000 2.519 84 Y HA -0.075 3.742 4.550 -1.222 0.000 0.287 84 Y C 0.845 176.409 175.900 -0.561 0.000 1.128 84 Y CA -0.622 56.879 58.100 -0.998 0.000 1.282 84 Y CB -0.311 37.651 38.460 -0.829 0.000 1.027 84 Y HN -0.683 7.226 8.280 -0.346 0.163 0.551 85 E N -2.060 117.880 120.200 -0.433 0.000 2.265 85 E HA -0.306 3.662 4.350 -0.636 0.000 0.196 85 E C 0.625 177.046 176.600 -0.298 0.000 0.996 85 E CA 2.571 58.703 56.400 -0.446 0.000 0.832 85 E CB -0.169 29.332 29.700 -0.333 0.000 0.756 85 E HN -0.454 7.547 8.360 -0.345 0.153 0.491 86 K N -4.949 115.327 120.400 -0.208 0.000 2.313 86 K HA 0.040 4.249 4.320 -0.185 0.000 0.197 86 K C 0.049 176.519 176.600 -0.216 0.000 1.061 86 K CA 0.330 56.514 56.287 -0.171 0.000 0.980 86 K CB 1.720 34.167 32.500 -0.088 0.000 0.888 86 K HN -0.847 7.143 8.250 -0.198 0.142 0.502 87 H N -1.343 117.606 119.070 -0.202 0.000 2.496 87 H HA 0.353 4.858 4.556 -0.085 0.000 0.342 87 H C -2.427 172.843 175.328 -0.096 0.000 1.170 87 H CA -1.582 54.375 56.048 -0.151 0.000 1.274 87 H CB 1.082 30.719 29.762 -0.208 0.000 1.538 87 H HN -0.629 7.511 8.280 -0.104 0.077 0.542 88 P HA -0.019 4.423 4.420 0.036 0.000 0.274 88 P C -1.742 175.534 177.300 -0.040 0.000 1.256 88 P CA -0.187 62.930 63.100 0.029 0.000 0.795 88 P CB 1.274 32.988 31.700 0.023 0.000 1.038 89 L N -1.347 119.854 121.223 -0.037 0.000 2.614 89 L HA 0.219 4.297 4.340 -0.437 0.000 0.185 89 L C -0.565 176.335 176.870 0.050 0.000 1.098 89 L CA 0.532 55.253 54.840 -0.198 0.000 0.852 89 L CB 2.469 44.396 42.059 -0.221 0.000 1.213 89 L HN -0.230 8.019 8.230 0.031 0.000 0.491 90 Y N -0.978 119.300 120.300 -0.036 0.000 2.853 90 Y HA 0.260 4.838 4.550 0.047 0.000 0.332 90 Y C 0.095 176.029 175.900 0.057 0.000 1.229 90 Y CA -1.218 56.917 58.100 0.058 0.000 1.177 90 Y CB 1.993 40.569 38.460 0.192 0.000 1.435 90 Y HN -0.899 7.478 8.280 0.161 0.000 0.659 91 R N 0.617 120.890 120.500 -0.377 0.000 2.535 91 R HA -0.038 4.209 4.340 -0.156 0.000 0.233 91 R C -1.351 174.926 176.300 -0.039 0.000 1.202 91 R CA 1.123 57.084 56.100 -0.232 0.000 1.205 91 R CB -0.473 29.613 30.300 -0.357 0.000 1.153 91 R HN 0.370 7.947 8.270 -1.155 0.000 0.512 92 K N -6.561 113.885 120.400 0.076 0.000 2.432 92 K HA -0.114 4.249 4.320 0.071 0.000 0.143 92 K C -0.613 176.085 176.600 0.164 0.000 2.184 92 K CA 0.175 56.529 56.287 0.113 0.000 1.300 92 K CB -0.315 32.264 32.500 0.131 0.000 2.435 92 K HN -0.377 7.850 8.250 0.123 0.097 0.512 93 M N 1.550 121.291 119.600 0.233 0.000 2.197 93 M HA 0.038 4.683 4.480 0.276 0.000 0.305 93 M C -1.253 175.069 176.300 0.035 0.000 1.162 93 M CA -0.195 55.227 55.300 0.202 0.000 1.099 93 M CB 1.011 33.788 32.600 0.296 0.000 1.430 93 M HN -0.467 8.013 8.290 0.316 0.000 0.481 94 K N -3.155 117.233 120.400 -0.019 0.000 2.315 94 K HA 0.195 4.533 4.320 0.031 0.000 0.264 94 K C -0.852 175.532 176.600 -0.360 0.000 0.928 94 K CA -0.510 55.705 56.287 -0.120 0.000 0.768 94 K CB 2.621 35.042 32.500 -0.131 0.000 1.477 94 K HN -0.118 8.187 8.250 0.091 0.000 0.363 95 L N -0.799 120.001 121.223 -0.705 0.000 3.001 95 L HA 0.152 3.778 4.340 -1.191 0.000 0.234 95 L C 0.249 176.753 176.870 -0.609 0.000 1.321 95 L CA 0.512 54.664 54.840 -1.146 0.000 1.138 95 L CB -0.062 40.950 42.059 -1.745 0.000 1.503 95 L HN 0.640 8.471 8.230 -0.666 0.000 0.487 96 R N -1.371 118.919 120.500 -0.349 0.000 2.300 96 R HA -0.046 4.099 4.340 -0.324 0.000 0.199 96 R C -0.702 175.360 176.300 -0.398 0.000 0.920 96 R CA 0.496 56.355 56.100 -0.400 0.000 1.046 96 R CB 0.569 30.539 30.300 -0.551 0.000 0.984 96 R HN 0.041 8.027 8.270 -0.273 0.120 0.493 97 Y N -0.394 120.045 120.300 0.231 0.000 2.842 97 Y HA 0.383 5.019 4.550 0.143 0.000 0.334 97 Y C -2.443 173.621 175.900 0.273 0.000 1.019 97 Y CA -3.279 54.962 58.100 0.234 0.000 1.258 97 Y CB -0.322 38.253 38.460 0.193 0.000 1.106 97 Y HN -0.385 8.068 8.280 0.363 0.045 0.545 98 P HA 0.111 4.295 4.420 -0.393 0.000 0.342 98 P C -0.447 176.828 177.300 -0.042 0.000 1.397 98 P CA -1.126 61.994 63.100 0.034 0.000 0.838 98 P CB 1.033 32.824 31.700 0.151 0.000 2.030 99 I N 0.415 120.966 120.570 -0.032 0.000 2.581 99 I HA -0.255 3.898 4.170 -0.029 0.000 0.285 99 I C -1.191 174.949 176.117 0.039 0.000 1.129 99 I CA 0.711 62.005 61.300 -0.009 0.000 1.397 99 I CB -0.104 37.894 38.000 -0.004 0.000 1.399 99 I HN -0.108 8.090 8.210 -0.020 0.000 0.537 100 N N 7.931 126.665 118.700 0.056 0.000 2.295 100 N HA 0.089 4.882 4.740 0.088 0.000 0.293 100 N C -1.608 173.940 175.510 0.063 0.000 1.040 100 N CA -0.141 52.964 53.050 0.093 0.000 0.840 100 N CB 2.394 40.994 38.487 0.188 0.000 1.468 100 N HN 0.043 8.447 8.380 0.039 0.000 0.478 101 E N 5.119 125.353 120.200 0.057 0.000 2.383 101 E HA 0.143 4.517 4.350 0.040 0.000 0.274 101 E C -0.695 175.926 176.600 0.035 0.000 1.205 101 E CA -0.458 55.965 56.400 0.039 0.000 0.912 101 E CB 2.723 32.438 29.700 0.025 0.000 1.345 101 E HN -0.277 8.121 8.360 0.062 0.000 0.413 102 E N 1.134 121.350 120.200 0.027 0.000 2.204 102 E HA -0.214 4.152 4.350 0.027 0.000 0.195 102 E C -0.501 176.110 176.600 0.019 0.000 0.990 102 E CA 2.562 58.976 56.400 0.023 0.000 0.821 102 E CB -0.237 29.474 29.700 0.018 0.000 0.750 102 E HN 0.436 8.811 8.360 0.024 0.000 0.477 103 N N -1.199 117.512 118.700 0.018 0.000 2.276 103 N HA 0.042 4.790 4.740 0.013 0.000 0.212 103 N C -0.413 175.107 175.510 0.016 0.000 1.127 103 N CA 0.019 53.078 53.050 0.014 0.000 0.834 103 N CB 0.329 38.822 38.487 0.011 0.000 1.014 103 N HN 0.074 8.435 8.380 0.018 0.029 0.491 104 S N -0.108 115.604 115.700 0.020 0.000 2.294 104 S HA -0.098 4.383 4.470 0.018 0.000 0.203 104 S C 0.216 174.827 174.600 0.018 0.000 1.022 104 S CA 1.626 59.838 58.200 0.021 0.000 0.955 104 S CB 0.666 63.884 63.200 0.029 0.000 0.943 104 S HN -0.304 7.851 8.310 0.024 0.169 0.472 105 S N 0.000 115.712 115.700 0.020 0.000 2.498 105 S HA 0.000 4.478 4.470 0.013 0.000 0.327 105 S CA 0.000 58.209 58.200 0.016 0.000 1.107 105 S CB 0.000 63.209 63.200 0.015 0.000 0.593 105 S HN 0.000 8.325 8.310 0.025 0.000 0.517