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 2ple_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 3.968 3.960 0.013 0.000 0.244 1 G C 0.000 174.918 174.900 0.030 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 S N 1.658 117.376 115.700 0.030 0.000 2.353 2 S HA 0.054 4.537 4.470 0.022 0.000 0.222 2 S C -1.051 173.580 174.600 0.052 0.000 1.035 2 S CA 2.429 60.649 58.200 0.032 0.000 1.025 2 S CB -1.073 62.145 63.200 0.030 0.000 0.902 2 S HN -0.032 8.294 8.310 0.027 0.000 0.440 3 P HA 0.101 4.579 4.420 0.097 0.000 0.268 3 P C -1.115 176.275 177.300 0.150 0.000 1.541 3 P CA -0.241 62.923 63.100 0.105 0.000 1.093 3 P CB -1.179 30.588 31.700 0.111 0.000 1.551 4 G N 1.410 110.299 108.800 0.149 0.000 3.914 4 G HA2 -0.044 4.100 3.960 0.305 0.000 0.187 4 G HA3 -0.044 4.038 3.960 0.202 0.000 0.187 4 G C -1.147 173.847 174.900 0.157 0.000 0.927 4 G CA 0.271 45.497 45.100 0.211 0.000 0.893 4 G HN -0.475 7.883 8.290 0.114 0.000 0.354 5 I N 2.755 123.377 120.570 0.087 0.000 2.742 5 I HA -0.323 3.868 4.170 0.036 0.000 0.287 5 I C 0.103 176.282 176.117 0.103 0.000 1.186 5 I CA 1.459 62.777 61.300 0.029 0.000 1.417 5 I CB -0.213 37.748 38.000 -0.065 0.000 1.377 5 I HN -0.499 7.753 8.210 0.070 0.000 0.556 6 H N 1.657 120.745 119.070 0.031 0.000 1.456 6 H HA -0.385 4.166 4.556 -0.009 0.000 0.090 6 H C 0.467 175.777 175.328 -0.030 0.000 0.600 6 H CA 2.386 58.433 56.048 -0.000 0.000 1.901 6 H CB -1.005 28.761 29.762 0.006 0.000 2.256 6 H HN 0.320 8.753 8.280 0.254 0.000 0.961 7 E N 3.412 123.699 120.200 0.145 0.000 2.414 7 E HA -0.002 4.327 4.350 -0.035 0.000 0.263 7 E C -1.408 175.209 176.600 0.028 0.000 1.000 7 E CA 0.889 57.309 56.400 0.034 0.000 0.914 7 E CB 0.829 30.561 29.700 0.053 0.000 0.948 7 E HN -0.033 8.455 8.360 0.213 0.000 0.444 8 S N 2.148 117.812 115.700 -0.060 0.000 2.588 8 S HA 0.221 4.770 4.470 0.133 0.000 0.275 8 S C -1.797 172.855 174.600 0.087 0.000 1.130 8 S CA -1.149 57.057 58.200 0.011 0.000 0.855 8 S CB 1.816 64.962 63.200 -0.090 0.000 1.116 8 S HN 0.002 8.212 8.310 -0.166 0.000 0.472 9 K N 3.037 123.578 120.400 0.235 0.000 2.618 9 K HA 0.087 4.736 4.320 0.549 0.000 0.322 9 K C -1.834 174.910 176.600 0.239 0.000 1.267 9 K CA 1.136 57.616 56.287 0.322 0.000 1.083 9 K CB 0.357 33.003 32.500 0.242 0.000 1.386 9 K HN 0.212 8.622 8.250 0.267 0.000 0.509 10 E N 3.934 124.267 120.200 0.223 0.000 1.237 10 E HA -0.024 4.438 4.350 0.186 0.000 0.205 10 E C -0.741 176.108 176.600 0.416 0.000 0.979 10 E CA 0.618 57.208 56.400 0.316 0.000 0.945 10 E CB 0.767 30.734 29.700 0.444 0.000 4.739 10 E HN 0.576 9.009 8.360 0.122 0.000 0.646 11 W N -3.685 117.716 121.300 0.170 0.000 2.701 11 W HA 0.240 4.965 4.660 0.108 0.000 0.254 11 W C -1.978 174.589 176.519 0.080 0.000 1.017 11 W CA -0.440 56.981 57.345 0.127 0.000 1.326 11 W CB 0.142 29.690 29.460 0.145 0.000 0.881 11 W HN -0.415 7.731 8.180 -0.057 0.000 0.647 12 Y N 0.445 120.482 120.300 -0.440 0.000 2.309 12 Y HA -0.019 4.423 4.550 -0.372 -0.115 0.327 12 Y C -1.903 174.021 175.900 0.041 0.000 1.172 12 Y CA -0.977 56.900 58.100 -0.371 0.000 1.280 12 Y CB 1.041 39.157 38.460 -0.573 0.000 1.234 12 Y HN -0.627 7.370 8.280 -0.471 0.000 0.512 13 H N 3.294 122.173 119.070 -0.319 0.000 2.529 13 H HA 0.218 4.428 4.556 -0.578 0.000 0.348 13 H C -0.974 174.240 175.328 -0.190 0.000 1.152 13 H CA -1.438 54.389 56.048 -0.368 0.000 1.202 13 H CB 2.694 32.351 29.762 -0.175 0.000 1.562 13 H HN -0.222 7.872 8.280 -0.122 0.113 0.515 14 A N 2.614 125.402 122.820 -0.054 0.000 3.076 14 A HA 0.272 4.634 4.320 0.070 0.000 0.192 14 A C -1.899 175.687 177.584 0.003 0.000 1.076 14 A CA 0.574 52.641 52.037 0.050 0.000 1.235 14 A CB 0.667 19.794 19.000 0.211 0.000 1.249 14 A HN 0.440 8.501 8.150 -0.149 0.000 0.622 15 S N -0.924 114.755 115.700 -0.036 0.000 5.433 15 S HA 0.115 4.573 4.470 -0.021 0.000 0.146 15 S C -0.158 174.411 174.600 -0.053 0.000 1.105 15 S CA 0.624 58.798 58.200 -0.042 0.000 1.385 15 S CB 0.955 64.118 63.200 -0.061 0.000 1.966 15 S HN 0.171 8.455 8.310 -0.043 0.000 0.575 16 L N 0.841 122.011 121.223 -0.087 0.000 2.472 16 L HA 0.041 4.339 4.340 -0.070 0.000 0.273 16 L C -0.389 176.450 176.870 -0.053 0.000 1.254 16 L CA 0.151 54.941 54.840 -0.084 0.000 0.823 16 L CB 0.191 42.169 42.059 -0.133 0.000 1.096 16 L HN -0.423 7.734 8.230 -0.122 0.000 0.521 17 T N -2.970 111.558 114.554 -0.043 0.000 2.871 17 T HA -0.113 4.227 4.350 -0.016 0.000 0.296 17 T C 1.020 175.715 174.700 -0.009 0.000 0.998 17 T CA 1.122 63.209 62.100 -0.022 0.000 1.162 17 T CB 0.527 69.381 68.868 -0.022 0.000 0.947 17 T HN 0.297 8.506 8.240 -0.050 0.000 0.536 18 R N 4.955 125.456 120.500 0.002 0.000 2.090 18 R HA -0.351 3.997 4.340 0.014 0.000 0.228 18 R C 1.593 177.893 176.300 -0.001 0.000 1.110 18 R CA 3.704 59.805 56.100 0.001 0.000 0.973 18 R CB -0.247 30.052 30.300 -0.002 0.000 0.869 18 R HN 0.341 8.612 8.270 0.002 0.000 0.440 19 A N -1.168 121.672 122.820 0.034 0.000 2.015 19 A HA -0.043 4.696 4.320 0.107 -0.354 0.219 19 A C 2.523 180.181 177.584 0.124 0.000 1.163 19 A CA 2.408 54.498 52.037 0.088 0.000 0.646 19 A CB -0.793 18.263 19.000 0.093 0.000 0.806 19 A HN 0.076 8.242 8.150 0.028 0.000 0.448 20 Q N -1.913 117.931 119.800 0.073 0.000 2.364 20 Q HA -0.297 4.111 4.340 0.113 0.000 0.209 20 Q C 1.628 177.690 176.000 0.103 0.000 0.977 20 Q CA 2.927 58.778 55.803 0.079 0.000 0.885 20 Q CB -0.279 28.462 28.738 0.004 0.000 0.941 20 Q HN 0.414 8.581 8.270 0.036 0.125 0.464 21 A N -1.173 121.685 122.820 0.063 0.000 1.972 21 A HA -0.311 4.046 4.320 0.061 0.000 0.219 21 A C 1.824 179.451 177.584 0.072 0.000 1.169 21 A CA 2.950 55.017 52.037 0.051 0.000 0.635 21 A CB -0.573 18.425 19.000 -0.003 0.000 0.810 21 A HN -0.379 7.628 8.150 0.040 0.167 0.446 22 E N -1.857 118.407 120.200 0.107 0.000 2.072 22 E HA -0.344 4.083 4.350 0.129 0.000 0.191 22 E C 2.328 178.938 176.600 0.017 0.000 0.985 22 E CA 3.316 59.779 56.400 0.105 0.000 0.801 22 E CB -0.294 29.479 29.700 0.122 0.000 0.750 22 E HN -0.512 7.796 8.360 0.116 0.122 0.452 23 H N -0.804 118.292 119.070 0.043 0.000 2.457 23 H HA -0.167 4.407 4.556 0.030 0.000 0.294 23 H C 2.408 177.752 175.328 0.026 0.000 1.064 23 H CA 3.583 59.648 56.048 0.029 0.000 1.330 23 H CB -0.048 29.724 29.762 0.018 0.000 1.395 23 H HN -0.659 7.801 8.280 0.300 0.000 0.541 24 M N -2.268 117.412 119.600 0.134 0.000 2.447 24 M HA -0.178 4.349 4.480 0.079 0.000 0.264 24 M C 1.383 177.722 176.300 0.066 0.000 1.095 24 M CA 2.380 57.729 55.300 0.082 0.000 1.125 24 M CB 0.238 32.875 32.600 0.062 0.000 1.389 24 M HN -0.612 7.626 8.290 0.140 0.136 0.459 25 L N -3.106 118.156 121.223 0.064 0.000 2.375 25 L HA -0.057 4.326 4.340 0.072 0.000 0.215 25 L C 2.107 179.006 176.870 0.047 0.000 1.108 25 L CA 1.848 56.726 54.840 0.064 0.000 0.830 25 L CB 0.083 42.188 42.059 0.076 0.000 0.959 25 L HN -0.348 7.777 8.230 0.068 0.146 0.457 26 M N -3.413 116.201 119.600 0.023 0.000 2.492 26 M HA -0.091 4.393 4.480 0.007 0.000 0.262 26 M C 0.740 177.053 176.300 0.022 0.000 1.090 26 M CA 1.982 57.285 55.300 0.004 0.000 1.110 26 M CB -0.207 32.366 32.600 -0.044 0.000 1.407 26 M HN -0.591 7.682 8.290 0.019 0.029 0.470 27 R N -1.670 118.852 120.500 0.036 0.000 2.323 27 R HA -0.059 4.301 4.340 0.034 0.000 0.198 27 R C -0.275 176.049 176.300 0.040 0.000 0.988 27 R CA 0.477 56.600 56.100 0.038 0.000 1.041 27 R CB 0.135 30.461 30.300 0.043 0.000 0.926 27 R HN -0.220 8.040 8.270 0.043 0.036 0.476 28 V N 2.106 122.048 119.914 0.047 0.000 2.304 28 V HA 0.476 4.628 4.120 0.053 0.000 0.278 28 V C -2.663 173.466 176.094 0.058 0.000 1.018 28 V CA -4.618 57.717 62.300 0.058 0.000 0.814 28 V CB 2.284 34.153 31.823 0.076 0.000 1.021 28 V HN -0.778 7.253 8.190 0.047 0.187 0.440 29 P HA 0.255 4.854 4.420 0.032 -0.160 0.276 29 P C -0.862 176.468 177.300 0.050 0.000 1.261 29 P CA -1.110 62.014 63.100 0.040 0.000 0.800 29 P CB 1.196 32.915 31.700 0.031 0.000 1.066 30 R N -1.374 119.145 120.500 0.032 0.000 2.555 30 R HA -0.407 3.935 4.340 0.004 0.000 0.307 30 R C -1.851 174.466 176.300 0.029 0.000 1.019 30 R CA 0.683 56.799 56.100 0.027 0.000 0.859 30 R CB -0.697 29.632 30.300 0.049 0.000 2.370 30 R HN 0.261 8.543 8.270 0.021 0.000 0.504 31 D N -3.127 117.247 120.400 -0.044 0.000 10.820 31 D HA -0.290 4.231 4.640 -0.198 0.000 0.345 31 D C -1.140 175.180 176.300 0.034 0.000 3.128 31 D CA 0.840 54.747 54.000 -0.154 0.000 2.682 31 D CB -0.142 40.357 40.800 -0.501 0.000 1.197 31 D HN -0.114 8.296 8.370 -0.043 -0.066 0.939 32 G N -1.859 106.980 108.800 0.067 0.000 2.727 32 G HA2 0.593 4.647 3.960 0.158 0.000 0.212 32 G HA3 0.593 4.677 3.960 0.153 -0.033 0.212 32 G C -2.431 172.635 174.900 0.276 0.000 2.076 32 G CA -0.130 45.072 45.100 0.170 0.000 0.744 32 G HN 0.081 8.364 8.290 -0.012 0.000 0.775 33 A N -2.452 120.522 122.820 0.258 0.000 2.522 33 A HA 0.713 5.430 4.320 0.357 -0.182 0.291 33 A C -2.775 174.973 177.584 0.272 0.000 1.039 33 A CA -0.264 51.914 52.037 0.235 0.000 0.643 33 A CB 2.326 21.364 19.000 0.064 0.000 1.310 33 A HN -0.604 7.700 8.150 0.258 0.000 0.436 34 F N -2.959 117.112 119.950 0.202 0.000 2.458 34 F HA 0.447 5.197 4.527 0.371 0.000 0.336 34 F C -2.720 173.200 175.800 0.200 0.000 1.114 34 F CA -1.316 56.815 58.000 0.218 0.000 0.987 34 F CB 1.234 40.279 39.000 0.076 0.000 1.130 34 F HN -0.300 7.827 8.300 -0.287 0.000 0.458 35 L N 1.491 122.903 121.223 0.314 0.000 2.503 35 L HA 0.270 4.731 4.340 0.200 0.000 0.248 35 L C -2.062 174.910 176.870 0.171 0.000 1.126 35 L CA -0.688 54.239 54.840 0.145 0.000 0.929 35 L CB 4.359 46.374 42.059 -0.073 0.000 1.544 35 L HN -0.077 8.331 8.230 0.437 0.084 0.404 36 V N -2.462 117.410 119.914 -0.072 0.000 3.202 36 V HA 0.647 4.913 4.120 0.059 -0.110 0.306 36 V C -2.250 173.717 176.094 -0.211 0.000 1.283 36 V CA -2.697 59.592 62.300 -0.018 0.000 1.065 36 V CB 4.305 36.211 31.823 0.137 0.000 1.079 36 V HN 0.016 7.991 8.190 -0.359 0.000 0.448 37 R N -2.152 118.331 120.500 -0.029 0.000 2.741 37 R HA 0.586 5.152 4.340 0.045 -0.199 0.276 37 R C -2.341 174.021 176.300 0.104 0.000 1.028 37 R CA -1.049 55.062 56.100 0.019 0.000 0.865 37 R CB 2.781 33.064 30.300 -0.028 0.000 1.268 37 R HN 0.458 8.760 8.270 0.053 0.000 0.475 38 K N -1.090 119.373 120.400 0.103 0.000 2.087 38 K HA 0.196 4.558 4.320 0.069 0.000 0.255 38 K C 0.180 176.785 176.600 0.008 0.000 0.988 38 K CA -0.540 55.785 56.287 0.063 0.000 0.915 38 K CB 1.612 34.150 32.500 0.065 0.000 1.043 38 K HN -0.138 8.172 8.250 0.100 0.000 0.457 39 R N 1.774 122.247 120.500 -0.045 0.000 2.745 39 R HA 0.153 4.488 4.340 -0.009 0.000 0.214 39 R C 0.425 176.700 176.300 -0.041 0.000 1.456 39 R CA -1.221 54.857 56.100 -0.036 0.000 0.974 39 R CB 0.208 30.476 30.300 -0.053 0.000 2.210 39 R HN -0.154 8.051 8.270 -0.108 0.000 0.520 40 N N 1.075 119.753 118.700 -0.038 0.000 2.484 40 N HA -0.016 4.708 4.740 -0.026 0.000 0.245 40 N C -1.621 173.860 175.510 -0.049 0.000 1.184 40 N CA 0.731 53.761 53.050 -0.033 0.000 0.884 40 N CB -0.185 38.290 38.487 -0.020 0.000 1.182 40 N HN 0.260 8.620 8.380 -0.034 0.000 0.493 41 E N -4.006 116.148 120.200 -0.077 0.000 2.405 41 E HA 0.086 4.394 4.350 -0.070 0.000 0.283 41 E C -2.554 173.952 176.600 -0.158 0.000 1.140 41 E CA -1.633 54.712 56.400 -0.092 0.000 0.904 41 E CB -0.264 29.388 29.700 -0.080 0.000 1.209 41 E HN -0.640 7.553 8.360 -0.088 0.114 0.428 42 P HA 0.089 4.366 4.420 -0.239 0.000 0.249 42 P C -1.545 175.609 177.300 -0.244 0.000 1.241 42 P CA 0.382 63.370 63.100 -0.188 0.000 0.781 42 P CB 0.389 32.034 31.700 -0.092 0.000 1.088 43 N N -1.330 117.236 118.700 -0.223 0.000 2.610 43 N HA 0.134 4.795 4.740 -0.130 0.000 0.309 43 N C -1.533 173.851 175.510 -0.211 0.000 1.536 43 N CA -0.882 52.068 53.050 -0.167 0.000 0.954 43 N CB -0.289 38.153 38.487 -0.075 0.000 1.310 43 N HN -0.127 8.032 8.380 -0.190 0.108 0.502 44 S N -4.175 111.232 115.700 -0.489 0.000 2.754 44 S HA 0.066 4.489 4.470 -0.078 0.000 0.302 44 S C -2.393 171.870 174.600 -0.562 0.000 0.922 44 S CA 0.230 58.236 58.200 -0.324 0.000 0.822 44 S CB 1.062 64.188 63.200 -0.122 0.000 1.020 44 S HN -0.693 7.045 8.310 -0.850 0.062 0.475 45 Y N 0.536 120.852 120.300 0.026 0.000 2.753 45 Y HA 0.420 4.984 4.550 0.023 0.000 0.324 45 Y C -1.169 174.755 175.900 0.040 0.000 1.147 45 Y CA -1.952 56.165 58.100 0.029 0.000 1.173 45 Y CB 3.202 41.677 38.460 0.026 0.000 1.361 45 Y HN -0.297 8.216 8.280 0.389 0.000 0.545 46 A N -3.348 119.605 122.820 0.221 0.000 2.606 46 A HA 0.455 4.935 4.320 0.150 -0.070 0.293 46 A C -2.795 174.875 177.584 0.143 0.000 1.082 46 A CA -0.997 51.128 52.037 0.147 0.000 0.685 46 A CB 3.770 22.827 19.000 0.096 0.000 1.284 46 A HN 0.263 8.559 8.150 0.243 0.000 0.408 47 I N -0.090 120.572 120.570 0.154 0.000 2.382 47 I HA 0.321 4.710 4.170 0.195 -0.103 0.286 47 I C -0.912 175.291 176.117 0.144 0.000 1.002 47 I CA -1.362 60.067 61.300 0.214 0.000 1.135 47 I CB 2.291 40.497 38.000 0.344 0.000 1.288 47 I HN -0.151 8.079 8.210 0.145 0.067 0.448 48 S N 6.460 122.194 115.700 0.057 0.000 2.404 48 S HA 0.191 4.622 4.470 -0.065 0.000 0.309 48 S C -1.009 173.652 174.600 0.101 0.000 1.076 48 S CA -0.410 57.748 58.200 -0.070 0.000 1.095 48 S CB 0.026 63.047 63.200 -0.297 0.000 0.972 48 S HN 0.347 8.592 8.310 0.043 0.091 0.484 49 F N 0.628 120.686 119.950 0.180 0.000 2.692 49 F HA 1.018 5.749 4.527 0.137 -0.122 0.320 49 F C -2.673 173.216 175.800 0.148 0.000 1.123 49 F CA -1.905 56.193 58.000 0.163 0.000 0.961 49 F CB 3.559 42.678 39.000 0.198 0.000 1.383 49 F HN -0.072 7.867 8.300 -0.601 0.000 0.483 50 R N -2.761 118.075 120.500 0.559 0.000 2.828 50 R HA 0.355 4.948 4.340 0.422 0.000 0.280 50 R C -2.854 173.589 176.300 0.238 0.000 1.020 50 R CA -0.275 56.033 56.100 0.347 0.000 0.855 50 R CB 4.049 34.434 30.300 0.142 0.000 1.278 50 R HN -0.063 8.540 8.270 0.554 0.000 0.495 51 A N -0.385 122.523 122.820 0.147 0.000 2.486 51 A HA 0.305 4.643 4.320 0.006 -0.015 0.289 51 A C -1.718 175.879 177.584 0.022 0.000 1.176 51 A CA -1.901 50.159 52.037 0.037 0.000 0.757 51 A CB 2.820 21.814 19.000 -0.009 0.000 1.337 51 A HN 0.078 8.319 8.150 0.151 0.000 0.423 52 E N -1.748 118.447 120.200 -0.008 0.000 3.466 52 E HA -0.546 3.800 4.350 -0.007 0.000 0.425 52 E C 0.687 177.294 176.600 0.012 0.000 1.529 52 E CA 2.802 59.201 56.400 -0.002 0.000 1.326 52 E CB -0.431 29.265 29.700 -0.006 0.000 1.408 52 E HN 0.837 9.252 8.360 -0.038 -0.078 0.411 53 G N -3.675 105.131 108.800 0.011 0.000 5.540 53 G HA2 0.037 4.007 3.960 0.016 0.000 0.197 53 G HA3 0.037 3.999 3.960 0.003 0.000 0.197 53 G C -1.193 173.705 174.900 -0.004 0.000 0.747 53 G CA 0.181 45.286 45.100 0.008 0.000 0.706 53 G HN -0.312 7.983 8.290 0.008 0.000 0.292 54 K N 1.482 121.882 120.400 0.000 0.000 3.109 54 K HA 0.186 4.489 4.320 -0.028 0.000 0.214 54 K C -1.202 175.381 176.600 -0.029 0.000 1.196 54 K CA -1.354 54.923 56.287 -0.017 0.000 1.115 54 K CB 0.655 33.148 32.500 -0.012 0.000 1.103 54 K HN -0.778 7.481 8.250 0.014 0.000 0.467 55 I N -1.102 119.455 120.570 -0.022 0.000 3.383 55 I HA -0.445 3.731 4.170 0.010 0.000 0.345 55 I C -0.312 175.725 176.117 -0.133 0.000 1.097 55 I CA 1.679 62.963 61.300 -0.028 0.000 1.828 55 I CB -0.735 37.266 38.000 0.002 0.000 1.148 55 I HN -0.157 7.973 8.210 -0.012 0.073 0.428 56 K N 6.064 126.340 120.400 -0.207 0.000 2.565 56 K HA 0.388 4.392 4.320 -0.527 0.000 0.251 56 K C -2.021 174.238 176.600 -0.569 0.000 0.956 56 K CA -1.397 54.644 56.287 -0.410 0.000 0.809 56 K CB 2.748 35.098 32.500 -0.251 0.000 1.267 56 K HN -0.127 8.028 8.250 -0.158 0.000 0.438 57 H N 2.467 121.298 119.070 -0.399 0.000 3.039 57 H HA 0.620 4.930 4.556 -0.595 -0.111 0.234 57 H C -0.367 174.767 175.328 -0.322 0.000 1.570 57 H CA -1.070 54.734 56.048 -0.407 0.000 1.674 57 H CB 1.831 31.489 29.762 -0.173 0.000 1.538 57 H HN 0.357 8.080 8.280 -0.929 0.000 0.963 58 C N -3.263 116.055 119.300 0.030 0.000 3.321 58 C HA 0.213 4.661 4.460 -0.020 0.000 0.329 58 C C -1.985 173.047 174.990 0.069 0.000 1.394 58 C CA -1.931 57.108 59.018 0.035 0.000 1.291 58 C CB 2.618 30.432 27.740 0.123 0.000 1.606 58 C HN -0.013 8.288 8.230 0.118 0.000 0.463 59 R N 2.255 122.786 120.500 0.052 0.000 2.467 59 R HA 0.362 4.897 4.340 0.093 -0.140 0.299 59 R C -1.432 174.922 176.300 0.090 0.000 1.120 59 R CA -0.852 55.291 56.100 0.072 0.000 0.940 59 R CB 1.098 31.424 30.300 0.044 0.000 1.161 59 R HN 0.270 8.554 8.270 0.022 0.000 0.506 60 V N 4.430 124.430 119.914 0.142 0.000 2.649 60 V HA -0.080 4.113 4.120 0.122 0.000 0.292 60 V C -0.370 175.841 176.094 0.194 0.000 1.055 60 V CA -1.017 61.381 62.300 0.163 0.000 1.023 60 V CB 0.647 32.581 31.823 0.185 0.000 0.992 60 V HN 0.107 8.307 8.190 0.169 0.091 0.480 61 Q N 3.979 123.874 119.800 0.158 0.000 2.252 61 Q HA 0.390 4.813 4.340 0.139 0.000 0.256 61 Q C -0.975 175.131 176.000 0.177 0.000 1.020 61 Q CA -1.755 54.135 55.803 0.145 0.000 0.913 61 Q CB 2.795 31.588 28.738 0.092 0.000 1.286 61 Q HN -0.131 8.221 8.270 0.136 0.000 0.480 62 Q N -1.118 118.773 119.800 0.151 0.000 2.353 62 Q HA 0.088 4.510 4.340 0.136 0.000 0.275 62 Q C -1.833 174.223 176.000 0.093 0.000 1.029 62 Q CA -0.117 55.777 55.803 0.152 0.000 0.848 62 Q CB 2.890 31.784 28.738 0.260 0.000 1.390 62 Q HN 0.271 8.609 8.270 0.113 0.000 0.401 63 E N 4.559 124.802 120.200 0.072 0.000 2.568 63 E HA 0.356 4.731 4.350 0.041 0.000 0.242 63 E C 0.110 176.733 176.600 0.039 0.000 0.945 63 E CA -1.484 54.944 56.400 0.046 0.000 0.918 63 E CB 1.865 31.585 29.700 0.034 0.000 1.386 63 E HN 0.009 8.413 8.360 0.075 0.000 0.426 64 G N -2.105 106.710 108.800 0.025 0.000 2.920 64 G HA2 -0.052 3.921 3.960 0.022 0.000 0.208 64 G HA3 -0.052 3.916 3.960 0.014 0.000 0.208 64 G C -0.513 174.396 174.900 0.015 0.000 1.159 64 G CA 0.806 45.918 45.100 0.019 0.000 0.784 64 G HN 0.378 8.680 8.290 0.021 0.000 0.535 65 Q N -1.550 118.260 119.800 0.015 0.000 2.642 65 Q HA 0.095 4.438 4.340 0.005 0.000 0.202 65 Q C -1.045 174.960 176.000 0.009 0.000 0.845 65 Q CA 0.354 56.161 55.803 0.007 0.000 0.873 65 Q CB 0.851 29.588 28.738 -0.001 0.000 1.190 65 Q HN -0.208 7.995 8.270 0.020 0.079 0.642 66 T N -1.859 112.701 114.554 0.010 0.000 2.887 66 T HA 0.185 4.879 4.350 0.017 -0.334 0.292 66 T C -2.365 172.360 174.700 0.042 0.000 1.087 66 T CA -1.253 60.854 62.100 0.012 0.000 1.009 66 T CB 2.027 70.879 68.868 -0.027 0.000 1.203 66 T HN -0.499 7.747 8.240 0.011 0.000 0.518 67 V N 0.425 120.378 119.914 0.065 0.000 3.134 67 V HA 0.547 4.744 4.120 0.100 -0.017 0.313 67 V C -1.908 174.252 176.094 0.110 0.000 1.069 67 V CA -2.144 60.215 62.300 0.098 0.000 1.048 67 V CB 2.379 34.265 31.823 0.105 0.000 1.119 67 V HN 0.108 8.442 8.190 0.064 -0.106 0.461 68 M N 3.011 122.687 119.600 0.126 0.000 2.060 68 M HA 0.358 5.084 4.480 0.145 -0.159 0.275 68 M C -1.192 175.201 176.300 0.155 0.000 0.919 68 M CA -0.879 54.500 55.300 0.133 0.000 0.970 68 M CB 1.029 33.687 32.600 0.096 0.000 1.670 68 M HN -0.156 8.213 8.290 0.131 0.000 0.440 69 L N 5.542 126.889 121.223 0.206 0.000 2.240 69 L HA 0.061 4.490 4.340 0.149 0.000 0.211 69 L C -0.780 176.178 176.870 0.147 0.000 1.106 69 L CA 1.566 56.517 54.840 0.186 0.000 0.793 69 L CB 0.804 43.013 42.059 0.251 0.000 0.927 69 L HN 0.022 8.407 8.230 0.258 0.000 0.446 70 G N -2.133 106.778 108.800 0.185 0.000 2.718 70 G HA2 -0.113 3.900 3.960 0.088 0.000 0.123 70 G HA3 -0.113 3.918 3.960 0.118 0.000 0.123 70 G C -1.075 173.925 174.900 0.167 0.000 1.042 70 G CA 0.715 45.898 45.100 0.138 0.000 1.397 70 G HN -0.798 7.608 8.290 0.228 0.021 0.611 71 N N 1.260 120.100 118.700 0.233 0.000 2.295 71 N HA 0.075 4.895 4.740 0.133 0.000 0.221 71 N C -1.352 174.269 175.510 0.185 0.000 1.129 71 N CA -0.175 52.989 53.050 0.189 0.000 0.836 71 N CB 0.476 39.083 38.487 0.200 0.000 1.040 71 N HN 0.080 8.647 8.380 0.312 0.000 0.494 72 S N -0.721 115.120 115.700 0.236 0.000 2.533 72 S HA 0.060 4.567 4.470 0.062 0.000 0.271 72 S C -1.926 172.790 174.600 0.193 0.000 1.143 72 S CA -0.152 58.154 58.200 0.178 0.000 0.891 72 S CB 1.310 64.646 63.200 0.227 0.000 1.105 72 S HN -0.611 7.772 8.310 0.279 0.095 0.468 73 E N 6.013 126.243 120.200 0.049 0.000 2.156 73 E HA 0.387 4.976 4.350 0.111 -0.171 0.279 73 E C -1.002 175.551 176.600 -0.078 0.000 0.965 73 E CA -0.805 55.607 56.400 0.020 0.000 0.789 73 E CB 1.321 30.983 29.700 -0.065 0.000 1.098 73 E HN 0.241 8.569 8.360 -0.053 0.000 0.397 74 F N 3.593 123.585 119.950 0.070 0.000 3.167 74 F HA 0.147 4.692 4.527 0.031 0.000 0.389 74 F C -0.219 175.620 175.800 0.065 0.000 1.233 74 F CA -0.470 57.573 58.000 0.071 0.000 1.238 74 F CB 2.206 41.300 39.000 0.157 0.000 1.971 74 F HN -0.237 8.205 8.300 0.237 0.000 0.651 75 D N 1.285 121.775 120.400 0.151 0.000 2.292 75 D HA -0.298 4.460 4.640 0.092 -0.063 0.205 75 D C -0.346 176.043 176.300 0.148 0.000 0.994 75 D CA 2.144 56.214 54.000 0.116 0.000 0.897 75 D CB 0.441 41.283 40.800 0.071 0.000 0.907 75 D HN 0.098 8.489 8.370 0.035 0.000 0.467 76 S N -4.188 111.660 115.700 0.247 0.000 2.499 76 S HA -0.021 4.564 4.470 0.192 0.000 0.275 76 S C 0.254 174.943 174.600 0.149 0.000 1.257 76 S CA -0.586 57.742 58.200 0.215 0.000 1.050 76 S CB 0.921 64.274 63.200 0.254 0.000 0.937 76 S HN -0.663 7.803 8.310 0.360 0.060 0.490 77 L N 5.295 126.561 121.223 0.073 0.000 2.156 77 L HA -0.126 4.202 4.340 -0.020 0.000 0.208 77 L C 1.300 178.283 176.870 0.189 0.000 1.095 77 L CA 2.942 57.795 54.840 0.022 0.000 0.770 77 L CB 0.171 42.147 42.059 -0.138 0.000 0.914 77 L HN 0.718 8.991 8.230 0.072 0.000 0.439 78 V N -2.262 117.778 119.914 0.211 0.000 2.725 78 V HA -0.294 4.054 4.120 0.380 0.000 0.247 78 V C 0.906 177.024 176.094 0.040 0.000 1.058 78 V CA 2.478 64.917 62.300 0.230 0.000 1.080 78 V CB -0.445 31.515 31.823 0.229 0.000 0.713 78 V HN -0.196 8.083 8.190 0.173 0.015 0.465 79 D N -0.369 120.046 120.400 0.024 0.000 2.224 79 D HA -0.192 4.359 4.640 -0.148 0.000 0.205 79 D C 2.072 178.187 176.300 -0.309 0.000 0.965 79 D CA 2.835 56.755 54.000 -0.133 0.000 0.852 79 D CB -0.175 40.606 40.800 -0.031 0.000 0.947 79 D HN -0.211 8.215 8.370 0.093 0.000 0.494 80 L N -0.905 120.264 121.223 -0.090 0.000 1.994 80 L HA -0.342 4.058 4.340 0.100 0.000 0.208 80 L C 1.473 178.218 176.870 -0.207 0.000 1.071 80 L CA 3.234 58.079 54.840 0.008 0.000 0.745 80 L CB 0.197 42.352 42.059 0.162 0.000 0.892 80 L HN -0.422 7.805 8.230 0.039 0.027 0.431 81 I N -3.730 116.742 120.570 -0.163 0.000 3.578 81 I HA -0.270 3.719 4.170 -0.303 0.000 0.295 81 I C 1.307 177.203 176.117 -0.368 0.000 1.280 81 I CA 1.033 62.168 61.300 -0.276 0.000 1.347 81 I CB -0.004 37.871 38.000 -0.208 0.000 1.051 81 I HN -0.676 7.504 8.210 -0.049 0.000 0.460 82 S N 2.004 117.516 115.700 -0.314 0.000 2.338 82 S HA -0.336 3.984 4.470 -0.251 0.000 0.218 82 S C 1.896 176.343 174.600 -0.255 0.000 1.032 82 S CA 3.961 62.007 58.200 -0.256 0.000 0.999 82 S CB -0.151 62.940 63.200 -0.181 0.000 0.905 82 S HN -0.342 7.696 8.310 -0.262 0.114 0.439 83 Y N -1.632 118.475 120.300 -0.321 0.000 2.286 83 Y HA -0.209 4.209 4.550 -0.220 0.000 0.293 83 Y C 1.663 177.451 175.900 -0.188 0.000 1.124 83 Y CA 1.780 59.703 58.100 -0.294 0.000 1.178 83 Y CB -0.448 37.751 38.460 -0.435 0.000 1.010 83 Y HN -0.665 7.455 8.280 -0.268 0.000 0.536 84 Y N -2.037 117.375 120.300 -1.480 0.000 2.571 84 Y HA -0.211 4.009 4.550 -0.551 0.000 0.294 84 Y C 0.994 176.619 175.900 -0.459 0.000 1.141 84 Y CA 1.777 59.333 58.100 -0.906 0.000 1.308 84 Y CB -0.599 37.281 38.460 -0.967 0.000 1.002 84 Y HN -0.813 6.311 8.280 -1.927 0.000 0.551 85 E N -2.841 117.191 120.200 -0.281 0.000 2.110 85 E HA -0.295 3.827 4.350 -0.379 0.000 0.193 85 E C 0.633 177.133 176.600 -0.167 0.000 0.988 85 E CA 2.589 58.815 56.400 -0.289 0.000 0.804 85 E CB 0.156 29.665 29.700 -0.318 0.000 0.745 85 E HN -0.313 7.584 8.360 -0.363 0.245 0.458 86 K N -6.682 113.674 120.400 -0.074 0.000 2.211 86 K HA -0.070 4.225 4.320 -0.041 0.000 0.201 86 K C 0.466 177.110 176.600 0.074 0.000 1.052 86 K CA 1.065 57.350 56.287 -0.002 0.000 0.973 86 K CB 0.706 33.226 32.500 0.034 0.000 0.766 86 K HN -0.896 7.296 8.250 -0.082 0.009 0.466 87 H N 1.306 120.377 119.070 0.002 0.000 2.544 87 H HA 0.244 4.837 4.556 0.063 0.000 0.365 87 H C -2.084 173.317 175.328 0.122 0.000 1.268 87 H CA -1.313 54.793 56.048 0.096 0.000 1.400 87 H CB 1.296 31.149 29.762 0.152 0.000 1.538 87 H HN -0.710 7.612 8.280 0.197 0.075 0.597 88 P HA 0.058 4.580 4.420 -0.045 -0.129 0.281 88 P C -1.312 175.997 177.300 0.015 0.000 1.252 88 P CA -0.122 63.001 63.100 0.037 0.000 0.778 88 P CB 0.806 32.508 31.700 0.003 0.000 0.895 89 L N 2.503 123.600 121.223 -0.210 0.000 2.046 89 L HA -0.043 3.688 4.340 -1.016 0.000 0.203 89 L C 0.796 177.567 176.870 -0.165 0.000 1.111 89 L CA 1.627 56.181 54.840 -0.477 0.000 0.769 89 L CB -0.619 41.153 42.059 -0.477 0.000 0.914 89 L HN -0.043 8.071 8.230 -0.194 0.000 0.448 90 Y N -1.357 118.820 120.300 -0.204 0.000 2.780 90 Y HA -0.021 4.498 4.550 -0.052 0.000 0.449 90 Y C 1.466 177.337 175.900 -0.048 0.000 1.395 90 Y CA -0.406 57.648 58.100 -0.076 0.000 1.864 90 Y CB 0.724 39.182 38.460 -0.003 0.000 1.728 90 Y HN -0.536 7.719 8.280 -0.043 0.000 0.686 91 R N -0.497 119.972 120.500 -0.053 0.000 2.328 91 R HA -0.030 4.296 4.340 -0.024 0.000 0.200 91 R C -0.728 175.503 176.300 -0.116 0.000 0.983 91 R CA 0.827 56.840 56.100 -0.145 0.000 1.062 91 R CB -0.913 29.185 30.300 -0.337 0.000 0.956 91 R HN 0.295 8.174 8.270 -0.652 0.000 0.479 92 K N -5.557 114.791 120.400 -0.086 0.000 2.803 92 K HA -0.073 4.200 4.320 -0.078 0.000 0.166 92 K C -0.508 176.033 176.600 -0.098 0.000 1.975 92 K CA -0.046 56.188 56.287 -0.088 0.000 1.390 92 K CB -0.560 31.880 32.500 -0.100 0.000 2.217 92 K HN -0.514 7.614 8.250 -0.041 0.097 0.591 93 M N 2.722 122.255 119.600 -0.112 0.000 2.233 93 M HA -0.158 4.199 4.480 -0.204 0.000 0.307 93 M C 0.135 176.305 176.300 -0.216 0.000 1.026 93 M CA 0.781 55.947 55.300 -0.223 0.000 1.109 93 M CB 0.604 32.930 32.600 -0.457 0.000 1.463 93 M HN -0.391 7.859 8.290 -0.066 0.000 0.436 94 K N 0.415 120.676 120.400 -0.232 0.000 2.637 94 K HA 0.141 4.345 4.320 -0.192 0.000 0.184 94 K C -1.318 175.133 176.600 -0.249 0.000 1.200 94 K CA -0.152 56.019 56.287 -0.193 0.000 1.122 94 K CB 0.655 33.086 32.500 -0.115 0.000 0.926 94 K HN 0.233 8.340 8.250 -0.240 0.000 0.535 95 L N -3.873 117.158 121.223 -0.320 0.000 3.970 95 L HA -0.358 3.772 4.340 -0.350 0.000 0.425 95 L C -0.381 176.283 176.870 -0.345 0.000 1.162 95 L CA 1.598 56.120 54.840 -0.531 0.000 0.968 95 L CB -1.771 39.753 42.059 -0.892 0.000 1.896 95 L HN -0.221 7.807 8.230 -0.337 0.000 1.006 96 R N -2.740 117.751 120.500 -0.015 0.000 2.317 96 R HA -0.065 4.289 4.340 0.023 0.000 0.208 96 R C -0.690 175.846 176.300 0.393 0.000 0.914 96 R CA 0.446 56.620 56.100 0.123 0.000 1.060 96 R CB 0.485 30.851 30.300 0.110 0.000 1.015 96 R HN -0.195 8.033 8.270 -0.014 0.034 0.498 97 Y N 0.782 121.240 120.300 0.263 0.000 2.915 97 Y HA 0.374 5.010 4.550 0.143 0.000 0.350 97 Y C -2.052 173.990 175.900 0.237 0.000 1.061 97 Y CA -3.332 54.903 58.100 0.225 0.000 1.179 97 Y CB 0.101 38.647 38.460 0.143 0.000 1.180 97 Y HN -0.406 8.152 8.280 0.585 0.074 0.605 98 P HA 0.135 3.806 4.420 -1.248 0.000 0.255 98 P C -1.423 175.733 177.300 -0.241 0.000 1.427 98 P CA 0.026 63.001 63.100 -0.208 0.000 0.863 98 P CB -0.085 31.733 31.700 0.195 0.000 1.444 99 I N -3.008 117.452 120.570 -0.183 0.000 3.099 99 I HA -0.025 4.070 4.170 -0.125 0.000 0.308 99 I C -2.239 173.828 176.117 -0.084 0.000 1.405 99 I CA -1.222 59.993 61.300 -0.142 0.000 0.953 99 I CB 3.822 41.734 38.000 -0.147 0.000 1.324 99 I HN -0.731 7.270 8.210 -0.136 0.127 0.495 100 N N 0.334 119.011 118.700 -0.037 0.000 2.508 100 N HA 0.150 5.103 4.740 0.100 -0.153 0.285 100 N C -0.432 175.088 175.510 0.017 0.000 1.144 100 N CA -1.073 51.996 53.050 0.032 0.000 0.978 100 N CB 1.301 39.807 38.487 0.033 0.000 1.180 100 N HN 0.044 8.397 8.380 -0.046 0.000 0.484 101 E N 1.645 121.895 120.200 0.084 0.000 2.491 101 E HA -0.307 4.068 4.350 0.041 0.000 0.250 101 E C -0.580 176.036 176.600 0.028 0.000 1.061 101 E CA 1.861 58.303 56.400 0.070 0.000 0.942 101 E CB -0.024 29.747 29.700 0.119 0.000 0.957 101 E HN 0.602 9.047 8.360 0.141 0.000 0.480 102 E N 5.914 126.114 120.200 -0.000 0.000 2.067 102 E HA 0.058 4.413 4.350 0.008 0.000 0.219 102 E C -0.301 176.292 176.600 -0.012 0.000 1.054 102 E CA 0.352 56.751 56.400 -0.002 0.000 1.472 102 E CB 1.266 30.962 29.700 -0.007 0.000 3.768 102 E HN 0.216 8.564 8.360 -0.019 0.000 1.006 103 N N -1.817 116.866 118.700 -0.028 0.000 2.498 103 N HA 0.040 4.769 4.740 -0.018 0.000 0.272 103 N C -0.766 174.716 175.510 -0.046 0.000 1.534 103 N CA 1.296 54.329 53.050 -0.028 0.000 0.873 103 N CB 0.802 39.274 38.487 -0.025 0.000 1.415 103 N HN 0.220 8.574 8.380 -0.043 0.000 0.496 104 S N -1.869 113.792 115.700 -0.065 0.000 2.573 104 S HA 0.210 4.626 4.470 -0.090 0.000 0.244 104 S C 0.154 174.720 174.600 -0.057 0.000 0.984 104 S CA 0.188 58.329 58.200 -0.098 0.000 1.001 104 S CB 0.368 63.442 63.200 -0.210 0.000 0.788 104 S HN -0.062 8.214 8.310 -0.056 0.000 0.456 105 S N 0.000 115.684 115.700 -0.027 0.000 2.498 105 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 105 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 105 S CB 0.000 63.203 63.200 0.005 0.000 0.593 105 S HN 0.000 8.203 8.310 -0.026 0.092 0.517