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 1sxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYARPGGES IKDTNLYVTN LPRTITDDQL DTIFGKYGSI VQKNILRDKL DATA SEQUENCE TGRPRGVAFV RYNKREEAQE AISALNNVIP EGGSQPLSVR LAEEHGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.376 4.480 -0.174 0.000 0.227 1 M C 0.000 176.043 176.300 -0.429 0.000 1.140 1 M CA 0.000 55.151 55.300 -0.249 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 2 S N 0.682 116.056 115.700 -0.543 0.000 2.653 2 S HA 0.150 4.315 4.470 -0.509 0.000 0.268 2 S C -1.000 173.379 174.600 -0.369 0.000 1.153 2 S CA -0.257 57.668 58.200 -0.458 0.000 1.036 2 S CB 0.873 63.955 63.200 -0.197 0.000 1.103 2 S HN -0.404 7.639 8.310 -0.445 0.000 0.466 3 Y N 4.650 124.943 120.300 -0.012 0.000 2.717 3 Y HA 0.065 4.606 4.550 -0.016 0.000 0.329 3 Y C -0.165 175.725 175.900 -0.017 0.000 1.017 3 Y CA -1.395 56.697 58.100 -0.014 0.000 1.275 3 Y CB -1.696 36.757 38.460 -0.011 0.000 1.109 3 Y HN 0.177 8.117 8.280 -0.566 0.000 0.511 4 A N 4.555 127.429 122.820 0.090 0.000 3.277 4 A HA -0.290 4.036 4.320 0.010 0.000 0.654 4 A C -1.247 176.345 177.584 0.013 0.000 0.495 4 A CA 0.496 52.555 52.037 0.035 0.000 0.233 4 A CB 0.165 19.191 19.000 0.042 0.000 3.774 4 A HN 0.153 8.352 8.150 0.081 0.000 0.535 5 R N 0.185 120.683 120.500 -0.003 0.000 1.963 5 R HA 0.250 4.590 4.340 0.000 0.000 0.144 5 R C -1.783 174.527 176.300 0.016 0.000 2.032 5 R CA -0.258 55.842 56.100 -0.000 0.000 1.626 5 R CB -1.094 29.199 30.300 -0.013 0.000 1.334 5 R HN 0.178 8.440 8.270 -0.013 0.000 0.480 6 P HA -0.030 4.427 4.420 0.062 0.000 0.268 6 P C -0.252 177.064 177.300 0.026 0.000 1.189 6 P CA 0.089 63.208 63.100 0.031 0.000 0.771 6 P CB 0.091 31.798 31.700 0.012 0.000 0.822 7 G N -0.681 108.142 108.800 0.038 0.000 3.157 7 G HA2 0.113 4.087 3.960 0.024 0.000 0.206 7 G HA3 0.113 4.092 3.960 0.033 0.000 0.206 7 G C -2.230 172.685 174.900 0.025 0.000 1.903 7 G CA -0.135 44.982 45.100 0.029 0.000 0.771 7 G HN 0.145 8.468 8.290 0.054 0.000 0.750 8 G N -4.026 104.790 108.800 0.027 0.000 2.759 8 G HA2 0.220 4.312 3.960 0.031 0.000 0.297 8 G HA3 0.220 4.193 3.960 0.022 0.000 0.297 8 G C -2.549 172.367 174.900 0.027 0.000 1.434 8 G CA -0.033 45.083 45.100 0.027 0.000 0.980 8 G HN -0.239 8.067 8.290 0.028 0.000 0.531 9 E N -0.368 119.850 120.200 0.030 0.000 2.720 9 E HA 0.088 4.450 4.350 0.020 0.000 0.298 9 E C -1.650 174.967 176.600 0.029 0.000 1.150 9 E CA -0.109 56.306 56.400 0.025 0.000 0.921 9 E CB 3.102 32.814 29.700 0.020 0.000 1.164 9 E HN 0.076 8.457 8.360 0.035 0.000 0.447 10 S N 1.856 117.570 115.700 0.023 0.000 2.527 10 S HA -0.203 4.283 4.470 0.027 0.000 0.274 10 S C 0.734 175.349 174.600 0.026 0.000 1.349 10 S CA 1.415 59.629 58.200 0.023 0.000 1.011 10 S CB 0.485 63.695 63.200 0.016 0.000 0.837 10 S HN 0.254 8.575 8.310 0.019 0.000 0.524 11 I N 2.528 123.113 120.570 0.025 0.000 3.197 11 I HA -0.283 4.009 4.170 0.033 -0.102 0.293 11 I C -0.888 175.240 176.117 0.019 0.000 1.227 11 I CA 1.607 62.921 61.300 0.023 0.000 1.369 11 I CB -0.965 37.042 38.000 0.013 0.000 1.441 11 I HN 0.567 8.791 8.210 0.024 0.000 0.539 12 K N 7.385 127.801 120.400 0.027 0.000 2.830 12 K HA 0.139 4.467 4.320 0.013 0.000 0.250 12 K C -1.508 175.112 176.600 0.033 0.000 1.395 12 K CA -0.500 55.800 56.287 0.022 0.000 0.886 12 K CB 2.204 34.714 32.500 0.018 0.000 1.889 12 K HN 0.310 8.584 8.250 0.038 0.000 0.368 13 D N -2.530 117.907 120.400 0.061 0.000 2.312 13 D HA 0.217 4.897 4.640 0.067 0.000 0.229 13 D C -1.844 174.567 176.300 0.185 0.000 1.337 13 D CA 0.697 54.758 54.000 0.102 0.000 0.964 13 D CB 1.613 42.480 40.800 0.112 0.000 1.456 13 D HN 0.028 8.437 8.370 0.064 0.000 0.547 14 T N 4.429 119.073 114.554 0.149 0.000 4.003 14 T HA 0.273 4.757 4.350 0.223 0.000 0.239 14 T C -0.605 174.197 174.700 0.170 0.000 0.992 14 T CA -0.846 61.359 62.100 0.176 0.000 1.317 14 T CB 0.323 69.280 68.868 0.149 0.000 0.940 14 T HN 0.040 8.342 8.240 0.104 0.000 0.593 15 N N 2.226 121.016 118.700 0.149 0.000 2.424 15 N HA 0.470 5.419 4.740 0.190 -0.095 0.257 15 N C -1.274 174.483 175.510 0.412 0.000 1.250 15 N CA 0.387 53.543 53.050 0.177 0.000 0.946 15 N CB 1.129 39.493 38.487 -0.205 0.000 1.175 15 N HN -0.341 8.114 8.380 0.124 0.000 0.477 16 L N -5.706 115.830 121.223 0.522 0.000 2.381 16 L HA 0.547 5.123 4.340 0.280 -0.068 0.268 16 L C -2.067 174.914 176.870 0.185 0.000 0.997 16 L CA -1.074 53.968 54.840 0.337 0.000 0.818 16 L CB 3.189 45.328 42.059 0.134 0.000 1.310 16 L HN -0.378 8.139 8.230 0.479 0.000 0.416 17 Y N 2.504 122.641 120.300 -0.272 0.000 2.486 17 Y HA -0.014 3.946 4.550 -0.984 0.000 0.348 17 Y C 0.028 175.803 175.900 -0.209 0.000 1.000 17 Y CA 0.696 58.447 58.100 -0.582 0.000 1.253 17 Y CB 0.417 38.504 38.460 -0.622 0.000 1.140 17 Y HN -0.413 7.898 8.280 0.053 0.000 0.526 18 V N 3.618 123.511 119.914 -0.036 0.000 2.427 18 V HA 0.285 4.663 4.120 0.036 -0.237 0.268 18 V C -0.102 176.023 176.094 0.052 0.000 1.046 18 V CA -1.724 60.599 62.300 0.038 0.000 0.970 18 V CB -0.377 31.490 31.823 0.073 0.000 1.001 18 V HN -0.122 7.992 8.190 -0.128 0.000 0.476 19 T N 3.442 118.022 114.554 0.042 0.000 2.902 19 T HA 0.056 4.436 4.350 0.051 0.000 0.280 19 T C 0.442 175.161 174.700 0.032 0.000 0.992 19 T CA -2.144 59.977 62.100 0.036 0.000 1.015 19 T CB 1.684 70.558 68.868 0.010 0.000 1.044 19 T HN -0.173 8.136 8.240 0.030 -0.052 0.520 20 N N 1.064 119.780 118.700 0.028 0.000 2.501 20 N HA -0.428 4.326 4.740 0.023 0.000 0.291 20 N C -2.452 173.080 175.510 0.036 0.000 1.304 20 N CA 1.573 54.639 53.050 0.026 0.000 0.686 20 N CB -0.487 38.011 38.487 0.019 0.000 0.924 20 N HN 0.148 8.543 8.380 0.025 0.000 0.533 21 L N 3.075 124.321 121.223 0.039 0.000 2.666 21 L HA 0.379 4.746 4.340 0.045 0.000 0.258 21 L C -2.963 173.931 176.870 0.040 0.000 0.991 21 L CA -2.843 52.025 54.840 0.046 0.000 0.916 21 L CB 2.977 45.072 42.059 0.059 0.000 1.199 21 L HN -0.066 8.185 8.230 0.036 0.000 0.439 22 P HA 0.155 4.591 4.420 0.026 0.000 0.273 22 P C -0.302 177.014 177.300 0.028 0.000 1.250 22 P CA -0.951 62.166 63.100 0.027 0.000 0.793 22 P CB 0.901 32.614 31.700 0.022 0.000 1.011 23 R N 0.295 120.808 120.500 0.023 0.000 3.732 23 R HA 0.018 4.371 4.340 0.023 0.000 0.258 23 R C -0.015 176.294 176.300 0.015 0.000 1.661 23 R CA -0.085 56.027 56.100 0.020 0.000 1.424 23 R CB -1.468 28.843 30.300 0.017 0.000 1.308 23 R HN 0.298 8.580 8.270 0.021 0.000 0.634 24 T N 0.525 115.089 114.554 0.016 0.000 3.088 24 T HA -0.137 4.219 4.350 0.009 0.000 0.259 24 T C -0.352 174.353 174.700 0.008 0.000 1.122 24 T CA 0.645 62.752 62.100 0.012 0.000 1.095 24 T CB 0.351 69.228 68.868 0.014 0.000 0.930 24 T HN -0.229 7.918 8.240 0.020 0.106 0.508 25 I N -3.260 117.315 120.570 0.008 0.000 3.445 25 I HA 0.636 4.857 4.170 -0.007 -0.055 0.303 25 I C -1.684 174.429 176.117 -0.007 0.000 1.129 25 I CA -3.042 58.257 61.300 -0.002 0.000 0.989 25 I CB 2.913 40.911 38.000 -0.003 0.000 1.314 25 I HN -0.807 7.359 8.210 0.014 0.053 0.488 26 T N -1.987 112.555 114.554 -0.021 0.000 2.918 26 T HA 0.383 4.727 4.350 -0.012 0.000 0.286 26 T C 0.772 175.453 174.700 -0.032 0.000 1.026 26 T CA -1.696 60.390 62.100 -0.023 0.000 1.031 26 T CB 3.628 72.478 68.868 -0.029 0.000 1.046 26 T HN 0.096 8.596 8.240 -0.031 -0.279 0.479 27 D N 2.089 122.477 120.400 -0.021 0.000 2.104 27 D HA -0.391 4.246 4.640 -0.005 0.000 0.194 27 D C 0.843 177.109 176.300 -0.056 0.000 0.994 27 D CA 3.946 57.934 54.000 -0.021 0.000 0.830 27 D CB -0.784 40.011 40.800 -0.008 0.000 0.959 27 D HN 0.408 8.770 8.370 -0.014 0.000 0.452 28 D N -1.487 118.877 120.400 -0.060 0.000 2.310 28 D HA -0.169 4.420 4.640 -0.084 0.000 0.212 28 D C 1.894 178.118 176.300 -0.127 0.000 0.965 28 D CA 2.135 56.085 54.000 -0.083 0.000 0.879 28 D CB -0.175 40.588 40.800 -0.062 0.000 0.921 28 D HN 0.039 8.383 8.370 -0.044 0.000 0.510 29 Q N 0.364 120.091 119.800 -0.122 0.000 2.049 29 Q HA -0.279 3.977 4.340 -0.140 0.000 0.198 29 Q C 2.093 177.925 176.000 -0.280 0.000 0.971 29 Q CA 2.943 58.655 55.803 -0.152 0.000 0.833 29 Q CB 0.033 28.713 28.738 -0.098 0.000 0.896 29 Q HN -0.487 7.544 8.270 -0.089 0.185 0.434 30 L N -2.049 118.988 121.223 -0.309 0.000 2.197 30 L HA -0.398 3.619 4.340 -0.539 0.000 0.215 30 L C 1.482 177.494 176.870 -1.431 0.000 1.095 30 L CA 3.752 58.197 54.840 -0.659 0.000 0.764 30 L CB -0.321 41.577 42.059 -0.268 0.000 0.897 30 L HN -0.418 7.702 8.230 -0.184 0.000 0.436 31 D N -3.766 116.188 120.400 -0.743 0.000 2.084 31 D HA -0.357 3.943 4.640 -0.565 0.000 0.194 31 D C 1.860 177.888 176.300 -0.453 0.000 0.990 31 D CA 3.609 57.280 54.000 -0.549 0.000 0.826 31 D CB -0.056 40.609 40.800 -0.225 0.000 0.971 31 D HN -0.576 7.382 8.370 -0.436 0.150 0.453 32 T N 1.086 115.446 114.554 -0.324 0.000 2.699 32 T HA -0.352 3.910 4.350 -0.148 0.000 0.268 32 T C 2.038 176.624 174.700 -0.190 0.000 1.036 32 T CA 3.857 65.837 62.100 -0.199 0.000 1.147 32 T CB -0.222 68.561 68.868 -0.142 0.000 0.862 32 T HN -0.414 7.571 8.240 -0.299 0.075 0.446 33 I N -1.377 119.026 120.570 -0.278 0.000 2.264 33 I HA -0.404 3.768 4.170 0.003 0.000 0.248 33 I C 1.497 177.722 176.117 0.179 0.000 1.111 33 I CA 3.376 64.633 61.300 -0.071 0.000 1.382 33 I CB -0.017 37.952 38.000 -0.052 0.000 1.060 33 I HN -0.571 7.398 8.210 -0.400 0.001 0.418 34 F N -1.527 118.440 119.950 0.029 0.000 2.090 34 F HA -0.051 4.524 4.527 0.079 0.000 0.281 34 F C 1.400 176.975 175.800 -0.374 0.000 1.157 34 F CA -1.327 56.634 58.000 -0.065 0.000 1.130 34 F CB -0.494 38.553 39.000 0.077 0.000 1.034 34 F HN -0.796 6.986 8.300 -0.665 0.119 0.491 35 G N 0.153 108.915 108.800 -0.064 0.000 2.158 35 G HA2 -0.343 3.551 3.960 -0.109 0.000 0.257 35 G HA3 -0.343 3.552 3.960 -0.109 0.000 0.257 35 G C -1.229 173.519 174.900 -0.254 0.000 0.811 35 G CA 1.104 46.119 45.100 -0.143 0.000 1.178 35 G HN -0.094 8.227 8.290 0.052 0.000 0.389 36 K N 0.817 120.954 120.400 -0.438 0.000 2.469 36 K HA -0.059 4.146 4.320 -0.193 0.000 0.143 36 K C -0.743 175.679 176.600 -0.298 0.000 2.062 36 K CA 0.668 56.713 56.287 -0.404 0.000 1.292 36 K CB 0.514 32.722 32.500 -0.487 0.000 2.267 36 K HN -0.163 7.809 8.250 -0.464 0.000 0.535 37 Y N -0.706 119.664 120.300 0.116 0.000 2.254 37 Y HA -0.007 4.593 4.550 0.084 0.000 0.274 37 Y C 0.542 176.497 175.900 0.093 0.000 1.093 37 Y CA -0.020 58.146 58.100 0.111 0.000 1.105 37 Y CB -0.145 38.416 38.460 0.167 0.000 1.041 37 Y HN -0.063 7.348 8.280 -1.449 0.000 0.489 38 G N -2.844 106.114 108.800 0.264 0.000 3.075 38 G HA2 0.268 4.285 3.960 0.095 0.000 0.253 38 G HA3 0.268 4.374 3.960 0.120 -0.074 0.253 38 G C -0.997 173.920 174.900 0.028 0.000 1.353 38 G CA -1.554 43.616 45.100 0.117 0.000 1.051 38 G HN -0.455 8.088 8.290 0.422 0.000 0.553 39 S N 0.197 115.895 115.700 -0.004 0.000 2.537 39 S HA 0.099 4.559 4.470 -0.016 0.000 0.246 39 S C -0.408 174.167 174.600 -0.043 0.000 1.036 39 S CA -0.929 57.259 58.200 -0.020 0.000 1.041 39 S CB -0.180 63.010 63.200 -0.018 0.000 0.799 39 S HN 0.117 8.427 8.310 -0.001 0.000 0.456 40 I N -1.968 118.548 120.570 -0.091 0.000 3.008 40 I HA -0.290 3.686 4.170 -0.325 0.000 0.126 40 I C -0.073 175.985 176.117 -0.098 0.000 0.913 40 I CA -0.245 60.963 61.300 -0.154 0.000 2.774 40 I CB -1.327 36.669 38.000 -0.006 0.000 0.791 40 I HN -0.317 7.738 8.210 -0.101 0.095 0.349 41 V N -1.515 118.332 119.914 -0.112 0.000 3.592 41 V HA -0.058 4.026 4.120 -0.061 0.000 0.272 41 V C -0.674 175.368 176.094 -0.087 0.000 1.228 41 V CA 0.468 62.721 62.300 -0.079 0.000 1.173 41 V CB 0.251 32.033 31.823 -0.068 0.000 0.873 41 V HN 0.054 8.159 8.190 -0.141 0.000 0.476 42 Q N -1.056 118.687 119.800 -0.096 0.000 2.765 42 Q HA 0.017 4.311 4.340 -0.076 0.000 0.343 42 Q C -2.069 173.897 176.000 -0.055 0.000 0.744 42 Q CA 0.122 55.869 55.803 -0.094 0.000 0.882 42 Q CB 2.648 31.291 28.738 -0.158 0.000 1.276 42 Q HN -0.877 7.226 8.270 -0.101 0.106 0.508 43 K N -0.423 119.946 120.400 -0.052 0.000 2.399 43 K HA 0.036 4.391 4.320 0.058 0.000 0.362 43 K C -2.095 174.508 176.600 0.005 0.000 1.480 43 K CA 0.264 56.561 56.287 0.016 0.000 1.220 43 K CB 0.041 32.561 32.500 0.033 0.000 1.430 43 K HN 0.313 8.511 8.250 -0.087 0.000 0.456 44 N N 2.796 121.511 118.700 0.025 0.000 3.102 44 N HA 0.577 5.329 4.740 0.020 0.000 0.299 44 N C -2.170 173.379 175.510 0.064 0.000 1.482 44 N CA -1.446 51.623 53.050 0.031 0.000 0.785 44 N CB 4.337 42.833 38.487 0.015 0.000 1.680 44 N HN 0.183 8.592 8.380 0.047 0.000 0.594 45 I N -0.672 119.933 120.570 0.059 0.000 2.686 45 I HA 0.124 4.337 4.170 0.071 0.000 0.295 45 I C -1.789 174.370 176.117 0.071 0.000 1.114 45 I CA -0.555 60.783 61.300 0.064 0.000 1.038 45 I CB 2.364 40.393 38.000 0.049 0.000 1.238 45 I HN 0.110 8.350 8.210 0.049 0.000 0.420 46 L N 5.920 127.192 121.223 0.081 0.000 2.385 46 L HA 0.435 4.825 4.340 0.084 0.000 0.273 46 L C -1.760 175.155 176.870 0.075 0.000 0.990 46 L CA -0.513 54.383 54.840 0.094 0.000 0.821 46 L CB 3.051 45.200 42.059 0.149 0.000 1.279 46 L HN 0.237 8.514 8.230 0.079 0.000 0.412 47 R N 1.642 122.178 120.500 0.059 0.000 2.828 47 R HA 0.219 4.585 4.340 0.044 0.000 0.264 47 R C -1.621 174.702 176.300 0.038 0.000 1.022 47 R CA -1.017 55.109 56.100 0.044 0.000 1.021 47 R CB 1.684 32.004 30.300 0.034 0.000 1.163 47 R HN 0.309 8.614 8.270 0.058 0.000 0.494 48 D N 0.006 120.423 120.400 0.028 0.000 2.613 48 D HA 0.186 4.839 4.640 0.023 0.000 0.312 48 D C -0.310 175.999 176.300 0.015 0.000 1.202 48 D CA -0.202 53.810 54.000 0.021 0.000 0.825 48 D CB 0.166 40.975 40.800 0.015 0.000 1.113 48 D HN 0.194 8.580 8.370 0.026 0.000 0.502 49 K N -0.536 119.873 120.400 0.016 0.000 2.477 49 K HA 0.234 4.560 4.320 0.010 0.000 0.208 49 K C -0.413 176.194 176.600 0.011 0.000 1.117 49 K CA 0.675 56.969 56.287 0.012 0.000 1.039 49 K CB 0.151 32.659 32.500 0.012 0.000 0.937 49 K HN 0.077 8.338 8.250 0.019 0.000 0.570 50 L N -0.946 120.285 121.223 0.013 0.000 3.606 50 L HA 0.255 4.600 4.340 0.010 0.000 0.336 50 L C 0.002 176.879 176.870 0.012 0.000 1.300 50 L CA 0.820 55.667 54.840 0.012 0.000 1.050 50 L CB 0.988 43.055 42.059 0.013 0.000 1.439 50 L HN -0.507 7.732 8.230 0.015 0.000 0.621 51 T N -0.477 114.085 114.554 0.013 0.000 3.236 51 T HA 0.044 4.401 4.350 0.011 0.000 0.265 51 T C 0.642 175.347 174.700 0.008 0.000 0.912 51 T CA 0.232 62.340 62.100 0.013 0.000 0.946 51 T CB 1.008 69.886 68.868 0.018 0.000 1.241 51 T HN -0.188 8.060 8.240 0.012 0.000 0.513 52 G N 2.248 111.052 108.800 0.007 0.000 2.198 52 G HA2 -0.247 4.017 3.960 0.001 0.000 0.257 52 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 52 G C -0.587 174.311 174.900 -0.002 0.000 1.042 52 G CA 0.716 45.816 45.100 0.001 0.000 0.791 52 G HN 0.047 8.343 8.290 0.010 0.000 0.502 53 R N -1.014 119.487 120.500 0.001 0.000 2.098 53 R HA 0.108 4.441 4.340 -0.012 0.000 0.203 53 R C -1.133 175.156 176.300 -0.018 0.000 1.166 53 R CA 0.857 56.954 56.100 -0.005 0.000 1.090 53 R CB 0.068 30.373 30.300 0.007 0.000 0.992 53 R HN -0.083 8.217 8.270 0.008 -0.024 0.477 54 P HA 0.266 4.653 4.420 -0.055 0.000 0.328 54 P C -2.016 175.276 177.300 -0.014 0.000 1.305 54 P CA -0.959 62.133 63.100 -0.014 0.000 0.745 54 P CB 0.937 32.660 31.700 0.037 0.000 1.462 55 R N -2.242 118.252 120.500 -0.010 0.000 2.638 55 R HA 0.030 4.367 4.340 -0.005 0.000 0.261 55 R C -0.632 175.673 176.300 0.009 0.000 1.515 55 R CA -0.185 55.910 56.100 -0.008 0.000 1.623 55 R CB 0.326 30.610 30.300 -0.025 0.000 1.347 55 R HN 0.045 8.313 8.270 -0.004 0.000 0.705 56 G N 3.490 112.303 108.800 0.023 0.000 2.342 56 G HA2 -0.292 3.690 3.960 0.035 0.000 0.267 56 G HA3 -0.292 3.682 3.960 0.023 0.000 0.267 56 G C -2.355 172.570 174.900 0.042 0.000 0.922 56 G CA 0.920 46.038 45.100 0.031 0.000 1.342 56 G HN 0.119 8.424 8.290 0.024 0.000 0.430 57 V N -3.786 116.167 119.914 0.065 0.000 3.000 57 V HA 0.589 4.782 4.120 0.065 -0.034 0.300 57 V C -2.373 173.777 176.094 0.092 0.000 1.251 57 V CA -2.486 59.865 62.300 0.084 0.000 0.972 57 V CB 2.995 34.888 31.823 0.116 0.000 1.065 57 V HN -0.484 7.749 8.190 0.071 0.000 0.431 58 A N 4.132 126.991 122.820 0.064 0.000 2.326 58 A HA 0.619 5.079 4.320 0.064 -0.102 0.303 58 A C -2.467 175.097 177.584 -0.032 0.000 1.164 58 A CA -2.066 50.002 52.037 0.052 0.000 0.929 58 A CB 2.542 21.589 19.000 0.078 0.000 1.363 58 A HN 0.400 8.588 8.150 0.063 0.000 0.498 59 F N -0.861 118.979 119.950 -0.183 0.000 2.577 59 F HA 0.415 4.662 4.527 -0.467 0.000 0.344 59 F C -1.848 173.871 175.800 -0.135 0.000 1.145 59 F CA -2.162 55.628 58.000 -0.350 0.000 0.996 59 F CB 2.664 41.343 39.000 -0.534 0.000 1.248 59 F HN -0.220 8.049 8.300 0.128 0.107 0.447 60 V N 5.989 126.138 119.914 0.393 0.000 3.036 60 V HA 0.074 4.322 4.120 0.214 0.000 0.308 60 V C -1.370 174.799 176.094 0.126 0.000 1.070 60 V CA -1.691 60.758 62.300 0.248 0.000 1.056 60 V CB 2.486 34.467 31.823 0.264 0.000 1.084 60 V HN 0.034 8.464 8.190 0.400 0.000 0.471 61 R N 3.301 123.786 120.500 -0.024 0.000 2.474 61 R HA 0.109 4.351 4.340 -0.164 0.000 0.295 61 R C -1.780 174.337 176.300 -0.305 0.000 0.980 61 R CA -1.104 54.900 56.100 -0.160 0.000 0.934 61 R CB 1.522 31.707 30.300 -0.192 0.000 1.101 61 R HN 0.410 8.678 8.270 -0.003 0.000 0.469 62 Y N 3.234 123.511 120.300 -0.040 0.000 2.713 62 Y HA 0.010 4.553 4.550 -0.012 0.000 0.276 62 Y C -1.493 174.405 175.900 -0.003 0.000 1.047 62 Y CA -0.420 57.667 58.100 -0.022 0.000 1.215 62 Y CB 1.654 40.089 38.460 -0.042 0.000 1.134 62 Y HN 0.234 8.523 8.280 0.014 0.000 0.577 63 N N 1.227 119.962 118.700 0.058 0.000 2.004 63 N HA -0.352 4.489 4.740 0.054 -0.069 0.196 63 N C 0.279 175.844 175.510 0.093 0.000 1.080 63 N CA 1.490 54.575 53.050 0.057 0.000 0.881 63 N CB 0.157 38.655 38.487 0.018 0.000 1.073 63 N HN -0.168 8.198 8.380 -0.023 0.000 0.439 64 K N 1.025 121.474 120.400 0.082 0.000 2.438 64 K HA -0.288 4.412 4.320 0.062 -0.343 0.270 64 K C 1.922 178.580 176.600 0.096 0.000 1.095 64 K CA 1.293 57.629 56.287 0.081 0.000 1.174 64 K CB -0.100 32.448 32.500 0.080 0.000 0.830 64 K HN -0.016 8.272 8.250 0.064 0.000 0.487 65 R N 4.892 125.437 120.500 0.076 0.000 2.113 65 R HA -0.478 3.911 4.340 0.082 0.000 0.244 65 R C 1.938 178.263 176.300 0.042 0.000 1.142 65 R CA 4.099 60.238 56.100 0.066 0.000 0.953 65 R CB -0.435 29.898 30.300 0.055 0.000 0.860 65 R HN 0.522 8.831 8.270 0.065 0.000 0.438 66 E N -1.710 118.513 120.200 0.039 0.000 2.049 66 E HA -0.408 4.015 4.350 -0.002 -0.074 0.198 66 E C 2.555 179.162 176.600 0.012 0.000 1.007 66 E CA 3.359 59.770 56.400 0.018 0.000 0.809 66 E CB -0.639 29.079 29.700 0.030 0.000 0.749 66 E HN 0.193 8.581 8.360 0.045 -0.001 0.450 67 E N -0.559 119.695 120.200 0.089 0.000 2.097 67 E HA -0.260 4.469 4.350 0.156 -0.285 0.196 67 E C 2.083 178.683 176.600 0.001 0.000 1.000 67 E CA 2.990 59.508 56.400 0.198 0.000 0.804 67 E CB -0.437 29.488 29.700 0.375 0.000 0.740 67 E HN -0.629 7.725 8.360 0.103 0.068 0.454 68 A N -2.027 120.793 122.820 0.001 0.000 1.940 68 A HA -0.316 3.639 4.320 -0.608 0.000 0.219 68 A C 2.055 179.371 177.584 -0.446 0.000 1.176 68 A CA 3.143 55.010 52.037 -0.284 0.000 0.631 68 A CB -0.900 18.088 19.000 -0.020 0.000 0.814 68 A HN -0.163 7.971 8.150 0.111 0.083 0.446 69 Q N -1.958 117.689 119.800 -0.255 0.000 2.096 69 Q HA -0.394 3.824 4.340 -0.204 0.000 0.204 69 Q C 2.187 177.966 176.000 -0.367 0.000 0.982 69 Q CA 3.645 59.306 55.803 -0.236 0.000 0.850 69 Q CB -0.360 28.299 28.738 -0.132 0.000 0.901 69 Q HN -0.258 7.817 8.270 -0.148 0.106 0.422 70 E N -0.790 119.142 120.200 -0.446 0.000 2.035 70 E HA -0.407 3.659 4.350 -0.474 0.000 0.204 70 E C 2.160 178.263 176.600 -0.829 0.000 1.025 70 E CA 3.089 59.111 56.400 -0.630 0.000 0.835 70 E CB -0.608 28.668 29.700 -0.706 0.000 0.764 70 E HN -0.746 7.319 8.360 -0.344 0.088 0.457 71 A N -1.141 120.925 122.820 -1.258 0.000 1.940 71 A HA -0.360 3.537 4.320 -0.821 -0.070 0.221 71 A C 1.980 179.246 177.584 -0.530 0.000 1.190 71 A CA 3.006 54.416 52.037 -1.046 0.000 0.647 71 A CB -0.740 17.390 19.000 -1.449 0.000 0.821 71 A HN -0.569 6.533 8.150 -1.747 0.000 0.457 72 I N -3.421 116.881 120.570 -0.447 0.000 2.068 72 I HA -0.549 3.501 4.170 -0.199 0.000 0.238 72 I C 2.505 178.499 176.117 -0.205 0.000 1.046 72 I CA 3.165 64.315 61.300 -0.251 0.000 1.306 72 I CB -1.664 36.217 38.000 -0.198 0.000 1.023 72 I HN -0.078 7.705 8.210 -0.528 0.111 0.399 73 S N 0.042 115.607 115.700 -0.225 0.000 2.315 73 S HA -0.149 4.257 4.470 -0.107 0.000 0.211 73 S C 0.879 175.383 174.600 -0.160 0.000 1.029 73 S CA 2.299 60.405 58.200 -0.156 0.000 0.956 73 S CB 0.179 63.298 63.200 -0.134 0.000 0.918 73 S HN -0.367 7.778 8.310 -0.273 0.000 0.470 74 A N -0.098 122.568 122.820 -0.257 0.000 1.884 74 A HA -0.238 4.074 4.320 -0.013 0.000 0.219 74 A C 1.697 179.245 177.584 -0.060 0.000 1.197 74 A CA 2.583 54.510 52.037 -0.184 0.000 0.637 74 A CB -0.217 18.370 19.000 -0.687 0.000 0.827 74 A HN -0.211 7.732 8.150 -0.345 0.000 0.450 75 L N -6.023 115.083 121.223 -0.195 0.000 2.240 75 L HA -0.188 4.222 4.340 0.116 0.000 0.211 75 L C 0.258 177.125 176.870 -0.005 0.000 1.106 75 L CA 0.761 55.565 54.840 -0.060 0.000 0.793 75 L CB -0.399 41.536 42.059 -0.207 0.000 0.927 75 L HN -0.841 7.038 8.230 -0.393 0.116 0.446 76 N N -0.450 118.213 118.700 -0.061 0.000 2.315 76 N HA -0.381 4.347 4.740 -0.019 0.000 0.270 76 N C -0.572 174.952 175.510 0.022 0.000 1.329 76 N CA 1.158 54.194 53.050 -0.024 0.000 0.860 76 N CB 0.226 38.687 38.487 -0.043 0.000 1.095 76 N HN -0.471 7.747 8.380 -0.125 0.087 0.487 77 N N 0.310 119.035 118.700 0.042 0.000 2.573 77 N HA -0.395 4.380 4.740 0.058 0.000 0.275 77 N C -0.695 174.870 175.510 0.093 0.000 1.208 77 N CA 0.866 53.951 53.050 0.058 0.000 0.688 77 N CB -1.360 37.151 38.487 0.040 0.000 0.882 77 N HN -0.041 8.362 8.380 0.038 0.000 0.548 78 V N -3.361 116.633 119.914 0.133 0.000 3.099 78 V HA 0.055 4.303 4.120 0.213 0.000 0.387 78 V C -1.538 174.636 176.094 0.134 0.000 1.358 78 V CA -0.868 61.551 62.300 0.198 0.000 1.528 78 V CB -1.235 30.791 31.823 0.338 0.000 1.342 78 V HN -0.133 8.134 8.190 0.128 0.000 0.513 79 I N -3.481 117.146 120.570 0.094 0.000 2.802 79 I HA 0.467 4.673 4.170 0.060 0.000 0.298 79 I C -2.309 173.840 176.117 0.054 0.000 1.176 79 I CA -3.876 57.463 61.300 0.064 0.000 1.025 79 I CB 1.031 39.062 38.000 0.051 0.000 1.243 79 I HN -0.568 7.587 8.210 0.090 0.109 0.424 80 P HA 0.143 4.588 4.420 0.042 0.000 0.268 80 P C -0.674 176.644 177.300 0.031 0.000 1.204 80 P CA -0.593 62.529 63.100 0.037 0.000 0.768 80 P CB 0.767 32.484 31.700 0.029 0.000 0.842 81 E N 3.060 123.277 120.200 0.029 0.000 2.924 81 E HA -0.309 4.056 4.350 0.024 0.000 0.236 81 E C -0.061 176.550 176.600 0.020 0.000 1.028 81 E CA 1.588 58.002 56.400 0.023 0.000 0.952 81 E CB -0.240 29.472 29.700 0.020 0.000 0.918 81 E HN 0.206 8.584 8.360 0.031 0.000 0.536 82 G N 3.991 112.802 108.800 0.019 0.000 4.275 82 G HA2 -0.064 3.905 3.960 0.014 0.000 0.226 82 G HA3 -0.064 3.905 3.960 0.015 0.000 0.226 82 G C -1.175 173.735 174.900 0.016 0.000 1.391 82 G CA -0.285 44.825 45.100 0.016 0.000 1.225 82 G HN 0.218 8.520 8.290 0.021 0.000 0.627 83 G N 1.656 110.466 108.800 0.017 0.000 2.498 83 G HA2 -0.264 3.706 3.960 0.017 0.000 0.251 83 G HA3 -0.264 3.705 3.960 0.015 0.000 0.251 83 G C -0.250 174.663 174.900 0.021 0.000 1.170 83 G CA -0.263 44.847 45.100 0.017 0.000 0.944 83 G HN -0.242 8.058 8.290 0.018 0.000 0.567 84 S N 1.250 116.962 115.700 0.020 0.000 2.857 84 S HA -0.241 4.242 4.470 0.021 0.000 0.268 84 S C -1.158 173.459 174.600 0.028 0.000 1.297 84 S CA 1.092 59.306 58.200 0.024 0.000 1.280 84 S CB -0.133 63.083 63.200 0.028 0.000 1.562 84 S HN 0.154 8.475 8.310 0.017 0.000 0.661 85 Q N -0.863 118.953 119.800 0.026 0.000 3.072 85 Q HA -0.158 4.196 4.340 0.024 0.000 0.063 85 Q C -2.437 173.585 176.000 0.037 0.000 1.624 85 Q CA 0.715 56.534 55.803 0.028 0.000 0.332 85 Q CB -0.394 28.360 28.738 0.026 0.000 0.594 85 Q HN 0.026 8.209 8.270 0.023 0.101 0.321 86 P HA 0.115 4.568 4.420 0.055 0.000 0.282 86 P C -2.073 175.253 177.300 0.044 0.000 1.287 86 P CA -1.323 61.803 63.100 0.043 0.000 0.792 86 P CB 0.680 32.400 31.700 0.034 0.000 1.163 87 L N -5.872 115.382 121.223 0.051 0.000 2.346 87 L HA 0.532 5.314 4.340 0.043 -0.417 0.276 87 L C 0.475 177.362 176.870 0.027 0.000 1.006 87 L CA -1.692 53.177 54.840 0.048 0.000 0.817 87 L CB 1.648 43.751 42.059 0.074 0.000 1.272 87 L HN -0.159 8.181 8.230 0.056 -0.076 0.421 88 S N 3.486 119.197 115.700 0.018 0.000 2.423 88 S HA 0.061 4.528 4.470 -0.004 0.000 0.302 88 S C -0.248 174.350 174.600 -0.003 0.000 1.143 88 S CA -0.478 57.723 58.200 0.001 0.000 1.080 88 S CB -0.377 62.821 63.200 -0.004 0.000 1.081 88 S HN -0.086 8.185 8.310 0.023 0.053 0.522 89 V N 1.881 121.783 119.914 -0.020 0.000 2.649 89 V HA 0.067 4.180 4.120 -0.012 0.000 0.292 89 V C -0.999 175.069 176.094 -0.043 0.000 1.055 89 V CA -1.312 60.966 62.300 -0.037 0.000 1.023 89 V CB 0.679 32.449 31.823 -0.089 0.000 0.992 89 V HN -0.337 7.838 8.190 -0.025 0.000 0.480 90 R N 0.838 121.320 120.500 -0.030 0.000 4.287 90 R HA -0.035 4.278 4.340 -0.046 0.000 0.240 90 R C -2.490 173.813 176.300 0.005 0.000 1.008 90 R CA -1.141 54.942 56.100 -0.028 0.000 1.248 90 R CB 0.735 31.017 30.300 -0.031 0.000 1.227 90 R HN 0.002 8.265 8.270 -0.011 0.000 0.590 91 L N 3.501 124.727 121.223 0.005 0.000 2.562 91 L HA -0.084 4.501 4.340 0.096 -0.187 0.271 91 L C 0.026 176.901 176.870 0.008 0.000 1.167 91 L CA 0.187 55.050 54.840 0.039 0.000 0.917 91 L CB -0.777 41.300 42.059 0.030 0.000 1.187 91 L HN 0.353 8.574 8.230 -0.014 0.000 0.482 92 A N 6.516 129.367 122.820 0.052 0.000 2.386 92 A HA -0.071 4.214 4.320 -0.060 0.000 0.246 92 A C -0.022 177.496 177.584 -0.110 0.000 1.089 92 A CA -0.224 51.806 52.037 -0.011 0.000 0.790 92 A CB 0.828 19.891 19.000 0.106 0.000 1.042 92 A HN -0.153 8.087 8.150 0.150 0.000 0.497 93 E N 1.267 121.391 120.200 -0.126 0.000 2.127 93 E HA 0.050 4.258 4.350 -0.236 0.000 0.262 93 E C -0.772 175.756 176.600 -0.120 0.000 1.144 93 E CA 0.720 57.031 56.400 -0.150 0.000 1.144 93 E CB -1.748 27.908 29.700 -0.073 0.000 1.297 93 E HN 0.211 8.498 8.360 -0.123 0.000 0.469 94 E N -0.154 119.933 120.200 -0.189 0.000 2.662 94 E HA -0.010 4.372 4.350 0.054 0.000 0.205 94 E C -0.990 175.663 176.600 0.088 0.000 1.003 94 E CA 0.343 56.747 56.400 0.007 0.000 1.685 94 E CB 1.521 31.282 29.700 0.102 0.000 2.386 94 E HN -0.204 7.873 8.360 -0.398 0.044 1.092 95 H N -2.341 116.820 119.070 0.152 0.000 3.643 95 H HA -0.310 4.316 4.556 0.118 0.000 0.298 95 H C -1.204 174.180 175.328 0.093 0.000 0.802 95 H CA 0.763 56.877 56.048 0.111 0.000 0.890 95 H CB -1.788 28.017 29.762 0.071 0.000 1.436 95 H HN 0.075 8.202 8.280 -0.256 0.000 0.324 96 G N 2.041 110.933 108.800 0.153 0.000 2.287 96 G HA2 0.043 4.087 3.960 0.072 0.000 0.303 96 G HA3 0.043 4.056 3.960 0.088 0.000 0.303 96 G C -2.124 172.746 174.900 -0.051 0.000 2.212 96 G CA -0.040 45.101 45.100 0.070 0.000 0.928 96 G HN -0.124 8.294 8.290 0.135 -0.047 0.440 97 K N 0.000 120.370 120.400 -0.050 0.000 2.780 97 K HA 0.000 4.416 4.320 -0.210 -0.222 0.191 97 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 97 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 97 K HN 0.000 8.348 8.250 -0.004 -0.101 0.543