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 1uez_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEVR LVSLRRAKAH EGLGFSIRGG SEHGVGIYVS LVEPGSLAEK DATA SEQUENCE EGLRVGDQIL RVNDKSLARV THAEAVKALK GSKKLVLSVY SAGRISGPSS DATA SEQUENCE G 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N -0.810 114.892 115.700 0.004 0.000 2.593 2 S HA 0.202 4.675 4.470 0.005 0.000 0.297 2 S C -0.743 173.860 174.600 0.005 0.000 1.112 2 S CA -0.385 57.817 58.200 0.005 0.000 1.043 2 S CB 1.497 64.700 63.200 0.005 0.000 1.054 2 S HN -0.110 8.202 8.310 0.003 0.000 0.516 3 S N 1.994 117.698 115.700 0.007 0.000 2.776 3 S HA 0.111 4.585 4.470 0.007 0.000 0.284 3 S C -0.639 173.967 174.600 0.010 0.000 1.160 3 S CA 0.849 59.054 58.200 0.008 0.000 1.051 3 S CB 0.608 63.812 63.200 0.007 0.000 1.037 3 S HN 0.138 8.452 8.310 0.007 0.000 0.485 4 G N 3.528 112.335 108.800 0.012 0.000 3.598 4 G HA2 0.269 4.240 3.960 0.018 0.000 0.320 4 G HA3 0.269 4.239 3.960 0.017 0.000 0.320 4 G C -0.634 174.277 174.900 0.017 0.000 1.560 4 G CA 0.402 45.512 45.100 0.016 0.000 0.904 4 G HN 0.236 8.532 8.290 0.010 0.000 0.489 5 S N 2.629 118.340 115.700 0.017 0.000 2.527 5 S HA -0.036 4.442 4.470 0.012 0.000 0.225 5 S C 0.540 175.152 174.600 0.020 0.000 1.046 5 S CA 0.071 58.280 58.200 0.015 0.000 0.929 5 S CB 0.612 63.818 63.200 0.009 0.000 0.851 5 S HN 0.099 8.419 8.310 0.017 0.000 0.565 6 S N 2.309 118.024 115.700 0.025 0.000 2.509 6 S HA -0.094 4.390 4.470 0.024 0.000 0.287 6 S C -0.553 174.086 174.600 0.066 0.000 1.248 6 S CA 1.131 59.353 58.200 0.036 0.000 1.089 6 S CB -0.006 63.216 63.200 0.036 0.000 0.900 6 S HN -0.352 7.971 8.310 0.023 0.000 0.496 7 G N 3.842 112.689 108.800 0.078 0.000 3.190 7 G HA2 -0.217 4.064 3.960 0.210 0.000 0.686 7 G HA3 -0.217 3.873 3.960 0.217 0.000 0.686 7 G C -2.000 172.973 174.900 0.121 0.000 1.033 7 G CA -0.281 44.919 45.100 0.168 0.000 0.797 7 G HN -0.130 8.183 8.290 0.038 0.000 0.567 8 E N 3.650 123.925 120.200 0.125 0.000 2.531 8 E HA -0.047 4.360 4.350 0.095 0.000 0.323 8 E C -1.091 175.561 176.600 0.086 0.000 0.908 8 E CA -0.584 55.866 56.400 0.083 0.000 0.792 8 E CB 3.517 33.233 29.700 0.028 0.000 1.360 8 E HN -0.137 8.298 8.360 0.124 0.000 0.394 9 V N 5.123 125.112 119.914 0.126 0.000 2.521 9 V HA -0.105 4.202 4.120 0.147 -0.099 0.286 9 V C 0.302 176.420 176.094 0.040 0.000 1.034 9 V CA 1.135 63.503 62.300 0.113 0.000 1.045 9 V CB 0.199 32.090 31.823 0.113 0.000 0.974 9 V HN 0.370 8.631 8.190 0.119 0.000 0.480 10 R N 7.174 127.680 120.500 0.011 0.000 2.553 10 R HA 0.286 4.622 4.340 -0.007 0.000 0.263 10 R C -2.035 174.255 176.300 -0.015 0.000 1.066 10 R CA -1.725 54.367 56.100 -0.013 0.000 1.135 10 R CB 1.562 31.839 30.300 -0.037 0.000 1.148 10 R HN 0.406 8.680 8.270 0.006 0.000 0.558 11 L N 1.333 122.544 121.223 -0.019 0.000 2.318 11 L HA 0.467 4.917 4.340 -0.019 -0.121 0.277 11 L C -0.922 175.932 176.870 -0.026 0.000 1.008 11 L CA -0.957 53.872 54.840 -0.018 0.000 0.846 11 L CB 0.735 42.790 42.059 -0.007 0.000 1.220 11 L HN 0.188 8.407 8.230 -0.018 0.000 0.423 12 V N 4.762 124.652 119.914 -0.040 0.000 2.532 12 V HA 0.192 4.290 4.120 -0.036 0.000 0.295 12 V C -1.687 174.402 176.094 -0.008 0.000 1.041 12 V CA -1.795 60.478 62.300 -0.046 0.000 0.926 12 V CB 2.668 34.423 31.823 -0.114 0.000 0.992 12 V HN 1.052 9.112 8.190 -0.047 0.102 0.457 13 S N 4.506 120.213 115.700 0.011 0.000 2.561 13 S HA 0.469 5.100 4.470 0.044 -0.135 0.303 13 S C -1.288 173.347 174.600 0.057 0.000 1.110 13 S CA -1.632 56.589 58.200 0.034 0.000 1.034 13 S CB 1.274 64.487 63.200 0.021 0.000 1.010 13 S HN -0.355 8.107 8.310 0.004 -0.150 0.482 14 L N 6.210 127.486 121.223 0.088 0.000 2.362 14 L HA 0.256 4.645 4.340 0.081 0.000 0.275 14 L C -1.628 175.278 176.870 0.060 0.000 0.998 14 L CA -0.852 54.047 54.840 0.099 0.000 0.820 14 L CB 2.252 44.422 42.059 0.187 0.000 1.270 14 L HN -0.033 8.253 8.230 0.093 0.000 0.415 15 R N 2.635 123.159 120.500 0.040 0.000 2.744 15 R HA 0.176 4.528 4.340 0.020 0.000 0.279 15 R C -0.718 175.589 176.300 0.012 0.000 0.977 15 R CA -0.193 55.919 56.100 0.021 0.000 0.906 15 R CB 2.549 32.858 30.300 0.015 0.000 1.197 15 R HN 0.370 8.664 8.270 0.041 0.000 0.463 16 R N 2.839 123.340 120.500 0.001 0.000 2.585 16 R HA -0.042 4.292 4.340 -0.011 0.000 0.037 16 R C -1.720 174.571 176.300 -0.015 0.000 0.813 16 R CA 0.526 56.621 56.100 -0.009 0.000 3.081 16 R CB 0.267 30.562 30.300 -0.008 0.000 1.138 16 R HN 0.557 8.828 8.270 0.001 0.000 0.530 17 A N 0.250 123.065 122.820 -0.010 0.000 2.183 17 A HA -0.225 4.091 4.320 -0.006 0.000 0.278 17 A C -1.056 176.523 177.584 -0.009 0.000 1.404 17 A CA 1.053 53.084 52.037 -0.008 0.000 0.737 17 A CB -1.616 17.378 19.000 -0.008 0.000 1.172 17 A HN 0.164 8.310 8.150 -0.007 0.000 0.338 18 K N 0.388 120.789 120.400 0.003 0.000 2.545 18 K HA -0.000 4.340 4.320 0.035 0.000 0.291 18 K C -1.181 175.469 176.600 0.082 0.000 1.093 18 K CA -0.071 56.232 56.287 0.028 0.000 1.012 18 K CB 1.751 34.227 32.500 -0.040 0.000 1.354 18 K HN -0.048 8.204 8.250 0.004 0.000 0.460 19 A N 7.734 130.612 122.820 0.096 0.000 3.076 19 A HA 0.029 4.367 4.320 0.030 0.000 0.269 19 A C -0.971 176.675 177.584 0.104 0.000 1.916 19 A CA 1.353 53.430 52.037 0.066 0.000 1.492 19 A CB -1.100 17.915 19.000 0.025 0.000 1.000 19 A HN 0.660 8.861 8.150 0.084 0.000 0.615 20 H N 0.497 119.549 119.070 -0.029 0.000 2.408 20 H HA 0.065 4.609 4.556 -0.020 0.000 0.271 20 H C 1.061 176.372 175.328 -0.029 0.000 0.957 20 H CA 0.762 56.796 56.048 -0.024 0.000 1.170 20 H CB 1.771 31.523 29.762 -0.018 0.000 1.458 20 H HN 0.640 8.971 8.280 0.164 0.048 0.491 21 E N -2.589 117.659 120.200 0.079 0.000 2.717 21 E HA 0.182 4.529 4.350 -0.004 0.000 0.204 21 E C 1.067 177.642 176.600 -0.042 0.000 0.911 21 E CA 0.156 56.563 56.400 0.012 0.000 1.370 21 E CB 2.411 32.125 29.700 0.024 0.000 1.315 21 E HN -0.107 8.307 8.360 0.091 0.000 0.643 22 G N -0.046 108.725 108.800 -0.047 0.000 2.013 22 G HA2 -0.132 3.770 3.960 -0.096 0.000 0.076 22 G HA3 -0.132 3.722 3.960 -0.176 0.000 0.076 22 G C -1.532 173.298 174.900 -0.117 0.000 1.053 22 G CA -0.396 44.636 45.100 -0.113 0.000 1.230 22 G HN -0.351 7.933 8.290 -0.011 0.000 0.431 23 L N -0.067 121.026 121.223 -0.216 0.000 2.766 23 L HA 0.469 4.789 4.340 -0.034 0.000 0.242 23 L C 0.129 177.006 176.870 0.010 0.000 1.136 23 L CA -1.239 53.532 54.840 -0.115 0.000 0.933 23 L CB 0.609 42.577 42.059 -0.152 0.000 1.241 23 L HN 0.376 8.384 8.230 -0.370 0.000 0.522 24 G N -3.627 105.150 108.800 -0.039 0.000 2.232 24 G HA2 -0.356 3.862 3.960 0.034 0.000 0.226 24 G HA3 -0.356 3.671 3.960 0.111 0.000 0.226 24 G C -1.673 173.299 174.900 0.120 0.000 0.996 24 G CA 0.273 45.409 45.100 0.060 0.000 0.626 24 G HN 0.114 8.285 8.290 -0.111 0.053 0.509 25 F N -2.339 117.619 119.950 0.013 0.000 2.540 25 F HA 0.924 5.592 4.527 0.019 -0.130 0.317 25 F C -2.207 173.605 175.800 0.020 0.000 1.104 25 F CA -3.512 54.499 58.000 0.017 0.000 0.913 25 F CB 2.602 41.612 39.000 0.016 0.000 1.170 25 F HN -0.677 7.411 8.300 -0.222 0.078 0.450 26 S N 1.671 117.422 115.700 0.084 0.000 2.616 26 S HA 0.343 4.720 4.470 -0.156 0.000 0.277 26 S C -0.491 174.216 174.600 0.179 0.000 1.234 26 S CA -0.803 57.406 58.200 0.015 0.000 1.028 26 S CB 2.108 65.331 63.200 0.038 0.000 0.988 26 S HN 0.306 8.605 8.310 0.166 0.111 0.522 27 I N -2.212 118.437 120.570 0.132 0.000 2.982 27 I HA 1.008 5.504 4.170 0.281 -0.158 0.312 27 I C -1.261 175.024 176.117 0.280 0.000 1.041 27 I CA -2.458 58.979 61.300 0.229 0.000 1.053 27 I CB 4.239 42.351 38.000 0.188 0.000 1.248 27 I HN 0.178 8.413 8.210 0.042 0.000 0.471 28 R N -0.657 120.019 120.500 0.294 0.000 2.752 28 R HA 0.414 4.874 4.340 0.200 0.000 0.271 28 R C -0.991 175.420 176.300 0.185 0.000 1.026 28 R CA -1.766 54.452 56.100 0.196 0.000 0.901 28 R CB 2.660 33.010 30.300 0.082 0.000 1.243 28 R HN 0.381 8.823 8.270 0.288 0.000 0.463 29 G N -0.788 107.994 108.800 -0.031 0.000 2.578 29 G HA2 -0.343 3.580 3.960 -0.061 0.000 0.232 29 G HA3 -0.343 3.740 3.960 0.206 0.000 0.232 29 G C -1.658 173.261 174.900 0.032 0.000 1.176 29 G CA -0.581 44.538 45.100 0.031 0.000 0.968 29 G HN 0.121 8.273 8.290 -0.230 0.000 0.583 30 G N -0.965 107.938 108.800 0.172 0.000 2.640 30 G HA2 -0.249 3.958 3.960 0.195 0.000 0.686 30 G HA3 -0.249 3.830 3.960 0.198 0.000 0.686 30 G C 0.096 175.091 174.900 0.158 0.000 1.229 30 G CA -0.597 44.614 45.100 0.185 0.000 0.796 30 G HN -0.174 8.239 8.290 0.206 0.000 0.654 31 S N 1.850 117.626 115.700 0.127 0.000 2.440 31 S HA -0.298 4.325 4.470 0.102 -0.092 0.238 31 S C 1.307 175.967 174.600 0.100 0.000 1.010 31 S CA 2.446 60.706 58.200 0.100 0.000 0.972 31 S CB 0.313 63.555 63.200 0.071 0.000 0.774 31 S HN 0.445 8.670 8.310 0.117 0.155 0.501 32 E N -2.060 118.212 120.200 0.120 0.000 2.268 32 E HA -0.211 4.182 4.350 0.072 0.000 0.195 32 E C 1.107 177.781 176.600 0.123 0.000 0.995 32 E CA 2.016 58.483 56.400 0.111 0.000 0.836 32 E CB -0.475 29.301 29.700 0.127 0.000 0.763 32 E HN 0.159 8.563 8.360 0.134 0.036 0.491 33 H N -2.503 116.580 119.070 0.022 0.000 2.705 33 H HA 0.210 4.768 4.556 0.004 0.000 0.269 33 H C -0.049 175.293 175.328 0.023 0.000 0.998 33 H CA 0.395 56.450 56.048 0.012 0.000 1.193 33 H CB 0.985 30.746 29.762 -0.002 0.000 1.485 33 H HN 0.250 8.494 8.280 0.235 0.177 0.521 34 G N -1.141 107.730 108.800 0.117 0.000 2.175 34 G HA2 -0.352 3.646 3.960 0.064 0.000 0.244 34 G HA3 -0.352 3.639 3.960 0.052 0.000 0.244 34 G C -0.934 174.031 174.900 0.109 0.000 0.982 34 G CA 0.195 45.343 45.100 0.080 0.000 0.641 34 G HN -0.488 7.678 8.290 0.127 0.200 0.527 35 V N -3.968 116.039 119.914 0.155 0.000 3.096 35 V HA 0.544 4.774 4.120 0.182 0.000 0.319 35 V C -1.134 175.094 176.094 0.225 0.000 1.103 35 V CA -3.699 58.721 62.300 0.200 0.000 1.016 35 V CB 2.087 34.030 31.823 0.200 0.000 1.090 35 V HN -0.808 7.436 8.190 0.181 0.054 0.449 36 G N -0.565 108.425 108.800 0.317 0.000 3.224 36 G HA2 0.113 4.183 3.960 0.084 0.000 0.161 36 G HA3 0.113 4.139 3.960 0.015 -0.057 0.161 36 G C -1.319 173.620 174.900 0.065 0.000 1.872 36 G CA -0.438 44.736 45.100 0.124 0.000 1.012 36 G HN 0.053 8.652 8.290 0.515 0.000 0.504 37 I N -1.339 119.034 120.570 -0.327 0.000 2.647 37 I HA 0.884 5.289 4.170 0.089 -0.182 0.295 37 I C -1.157 174.539 176.117 -0.700 0.000 1.078 37 I CA -3.147 58.017 61.300 -0.226 0.000 1.048 37 I CB 2.832 40.773 38.000 -0.099 0.000 1.239 37 I HN -0.162 7.662 8.210 -0.643 0.000 0.421 38 Y N 0.671 121.034 120.300 0.105 0.000 2.604 38 Y HA 0.117 4.819 4.550 0.072 -0.108 0.331 38 Y C -1.270 174.696 175.900 0.109 0.000 1.158 38 Y CA -0.811 57.340 58.100 0.086 0.000 1.056 38 Y CB 3.976 42.475 38.460 0.065 0.000 1.330 38 Y HN -0.181 8.248 8.280 0.249 0.000 0.457 39 V N 2.371 122.424 119.914 0.232 0.000 2.585 39 V HA -0.091 4.360 4.120 0.291 -0.157 0.296 39 V C 0.666 176.867 176.094 0.179 0.000 1.035 39 V CA 0.933 63.354 62.300 0.202 0.000 1.084 39 V CB -0.509 31.367 31.823 0.088 0.000 0.953 39 V HN -0.051 8.146 8.190 0.194 0.109 0.483 40 S N 8.771 124.579 115.700 0.179 0.000 2.545 40 S HA 0.136 4.665 4.470 0.098 0.000 0.232 40 S C -0.900 173.757 174.600 0.096 0.000 1.070 40 S CA 0.902 59.173 58.200 0.118 0.000 0.923 40 S CB 2.294 65.557 63.200 0.105 0.000 0.806 40 S HN 0.818 9.142 8.310 0.222 0.119 0.506 41 L N -0.045 121.250 121.223 0.121 0.000 2.472 41 L HA 0.302 4.688 4.340 0.076 0.000 0.260 41 L C -2.683 174.268 176.870 0.135 0.000 0.963 41 L CA 0.558 55.456 54.840 0.097 0.000 0.829 41 L CB 2.884 44.984 42.059 0.069 0.000 1.348 41 L HN -0.839 7.491 8.230 0.166 0.000 0.408 42 V N 2.994 122.969 119.914 0.102 0.000 2.524 42 V HA 0.234 4.457 4.120 0.172 0.000 0.297 42 V C -0.341 175.799 176.094 0.077 0.000 1.035 42 V CA -2.082 60.287 62.300 0.114 0.000 0.867 42 V CB 2.301 34.176 31.823 0.086 0.000 1.004 42 V HN 0.151 8.385 8.190 0.074 0.000 0.426 43 E N 9.340 129.588 120.200 0.081 0.000 2.392 43 E HA 0.166 4.543 4.350 0.045 0.000 0.264 43 E C -1.880 174.748 176.600 0.045 0.000 1.024 43 E CA -0.870 55.563 56.400 0.055 0.000 0.903 43 E CB 0.473 30.203 29.700 0.051 0.000 0.963 43 E HN 0.075 8.498 8.360 0.105 0.000 0.432 44 P HA 0.075 4.510 4.420 0.024 0.000 0.274 44 P C 0.182 177.496 177.300 0.023 0.000 1.256 44 P CA -0.393 62.722 63.100 0.025 0.000 0.795 44 P CB 0.681 32.392 31.700 0.019 0.000 1.038 45 G N -1.809 107.001 108.800 0.018 0.000 2.439 45 G HA2 -0.307 3.661 3.960 0.013 0.000 0.305 45 G HA3 -0.307 3.661 3.960 0.013 0.000 0.305 45 G C 0.035 174.947 174.900 0.019 0.000 0.966 45 G CA 0.819 45.928 45.100 0.015 0.000 0.890 45 G HN 0.295 8.594 8.290 0.015 0.000 0.513 46 S N -1.926 113.790 115.700 0.027 0.000 2.758 46 S HA 0.066 4.553 4.470 0.029 0.000 0.292 46 S C 0.599 175.220 174.600 0.034 0.000 1.131 46 S CA -0.763 57.457 58.200 0.034 0.000 0.997 46 S CB 3.362 66.592 63.200 0.050 0.000 1.111 46 S HN -0.982 7.314 8.310 0.028 0.031 0.552 47 L N 1.965 123.213 121.223 0.042 0.000 2.023 47 L HA -0.134 4.223 4.340 0.027 0.000 0.205 47 L C 0.967 177.865 176.870 0.046 0.000 1.073 47 L CA 2.752 57.616 54.840 0.039 0.000 0.745 47 L CB -0.273 41.810 42.059 0.041 0.000 0.900 47 L HN 0.197 8.455 8.230 0.046 0.000 0.435 48 A N -1.084 121.784 122.820 0.081 0.000 1.859 48 A HA -0.462 3.894 4.320 0.061 0.000 0.218 48 A C 2.253 179.850 177.584 0.021 0.000 1.209 48 A CA 3.137 55.222 52.037 0.080 0.000 0.639 48 A CB -1.117 18.006 19.000 0.205 0.000 0.835 48 A HN 0.104 8.317 8.150 0.104 0.000 0.450 49 E N -2.169 118.051 120.200 0.033 0.000 2.219 49 E HA -0.352 4.219 4.350 -0.004 -0.223 0.198 49 E C 1.397 177.997 176.600 0.000 0.000 0.998 49 E CA 2.639 59.045 56.400 0.011 0.000 0.818 49 E CB -0.141 29.572 29.700 0.022 0.000 0.741 49 E HN -0.408 7.987 8.360 0.059 0.000 0.477 50 K N -4.145 116.260 120.400 0.008 0.000 2.155 50 K HA -0.191 4.129 4.320 -0.000 0.000 0.203 50 K C 1.542 178.138 176.600 -0.006 0.000 1.052 50 K CA 2.122 58.410 56.287 0.002 0.000 0.948 50 K CB -0.315 32.190 32.500 0.008 0.000 0.728 50 K HN -0.777 7.326 8.250 0.019 0.158 0.448 51 E N -2.840 117.355 120.200 -0.009 0.000 2.347 51 E HA -0.113 4.229 4.350 -0.014 0.000 0.196 51 E C 0.746 177.324 176.600 -0.036 0.000 1.008 51 E CA 0.832 57.220 56.400 -0.020 0.000 0.852 51 E CB 0.562 30.248 29.700 -0.022 0.000 0.783 51 E HN -0.037 8.104 8.360 -0.002 0.218 0.505 52 G N -3.178 105.598 108.800 -0.040 0.000 2.428 52 G HA2 -0.304 3.633 3.960 -0.038 0.000 0.199 52 G HA3 -0.304 3.624 3.960 -0.052 0.000 0.199 52 G C -1.226 173.633 174.900 -0.068 0.000 1.005 52 G CA -0.492 44.578 45.100 -0.049 0.000 0.671 52 G HN -0.394 7.707 8.290 -0.032 0.170 0.485 53 L N 3.403 124.567 121.223 -0.098 0.000 2.586 53 L HA -0.163 4.262 4.340 -0.168 -0.186 0.307 53 L C -0.817 176.003 176.870 -0.083 0.000 1.274 53 L CA 1.935 56.687 54.840 -0.147 0.000 0.857 53 L CB 0.638 42.542 42.059 -0.257 0.000 1.099 53 L HN -0.669 7.444 8.230 -0.099 0.057 0.525 54 R N 0.406 120.860 120.500 -0.078 0.000 2.728 54 R HA 0.112 4.547 4.340 -0.010 -0.100 0.259 54 R C -2.226 174.069 176.300 -0.008 0.000 1.057 54 R CA -1.826 54.257 56.100 -0.029 0.000 0.908 54 R CB 1.488 31.770 30.300 -0.029 0.000 1.259 54 R HN -0.444 7.918 8.270 -0.109 -0.158 0.472 55 V N 1.041 120.967 119.914 0.020 0.000 2.484 55 V HA -0.302 3.855 4.120 0.062 0.000 0.276 55 V C 0.757 176.868 176.094 0.027 0.000 0.976 55 V CA 1.975 64.298 62.300 0.039 0.000 1.141 55 V CB -0.790 31.057 31.823 0.039 0.000 0.975 55 V HN 0.258 8.461 8.190 0.022 0.000 0.466 56 G N 4.982 113.810 108.800 0.046 0.000 2.325 56 G HA2 -0.186 3.805 3.960 0.052 0.000 0.214 56 G HA3 -0.186 3.784 3.960 0.017 0.000 0.214 56 G C -1.885 173.053 174.900 0.064 0.000 1.087 56 G CA -0.379 44.748 45.100 0.044 0.000 0.811 56 G HN -0.051 8.280 8.290 0.069 0.000 0.486 57 D N -2.887 117.574 120.400 0.102 0.000 2.467 57 D HA 0.278 4.956 4.640 0.064 0.000 0.245 57 D C -1.591 174.844 176.300 0.225 0.000 1.038 57 D CA -1.484 52.570 54.000 0.090 0.000 1.038 57 D CB 3.130 43.911 40.800 -0.031 0.000 1.278 57 D HN -0.682 7.757 8.370 0.116 0.000 0.564 58 Q N 0.584 120.457 119.800 0.121 0.000 2.337 58 Q HA 0.352 4.676 4.340 -0.323 -0.178 0.264 58 Q C -1.234 174.682 176.000 -0.141 0.000 1.007 58 Q CA -1.362 54.386 55.803 -0.091 0.000 0.727 58 Q CB 2.766 31.532 28.738 0.047 0.000 1.256 58 Q HN 0.327 8.647 8.270 0.083 0.000 0.467 59 I N 8.638 129.087 120.570 -0.201 0.000 2.453 59 I HA -0.127 4.213 4.170 -0.079 -0.218 0.300 59 I C 0.334 176.380 176.117 -0.119 0.000 1.159 59 I CA -0.165 61.069 61.300 -0.111 0.000 1.379 59 I CB -2.643 35.334 38.000 -0.038 0.000 1.460 59 I HN 0.710 8.671 8.210 -0.261 0.093 0.601 60 L N 5.427 126.605 121.223 -0.075 0.000 2.027 60 L HA -0.210 4.076 4.340 -0.090 0.000 0.206 60 L C 0.419 177.263 176.870 -0.043 0.000 1.074 60 L CA 2.911 57.714 54.840 -0.061 0.000 0.745 60 L CB 0.024 42.064 42.059 -0.031 0.000 0.898 60 L HN 0.484 8.604 8.230 -0.045 0.083 0.433 61 R N -6.106 114.379 120.500 -0.026 0.000 2.808 61 R HA 0.323 4.730 4.340 -0.016 -0.077 0.272 61 R C -2.290 174.010 176.300 -0.001 0.000 0.995 61 R CA -0.810 55.282 56.100 -0.013 0.000 0.917 61 R CB 4.605 34.900 30.300 -0.009 0.000 1.217 61 R HN -0.770 7.486 8.270 -0.022 0.000 0.471 62 V N -0.904 119.014 119.914 0.006 0.000 2.532 62 V HA 0.475 4.786 4.120 0.030 -0.173 0.294 62 V C -0.584 175.520 176.094 0.016 0.000 1.036 62 V CA -1.524 60.789 62.300 0.021 0.000 0.876 62 V CB 2.837 34.679 31.823 0.030 0.000 1.012 62 V HN 0.281 8.472 8.190 0.002 0.000 0.432 63 N N 8.971 127.682 118.700 0.019 0.000 1.823 63 N HA -0.333 4.486 4.740 0.016 -0.070 0.214 63 N C -0.896 174.619 175.510 0.008 0.000 0.706 63 N CA 3.390 56.448 53.050 0.013 0.000 4.239 63 N CB -0.640 37.853 38.487 0.010 0.000 0.705 63 N HN 1.050 9.315 8.380 0.024 0.129 0.239 64 D N -2.717 117.686 120.400 0.005 0.000 1.521 64 D HA -0.041 4.600 4.640 0.002 0.000 0.712 64 D C -1.685 174.614 176.300 -0.001 0.000 0.743 64 D CA 1.419 55.420 54.000 0.002 0.000 1.202 64 D CB 1.793 42.594 40.800 0.001 0.000 1.434 64 D HN 0.160 8.455 8.370 0.005 0.078 0.482 65 K N 1.015 121.415 120.400 -0.001 0.000 2.355 65 K HA 0.020 4.338 4.320 -0.003 0.000 0.270 65 K C -1.509 175.087 176.600 -0.005 0.000 1.003 65 K CA -0.077 56.208 56.287 -0.003 0.000 0.957 65 K CB 0.959 33.458 32.500 -0.002 0.000 0.939 65 K HN -0.353 7.897 8.250 0.000 0.000 0.482 66 S N 3.910 119.605 115.700 -0.008 0.000 2.422 66 S HA 0.211 4.760 4.470 -0.014 -0.088 0.298 66 S C 0.455 175.047 174.600 -0.013 0.000 1.118 66 S CA 0.034 58.226 58.200 -0.013 0.000 1.083 66 S CB 0.338 63.529 63.200 -0.015 0.000 0.971 66 S HN 0.188 8.494 8.310 -0.007 0.000 0.478 67 L N 5.605 126.817 121.223 -0.019 0.000 1.973 67 L HA -0.261 4.074 4.340 -0.009 0.000 0.208 67 L C 1.550 178.410 176.870 -0.017 0.000 1.073 67 L CA 2.217 57.047 54.840 -0.017 0.000 0.746 67 L CB -0.022 42.023 42.059 -0.023 0.000 0.891 67 L HN -0.267 7.949 8.230 -0.023 0.000 0.433 68 A N -5.171 117.628 122.820 -0.034 0.000 1.315 68 A HA -0.536 3.757 4.320 -0.044 0.000 0.333 68 A C -1.560 176.020 177.584 -0.007 0.000 1.730 68 A CA 2.190 54.211 52.037 -0.027 0.000 1.091 68 A CB -1.233 17.759 19.000 -0.014 0.000 1.471 68 A HN -0.196 7.923 8.150 -0.052 0.000 0.722 69 R N -0.717 119.789 120.500 0.011 0.000 2.850 69 R HA 0.216 4.583 4.340 0.045 0.000 0.266 69 R C -2.146 174.175 176.300 0.036 0.000 1.782 69 R CA -0.326 55.795 56.100 0.034 0.000 1.310 69 R CB 1.633 31.957 30.300 0.040 0.000 1.337 69 R HN -0.053 8.195 8.270 0.007 0.026 0.546 70 V N -1.004 118.935 119.914 0.042 0.000 2.962 70 V HA 0.510 4.654 4.120 0.039 0.000 0.313 70 V C -0.446 175.689 176.094 0.068 0.000 1.099 70 V CA -3.561 58.765 62.300 0.042 0.000 0.971 70 V CB 3.790 35.627 31.823 0.024 0.000 1.028 70 V HN -0.370 7.847 8.190 0.046 0.000 0.430 71 T N 0.020 114.614 114.554 0.067 0.000 2.908 71 T HA -0.095 4.324 4.350 0.116 0.000 0.325 71 T C 0.837 175.611 174.700 0.123 0.000 1.092 71 T CA 0.458 62.616 62.100 0.096 0.000 1.125 71 T CB 0.369 69.281 68.868 0.073 0.000 1.016 71 T HN 0.271 8.542 8.240 0.051 0.000 0.550 72 H N 5.170 124.261 119.070 0.035 0.000 2.460 72 H HA -0.475 4.096 4.556 0.024 0.000 0.297 72 H C 1.558 176.894 175.328 0.013 0.000 1.103 72 H CA 3.746 59.808 56.048 0.023 0.000 1.292 72 H CB 0.069 29.843 29.762 0.020 0.000 1.376 72 H HN 0.236 8.809 8.280 0.252 -0.142 0.531 73 A N -2.162 120.693 122.820 0.058 0.000 1.970 73 A HA -0.188 4.112 4.320 -0.033 0.000 0.216 73 A C 2.242 179.812 177.584 -0.022 0.000 1.170 73 A CA 2.796 54.834 52.037 0.000 0.000 0.645 73 A CB -0.921 18.095 19.000 0.027 0.000 0.816 73 A HN 0.523 8.705 8.150 0.103 0.030 0.447 74 E N -0.437 119.761 120.200 -0.002 0.000 2.016 74 E HA -0.291 4.054 4.350 -0.008 0.000 0.190 74 E C 2.350 178.933 176.600 -0.028 0.000 0.985 74 E CA 2.636 59.032 56.400 -0.007 0.000 0.802 74 E CB -0.217 29.489 29.700 0.010 0.000 0.762 74 E HN 0.008 8.231 8.360 0.024 0.152 0.448 75 A N -0.882 121.916 122.820 -0.036 0.000 1.873 75 A HA -0.281 4.022 4.320 -0.029 0.000 0.218 75 A C 2.383 179.913 177.584 -0.090 0.000 1.193 75 A CA 3.141 55.147 52.037 -0.053 0.000 0.629 75 A CB -0.660 18.311 19.000 -0.047 0.000 0.826 75 A HN -0.210 7.930 8.150 -0.016 0.000 0.447 76 V N -1.323 118.496 119.914 -0.158 0.000 2.255 76 V HA -0.501 3.514 4.120 -0.174 0.000 0.247 76 V C 2.270 178.308 176.094 -0.093 0.000 1.051 76 V CA 4.329 66.531 62.300 -0.164 0.000 1.018 76 V CB -0.357 31.338 31.823 -0.214 0.000 0.641 76 V HN -0.495 7.574 8.190 -0.201 0.000 0.445 77 K N -2.395 117.964 120.400 -0.068 0.000 2.286 77 K HA -0.289 4.006 4.320 -0.042 0.000 0.203 77 K C 0.767 177.346 176.600 -0.034 0.000 1.045 77 K CA 2.224 58.486 56.287 -0.042 0.000 0.935 77 K CB -0.429 32.054 32.500 -0.028 0.000 0.737 77 K HN -0.127 7.963 8.250 -0.068 0.118 0.460 78 A N -2.597 120.201 122.820 -0.036 0.000 1.997 78 A HA -0.074 4.236 4.320 -0.016 0.000 0.212 78 A C 0.566 178.137 177.584 -0.021 0.000 1.178 78 A CA 1.115 53.139 52.037 -0.022 0.000 0.698 78 A CB 0.868 19.859 19.000 -0.015 0.000 0.842 78 A HN -0.197 7.723 8.150 -0.047 0.202 0.458 79 L N -2.749 118.450 121.223 -0.040 0.000 2.600 79 L HA -0.036 4.295 4.340 -0.015 0.000 0.221 79 L C -1.296 175.538 176.870 -0.059 0.000 1.197 79 L CA -1.021 53.791 54.840 -0.047 0.000 0.838 79 L CB 0.796 42.804 42.059 -0.084 0.000 1.474 79 L HN -0.410 7.572 8.230 -0.058 0.214 0.514 80 K N -4.605 115.748 120.400 -0.078 0.000 2.415 80 K HA -0.254 4.016 4.320 -0.084 0.000 0.845 80 K C -0.775 175.804 176.600 -0.036 0.000 2.280 80 K CA 0.279 56.526 56.287 -0.067 0.000 1.466 80 K CB 0.012 32.474 32.500 -0.063 0.000 2.745 80 K HN -0.044 8.144 8.250 -0.103 0.000 0.172 81 G N -0.836 107.948 108.800 -0.027 0.000 2.257 81 G HA2 -0.215 3.738 3.960 -0.011 0.000 0.235 81 G HA3 -0.215 3.738 3.960 -0.011 0.000 0.235 81 G C -0.976 173.918 174.900 -0.011 0.000 1.225 81 G CA 0.989 46.081 45.100 -0.014 0.000 0.878 81 G HN 0.128 8.401 8.290 -0.029 0.000 0.505 82 S N 2.067 117.765 115.700 -0.005 0.000 3.895 82 S HA -0.094 4.374 4.470 -0.004 0.000 0.096 82 S C -0.662 173.939 174.600 0.002 0.000 0.858 82 S CA 0.156 58.355 58.200 -0.002 0.000 0.827 82 S CB -0.097 63.101 63.200 -0.003 0.000 1.078 82 S HN -0.021 8.288 8.310 -0.002 0.000 0.717 83 K N -0.660 119.741 120.400 0.002 0.000 0.920 83 K HA -0.285 4.037 4.320 0.002 0.000 0.792 83 K C -1.667 174.938 176.600 0.008 0.000 1.965 83 K CA 0.758 57.047 56.287 0.003 0.000 1.409 83 K CB 0.258 32.759 32.500 0.003 0.000 2.594 83 K HN -0.501 7.749 8.250 -0.000 0.000 0.329 84 K N 0.725 121.130 120.400 0.008 0.000 2.264 84 K HA -0.314 4.014 4.320 0.014 0.000 0.262 84 K C -0.738 175.871 176.600 0.016 0.000 1.247 84 K CA 0.675 56.969 56.287 0.012 0.000 1.248 84 K CB -0.315 32.191 32.500 0.009 0.000 0.825 84 K HN -0.054 8.200 8.250 0.006 0.000 0.468 85 L N 5.505 126.742 121.223 0.023 0.000 2.375 85 L HA 0.164 4.518 4.340 0.023 0.000 0.271 85 L C -1.674 175.218 176.870 0.036 0.000 1.107 85 L CA -0.316 54.542 54.840 0.031 0.000 0.806 85 L CB 1.954 44.036 42.059 0.039 0.000 1.146 85 L HN -0.596 7.650 8.230 0.026 0.000 0.447 86 V N 4.791 124.725 119.914 0.032 0.000 2.326 86 V HA 0.247 4.496 4.120 0.026 -0.113 0.281 86 V C -0.972 175.140 176.094 0.029 0.000 1.015 86 V CA -0.903 61.412 62.300 0.025 0.000 0.823 86 V CB 1.117 32.948 31.823 0.014 0.000 1.009 86 V HN 0.080 8.355 8.190 0.028 -0.068 0.436 87 L N 8.599 129.840 121.223 0.030 0.000 2.278 87 L HA 0.261 4.626 4.340 0.042 0.000 0.287 87 L C -0.947 175.907 176.870 -0.026 0.000 1.072 87 L CA -1.553 53.297 54.840 0.015 0.000 0.819 87 L CB -1.587 40.475 42.059 0.004 0.000 1.176 87 L HN 1.423 9.562 8.230 0.030 0.110 0.435 88 S N 5.458 121.147 115.700 -0.019 0.000 2.410 88 S HA 0.331 4.920 4.470 -0.018 -0.129 0.304 88 S C -1.257 173.326 174.600 -0.028 0.000 1.095 88 S CA 0.312 58.501 58.200 -0.018 0.000 1.089 88 S CB 0.464 63.661 63.200 -0.006 0.000 0.968 88 S HN 0.831 9.038 8.310 -0.006 0.100 0.480 89 V N 2.831 122.728 119.914 -0.029 0.000 2.680 89 V HA 0.894 5.289 4.120 -0.008 -0.280 0.309 89 V C -1.788 174.338 176.094 0.053 0.000 1.052 89 V CA -2.950 59.339 62.300 -0.019 0.000 0.908 89 V CB 2.973 34.739 31.823 -0.094 0.000 1.001 89 V HN -0.223 7.949 8.190 -0.031 0.000 0.431 90 Y N 5.539 125.817 120.300 -0.036 0.000 2.352 90 Y HA 0.478 5.017 4.550 -0.018 0.000 0.326 90 Y C -1.888 174.010 175.900 -0.003 0.000 1.166 90 Y CA -2.082 56.010 58.100 -0.014 0.000 1.182 90 Y CB 2.231 40.691 38.460 -0.001 0.000 1.216 90 Y HN -0.467 7.930 8.280 0.195 0.000 0.474 91 S N 5.304 120.555 115.700 -0.748 0.000 2.542 91 S HA 0.306 4.366 4.470 -0.684 0.000 0.293 91 S C -2.053 172.026 174.600 -0.868 0.000 1.089 91 S CA -1.343 56.428 58.200 -0.715 0.000 0.961 91 S CB 2.807 65.833 63.200 -0.291 0.000 1.062 91 S HN -0.468 7.609 8.310 -0.388 0.000 0.483 92 A N 3.568 126.040 122.820 -0.580 0.000 2.702 92 A HA 0.341 4.559 4.320 -0.169 0.000 0.305 92 A C -0.746 176.762 177.584 -0.127 0.000 1.213 92 A CA -0.017 51.858 52.037 -0.269 0.000 0.745 92 A CB -0.153 18.766 19.000 -0.136 0.000 1.161 92 A HN 0.453 8.332 8.150 -0.451 0.000 0.445 93 G N 2.049 110.797 108.800 -0.086 0.000 2.348 93 G HA2 -0.156 3.786 3.960 -0.031 0.000 0.606 93 G HA3 -0.156 3.772 3.960 -0.054 0.000 0.606 93 G C -2.273 172.596 174.900 -0.052 0.000 1.466 93 G CA -0.522 44.547 45.100 -0.053 0.000 0.950 93 G HN -0.098 8.143 8.290 -0.081 0.000 0.657 94 R N -0.697 119.783 120.500 -0.033 0.000 2.807 94 R HA 0.418 4.736 4.340 -0.037 0.000 0.276 94 R C -0.661 175.625 176.300 -0.024 0.000 0.979 94 R CA -0.909 55.173 56.100 -0.029 0.000 0.928 94 R CB 0.644 30.932 30.300 -0.020 0.000 1.191 94 R HN -0.062 8.193 8.270 -0.025 0.000 0.471 95 I N -1.619 118.937 120.570 -0.023 0.000 2.947 95 I HA 0.379 4.539 4.170 -0.018 0.000 0.314 95 I C -0.494 175.614 176.117 -0.014 0.000 1.028 95 I CA -2.098 59.191 61.300 -0.019 0.000 1.077 95 I CB 1.704 39.691 38.000 -0.020 0.000 1.274 95 I HN -0.177 8.019 8.210 -0.025 0.000 0.485 96 S N 0.822 116.515 115.700 -0.012 0.000 2.523 96 S HA 0.196 4.660 4.470 -0.009 0.000 0.275 96 S C -0.295 174.300 174.600 -0.009 0.000 1.281 96 S CA -0.304 57.891 58.200 -0.009 0.000 1.050 96 S CB 0.385 63.581 63.200 -0.007 0.000 0.937 96 S HN 0.230 8.533 8.310 -0.012 0.000 0.492 97 G N 2.541 111.337 108.800 -0.008 0.000 2.225 97 G HA2 -0.165 3.792 3.960 -0.006 0.000 0.203 97 G HA3 -0.165 3.791 3.960 -0.008 0.000 0.203 97 G C -3.139 171.756 174.900 -0.007 0.000 1.335 97 G CA -0.516 44.580 45.100 -0.007 0.000 1.183 97 G HN 0.078 8.364 8.290 -0.007 0.000 0.488 98 P HA 0.190 4.606 4.420 -0.006 0.000 0.281 98 P C -1.489 175.806 177.300 -0.009 0.000 1.286 98 P CA -0.129 62.967 63.100 -0.007 0.000 0.772 98 P CB 0.075 31.771 31.700 -0.007 0.000 0.862 99 S N 2.934 118.629 115.700 -0.008 0.000 3.369 99 S HA 0.123 4.586 4.470 -0.011 0.000 0.251 99 S C 0.546 175.142 174.600 -0.007 0.000 1.093 99 S CA 0.853 59.047 58.200 -0.010 0.000 0.952 99 S CB 1.030 64.223 63.200 -0.011 0.000 0.965 99 S HN 0.406 8.712 8.310 -0.007 0.000 0.436 100 S N 0.961 116.658 115.700 -0.006 0.000 2.748 100 S HA 0.052 4.520 4.470 -0.004 0.000 0.241 100 S C 0.641 175.239 174.600 -0.003 0.000 1.064 100 S CA 0.777 58.974 58.200 -0.004 0.000 0.892 100 S CB 0.818 64.017 63.200 -0.003 0.000 0.810 100 S HN 0.242 8.549 8.310 -0.006 0.000 0.555 101 G N 0.000 108.798 108.800 -0.003 0.000 5.446 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 101 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 101 G HN 0.000 8.288 8.290 -0.004 0.000 0.925