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 2yuv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAAF AKILDPAYQV DKGGRVRFVV ELADPKLEVK WYKNGQEIRP DATA SEQUENCE STKYIFEHKG CQRILFINNC QMTDDSEYYV TAGDEKCSTE LFVRSGPSSG 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 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.382 116.085 115.700 0.005 0.000 2.401 2 S HA -0.152 4.321 4.470 0.006 0.000 0.236 2 S C 0.429 175.034 174.600 0.007 0.000 1.058 2 S CA 1.544 59.748 58.200 0.006 0.000 1.151 2 S CB 0.438 63.641 63.200 0.006 0.000 1.049 2 S HN -0.111 8.202 8.310 0.005 0.000 0.432 3 S N -0.235 115.470 115.700 0.007 0.000 2.736 3 S HA 0.189 4.665 4.470 0.009 0.000 0.285 3 S C -0.459 174.145 174.600 0.008 0.000 1.163 3 S CA -0.074 58.131 58.200 0.009 0.000 1.025 3 S CB 0.092 63.298 63.200 0.010 0.000 1.030 3 S HN -0.310 8.004 8.310 0.007 0.000 0.486 4 G N 3.350 112.154 108.800 0.007 0.000 2.911 4 G HA2 0.329 4.292 3.960 0.005 0.000 0.299 4 G HA3 0.329 4.291 3.960 0.004 0.000 0.299 4 G C -0.556 174.347 174.900 0.004 0.000 1.283 4 G CA 0.278 45.381 45.100 0.005 0.000 0.805 4 G HN -0.251 8.044 8.290 0.008 0.000 0.548 5 S N -0.010 115.691 115.700 0.001 0.000 2.699 5 S HA 0.003 4.472 4.470 -0.002 0.000 0.251 5 S C -0.162 174.437 174.600 -0.002 0.000 1.179 5 S CA -0.136 58.063 58.200 -0.002 0.000 1.200 5 S CB -0.014 63.182 63.200 -0.006 0.000 0.848 5 S HN -0.022 8.288 8.310 0.001 0.000 0.472 6 S N 1.953 117.654 115.700 0.001 0.000 2.528 6 S HA 0.056 4.525 4.470 -0.000 0.000 0.303 6 S C 0.202 174.805 174.600 0.005 0.000 1.123 6 S CA 0.022 58.224 58.200 0.002 0.000 1.138 6 S CB -0.424 62.777 63.200 0.002 0.000 0.984 6 S HN -0.691 7.519 8.310 0.003 0.102 0.474 7 G N 5.807 114.610 108.800 0.005 0.000 2.452 7 G HA2 -0.204 3.762 3.960 0.009 0.000 0.275 7 G HA3 -0.204 3.763 3.960 0.011 0.000 0.275 7 G C -1.631 173.280 174.900 0.018 0.000 1.131 7 G CA 0.138 45.245 45.100 0.010 0.000 1.031 7 G HN 0.206 8.496 8.290 0.001 0.000 0.511 8 A N -1.382 121.446 122.820 0.013 0.000 2.534 8 A HA 0.082 4.768 4.320 0.044 -0.339 0.300 8 A C -2.219 175.362 177.584 -0.004 0.000 1.054 8 A CA 0.192 52.242 52.037 0.023 0.000 0.858 8 A CB 1.526 20.540 19.000 0.024 0.000 1.333 8 A HN -0.494 7.658 8.150 0.003 0.000 0.391 9 A N 1.575 124.389 122.820 -0.011 0.000 1.975 9 A HA 0.466 4.713 4.320 -0.122 0.000 0.197 9 A C -0.748 176.707 177.584 -0.215 0.000 1.537 9 A CA -0.009 51.946 52.037 -0.138 0.000 0.972 9 A CB 2.399 21.269 19.000 -0.216 0.000 1.019 9 A HN 0.454 8.966 8.150 0.051 -0.331 0.488 10 F N -1.118 118.829 119.950 -0.004 0.000 2.390 10 F HA 0.276 4.920 4.527 -0.006 -0.120 0.361 10 F C 0.271 176.073 175.800 0.004 0.000 1.124 10 F CA -0.315 57.681 58.000 -0.006 0.000 1.149 10 F CB 0.776 39.766 39.000 -0.017 0.000 1.160 10 F HN -0.858 7.744 8.300 0.188 -0.189 0.501 11 A N 6.062 128.979 122.820 0.161 0.000 2.014 11 A HA -0.129 4.242 4.320 0.085 0.000 0.218 11 A C -0.526 177.128 177.584 0.117 0.000 1.163 11 A CA 1.364 53.466 52.037 0.108 0.000 0.652 11 A CB 0.582 19.626 19.000 0.074 0.000 0.808 11 A HN 0.081 8.309 8.150 0.131 0.000 0.449 12 K N -1.315 119.177 120.400 0.154 0.000 2.652 12 K HA 0.221 4.592 4.320 0.084 0.000 0.249 12 K C -1.686 174.967 176.600 0.089 0.000 0.986 12 K CA -0.783 55.569 56.287 0.108 0.000 0.867 12 K CB 1.282 33.838 32.500 0.094 0.000 1.201 12 K HN -0.796 7.563 8.250 0.219 0.023 0.450 13 I N 0.790 121.375 120.570 0.025 0.000 2.945 13 I HA -0.009 4.034 4.170 -0.212 0.000 0.292 13 I C -0.336 175.771 176.117 -0.018 0.000 1.093 13 I CA -1.210 60.040 61.300 -0.084 0.000 1.336 13 I CB 0.718 38.654 38.000 -0.106 0.000 1.435 13 I HN -0.031 8.201 8.210 0.037 0.000 0.593 14 L N 1.517 122.717 121.223 -0.039 0.000 2.452 14 L HA -0.162 4.312 4.340 0.224 0.000 0.267 14 L C 0.547 177.528 176.870 0.186 0.000 1.188 14 L CA 0.035 54.961 54.840 0.144 0.000 0.821 14 L CB -0.041 42.078 42.059 0.100 0.000 1.102 14 L HN -0.173 7.958 8.230 -0.166 0.000 0.470 15 D N 1.612 122.164 120.400 0.253 0.000 2.406 15 D HA -0.051 4.586 4.640 -0.004 0.000 0.234 15 D C -0.179 176.199 176.300 0.130 0.000 1.196 15 D CA 0.155 54.166 54.000 0.018 0.000 0.881 15 D CB 0.343 40.874 40.800 -0.448 0.000 1.205 15 D HN -0.481 8.136 8.370 0.412 0.000 0.453 16 P HA -0.139 4.341 4.420 0.100 0.000 0.230 16 P C -1.521 175.882 177.300 0.171 0.000 1.158 16 P CA 0.812 63.972 63.100 0.100 0.000 0.769 16 P CB 0.722 32.459 31.700 0.062 0.000 0.807 17 A N -5.119 117.810 122.820 0.181 0.000 2.560 17 A HA 0.154 4.887 4.320 0.386 -0.181 0.300 17 A C -2.120 175.612 177.584 0.246 0.000 1.062 17 A CA -0.380 51.851 52.037 0.324 0.000 0.767 17 A CB 1.626 20.869 19.000 0.405 0.000 1.288 17 A HN -0.966 7.155 8.150 0.056 0.062 0.396 18 Y N 1.090 121.550 120.300 0.267 0.000 2.568 18 Y HA 0.193 4.836 4.550 0.156 0.000 0.327 18 Y C -1.030 175.014 175.900 0.240 0.000 1.163 18 Y CA -1.006 57.218 58.100 0.207 0.000 1.219 18 Y CB 4.295 42.870 38.460 0.191 0.000 1.308 18 Y HN 0.432 9.081 8.280 0.615 0.000 0.503 19 Q N -1.857 118.113 119.800 0.284 0.000 2.281 19 Q HA 0.718 5.476 4.340 0.285 -0.247 0.263 19 Q C -1.241 174.837 176.000 0.129 0.000 0.989 19 Q CA -0.686 55.246 55.803 0.215 0.000 0.852 19 Q CB 2.921 31.745 28.738 0.144 0.000 1.337 19 Q HN 0.174 8.585 8.270 0.235 0.000 0.418 20 V N 3.037 123.020 119.914 0.114 0.000 3.159 20 V HA 0.329 4.476 4.120 0.045 0.000 0.308 20 V C -2.458 173.670 176.094 0.056 0.000 1.190 20 V CA -2.236 60.100 62.300 0.059 0.000 1.037 20 V CB 4.858 36.695 31.823 0.023 0.000 1.060 20 V HN 0.127 8.406 8.190 0.149 0.000 0.437 21 D N 1.444 121.864 120.400 0.033 0.000 2.329 21 D HA -0.004 4.658 4.640 0.037 0.000 0.246 21 D C -1.079 175.238 176.300 0.027 0.000 1.111 21 D CA -0.943 53.075 54.000 0.029 0.000 0.941 21 D CB 1.003 41.812 40.800 0.016 0.000 1.169 21 D HN 0.101 8.484 8.370 0.022 0.000 0.441 22 K N 1.232 121.649 120.400 0.029 0.000 2.455 22 K HA -0.412 4.088 4.320 0.035 -0.158 0.269 22 K C 1.226 177.834 176.600 0.012 0.000 0.972 22 K CA 1.476 57.779 56.287 0.026 0.000 0.938 22 K CB 0.410 32.925 32.500 0.025 0.000 0.931 22 K HN 0.094 8.361 8.250 0.029 0.000 0.507 23 G N 1.859 110.665 108.800 0.009 0.000 2.439 23 G HA2 -0.362 3.548 3.960 -0.006 0.000 0.305 23 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.305 23 G C -0.397 174.496 174.900 -0.012 0.000 0.966 23 G CA 0.559 45.657 45.100 -0.003 0.000 0.890 23 G HN 0.202 8.447 8.290 0.016 0.054 0.513 24 G N -1.495 107.299 108.800 -0.010 0.000 2.849 24 G HA2 0.195 4.143 3.960 -0.021 0.000 0.174 24 G HA3 0.195 4.365 3.960 -0.010 -0.215 0.174 24 G C -2.567 172.315 174.900 -0.030 0.000 1.370 24 G CA -1.554 43.535 45.100 -0.017 0.000 1.040 24 G HN -0.602 7.646 8.290 -0.000 0.042 0.582 25 R N -0.385 120.097 120.500 -0.030 0.000 2.522 25 R HA 0.681 5.256 4.340 -0.049 -0.264 0.283 25 R C -0.520 175.756 176.300 -0.040 0.000 1.074 25 R CA -1.007 55.074 56.100 -0.031 0.000 0.925 25 R CB 2.891 33.178 30.300 -0.021 0.000 1.205 25 R HN 0.142 8.399 8.270 -0.022 0.000 0.436 26 V N 0.434 120.267 119.914 -0.134 0.000 3.134 26 V HA 0.345 4.331 4.120 -0.223 0.000 0.313 26 V C -2.022 173.804 176.094 -0.445 0.000 1.069 26 V CA -1.260 60.837 62.300 -0.338 0.000 1.048 26 V CB 2.557 34.002 31.823 -0.631 0.000 1.119 26 V HN -0.135 7.972 8.190 -0.138 0.000 0.461 27 R N 1.528 121.637 120.500 -0.651 0.000 2.435 27 R HA 0.314 4.046 4.340 -1.195 -0.109 0.308 27 R C -1.351 174.486 176.300 -0.771 0.000 0.975 27 R CA -0.701 54.950 56.100 -0.748 0.000 0.867 27 R CB 1.911 32.059 30.300 -0.253 0.000 1.171 27 R HN 0.043 7.952 8.270 -0.601 0.000 0.470 28 F N 7.612 127.243 119.950 -0.532 0.000 2.403 28 F HA 0.296 4.734 4.527 -0.147 0.000 0.355 28 F C -1.524 174.247 175.800 -0.050 0.000 1.119 28 F CA -1.839 56.013 58.000 -0.246 0.000 1.007 28 F CB 1.961 40.845 39.000 -0.194 0.000 1.194 28 F HN 0.862 8.628 8.300 -0.889 0.000 0.443 29 V N 4.240 124.297 119.914 0.239 0.000 2.628 29 V HA 0.610 5.032 4.120 0.210 -0.176 0.306 29 V C -1.661 174.569 176.094 0.227 0.000 1.045 29 V CA -1.592 60.829 62.300 0.202 0.000 0.905 29 V CB 2.971 34.862 31.823 0.114 0.000 0.997 29 V HN 0.469 8.830 8.190 0.286 0.000 0.436 30 V N -1.537 118.512 119.914 0.224 0.000 2.888 30 V HA 0.676 5.004 4.120 0.152 -0.117 0.309 30 V C -1.925 174.290 176.094 0.202 0.000 1.114 30 V CA -3.217 59.194 62.300 0.185 0.000 0.940 30 V CB 3.345 35.244 31.823 0.126 0.000 1.021 30 V HN 0.218 8.560 8.190 0.253 0.000 0.426 31 E N 3.333 123.651 120.200 0.197 0.000 2.202 31 E HA 0.664 5.248 4.350 0.135 -0.152 0.272 31 E C -0.705 175.981 176.600 0.143 0.000 0.951 31 E CA -1.850 54.642 56.400 0.152 0.000 0.813 31 E CB 2.899 32.668 29.700 0.116 0.000 1.151 31 E HN -0.295 8.185 8.360 0.201 0.000 0.398 32 L N 1.088 122.345 121.223 0.055 0.000 2.362 32 L HA 0.404 4.797 4.340 -0.114 -0.122 0.275 32 L C -0.304 176.546 176.870 -0.034 0.000 0.998 32 L CA -1.380 53.430 54.840 -0.050 0.000 0.820 32 L CB 1.656 43.658 42.059 -0.096 0.000 1.270 32 L HN -0.017 8.250 8.230 0.062 0.000 0.415 33 A N 3.791 126.577 122.820 -0.057 0.000 1.986 33 A HA -0.293 4.024 4.320 -0.005 0.000 0.220 33 A C -0.212 177.354 177.584 -0.029 0.000 1.171 33 A CA 2.263 54.282 52.037 -0.030 0.000 0.640 33 A CB 0.378 19.357 19.000 -0.036 0.000 0.811 33 A HN 0.682 8.773 8.150 -0.099 0.000 0.451 34 D N -6.466 113.904 120.400 -0.050 0.000 2.837 34 D HA 0.306 4.935 4.640 -0.019 0.000 0.220 34 D C -1.688 174.588 176.300 -0.040 0.000 1.236 34 D CA -1.603 52.375 54.000 -0.036 0.000 0.838 34 D CB 2.769 43.547 40.800 -0.037 0.000 1.647 34 D HN -0.600 7.693 8.370 -0.081 0.028 0.486 35 P HA -0.115 4.300 4.420 -0.009 0.000 0.223 35 P C 0.203 177.488 177.300 -0.025 0.000 1.151 35 P CA 0.828 63.919 63.100 -0.014 0.000 0.787 35 P CB 0.577 32.277 31.700 0.001 0.000 0.788 36 K N -2.374 118.008 120.400 -0.029 0.000 2.074 36 K HA -0.198 4.107 4.320 -0.025 0.000 0.209 36 K C 0.331 176.908 176.600 -0.040 0.000 1.048 36 K CA 1.190 57.459 56.287 -0.030 0.000 0.926 36 K CB -0.650 31.833 32.500 -0.029 0.000 0.713 36 K HN 0.253 8.446 8.250 -0.027 0.040 0.444 37 L N -0.987 120.201 121.223 -0.059 0.000 2.473 37 L HA -0.013 4.290 4.340 -0.062 0.000 0.268 37 L C -0.328 176.505 176.870 -0.062 0.000 1.215 37 L CA -0.384 54.410 54.840 -0.077 0.000 0.823 37 L CB 0.533 42.510 42.059 -0.137 0.000 1.099 37 L HN -0.773 7.409 8.230 -0.064 0.009 0.483 38 E N 0.199 120.369 120.200 -0.051 0.000 2.207 38 E HA 0.218 4.562 4.350 -0.010 0.000 0.270 38 E C -0.773 175.823 176.600 -0.007 0.000 0.927 38 E CA -1.276 55.114 56.400 -0.018 0.000 0.799 38 E CB 2.254 31.953 29.700 -0.002 0.000 1.172 38 E HN 0.099 8.426 8.360 -0.054 0.000 0.404 39 V N -0.727 119.211 119.914 0.040 0.000 2.547 39 V HA 0.945 5.314 4.120 0.044 -0.223 0.299 39 V C -0.088 176.061 176.094 0.093 0.000 1.040 39 V CA -2.395 59.947 62.300 0.071 0.000 0.913 39 V CB 1.928 33.835 31.823 0.140 0.000 0.992 39 V HN 0.164 8.388 8.190 0.056 0.000 0.449 40 K N 4.510 124.923 120.400 0.022 0.000 2.535 40 K HA 0.356 4.698 4.320 0.037 0.000 0.250 40 K C -1.453 174.982 176.600 -0.276 0.000 0.948 40 K CA -0.807 55.452 56.287 -0.046 0.000 0.796 40 K CB 3.963 36.490 32.500 0.046 0.000 1.216 40 K HN -0.339 7.902 8.250 -0.014 0.000 0.432 41 W N 2.374 123.441 121.300 -0.388 0.000 2.417 41 W HA 0.113 4.587 4.660 -0.310 0.000 0.317 41 W C -0.721 175.318 176.519 -0.799 0.000 1.121 41 W CA -0.671 56.428 57.345 -0.408 0.000 1.208 41 W CB 1.679 31.032 29.460 -0.179 0.000 1.253 41 W HN 0.341 8.629 8.180 0.179 0.000 0.533 42 Y N -0.355 119.767 120.300 -0.296 0.000 2.524 42 Y HA 0.366 4.948 4.550 -0.180 -0.141 0.347 42 Y C -1.568 174.177 175.900 -0.257 0.000 1.005 42 Y CA -1.114 56.748 58.100 -0.396 0.000 1.025 42 Y CB 4.823 42.755 38.460 -0.881 0.000 1.275 42 Y HN -0.024 8.077 8.280 -0.299 0.000 0.460 43 K N 3.353 123.760 120.400 0.012 0.000 2.572 43 K HA 0.339 4.659 4.320 -0.332 -0.200 0.244 43 K C -0.300 176.265 176.600 -0.059 0.000 0.965 43 K CA -1.310 54.889 56.287 -0.147 0.000 0.943 43 K CB 1.914 34.330 32.500 -0.140 0.000 1.154 43 K HN 0.610 8.797 8.250 0.073 0.107 0.447 44 N N 7.152 125.826 118.700 -0.042 0.000 2.758 44 N HA -0.363 4.630 4.740 -0.013 -0.261 0.248 44 N C -0.292 175.259 175.510 0.068 0.000 1.076 44 N CA 1.164 54.211 53.050 -0.005 0.000 0.696 44 N CB -0.729 37.730 38.487 -0.048 0.000 0.979 44 N HN 0.526 8.869 8.380 -0.062 0.000 0.550 45 G N -5.541 103.372 108.800 0.190 0.000 2.246 45 G HA2 -0.463 3.640 3.960 0.239 0.000 0.273 45 G HA3 -0.463 3.535 3.960 0.063 0.000 0.273 45 G C -1.761 173.227 174.900 0.146 0.000 1.055 45 G CA 0.400 45.596 45.100 0.160 0.000 0.851 45 G HN 0.364 8.859 8.290 0.342 0.000 0.500 46 Q N -1.634 118.289 119.800 0.205 0.000 2.263 46 Q HA 0.216 4.661 4.340 0.174 0.000 0.266 46 Q C -1.364 174.786 176.000 0.249 0.000 1.002 46 Q CA -1.777 54.136 55.803 0.184 0.000 0.790 46 Q CB 3.027 31.823 28.738 0.096 0.000 1.272 46 Q HN -0.295 8.114 8.270 0.232 0.000 0.435 47 E N 6.140 126.521 120.200 0.302 0.000 2.465 47 E HA -0.213 4.140 4.350 -0.208 -0.128 0.260 47 E C -0.564 175.981 176.600 -0.092 0.000 0.980 47 E CA 0.748 57.183 56.400 0.059 0.000 0.927 47 E CB 0.512 30.267 29.700 0.092 0.000 0.934 47 E HN 0.321 8.857 8.360 0.293 0.000 0.459 48 I N 6.802 127.234 120.570 -0.229 0.000 2.396 48 I HA -0.007 4.017 4.170 -0.243 0.000 0.292 48 I C -0.639 175.344 176.117 -0.223 0.000 0.999 48 I CA -0.005 61.130 61.300 -0.276 0.000 1.310 48 I CB 0.726 38.456 38.000 -0.450 0.000 1.404 48 I HN -0.158 7.834 8.210 -0.364 0.000 0.496 49 R N 5.682 126.080 120.500 -0.170 0.000 2.474 49 R HA 0.369 4.587 4.340 -0.203 0.000 0.295 49 R C -2.485 173.825 176.300 0.018 0.000 0.980 49 R CA -3.569 52.467 56.100 -0.107 0.000 0.934 49 R CB 0.355 30.639 30.300 -0.027 0.000 1.101 49 R HN 0.158 8.335 8.270 -0.154 0.000 0.469 50 P HA -0.069 4.627 4.420 0.460 0.000 0.270 50 P C -1.327 176.069 177.300 0.160 0.000 1.242 50 P CA -0.052 63.088 63.100 0.066 0.000 0.768 50 P CB 0.210 31.764 31.700 -0.243 0.000 0.820 51 S N 3.109 118.975 115.700 0.276 0.000 2.625 51 S HA 0.269 4.807 4.470 0.113 0.000 0.271 51 S C 0.371 175.044 174.600 0.122 0.000 1.161 51 S CA -1.762 56.538 58.200 0.167 0.000 0.820 51 S CB 1.938 65.234 63.200 0.161 0.000 1.137 51 S HN -0.460 8.108 8.310 0.430 0.000 0.470 52 T N 0.780 115.367 114.554 0.054 0.000 2.718 52 T HA -0.308 4.050 4.350 0.013 0.000 0.266 52 T C 0.645 175.327 174.700 -0.031 0.000 1.033 52 T CA 2.956 65.061 62.100 0.009 0.000 1.151 52 T CB -0.488 68.375 68.868 -0.008 0.000 0.853 52 T HN 0.237 8.507 8.240 0.050 0.000 0.466 53 K N -0.900 119.455 120.400 -0.074 0.000 2.062 53 K HA -0.109 4.094 4.320 -0.194 0.000 0.205 53 K C 0.152 176.561 176.600 -0.317 0.000 1.051 53 K CA 1.487 57.629 56.287 -0.241 0.000 0.941 53 K CB 0.357 32.627 32.500 -0.383 0.000 0.719 53 K HN -0.212 8.001 8.250 -0.033 0.017 0.440 54 Y N -2.613 117.705 120.300 0.030 0.000 2.385 54 Y HA 0.512 5.218 4.550 -0.119 -0.227 0.341 54 Y C -0.134 175.776 175.900 0.016 0.000 0.965 54 Y CA -1.571 56.516 58.100 -0.021 0.000 1.180 54 Y CB 0.582 39.099 38.460 0.094 0.000 1.139 54 Y HN -0.354 7.886 8.280 0.084 0.090 0.502 55 I N 4.654 125.249 120.570 0.042 0.000 2.306 55 I HA 0.164 4.426 4.170 0.153 0.000 0.288 55 I C -1.452 174.637 176.117 -0.046 0.000 1.036 55 I CA -1.507 59.841 61.300 0.081 0.000 1.221 55 I CB -0.812 37.250 38.000 0.102 0.000 1.385 55 I HN 0.389 8.590 8.210 -0.014 0.000 0.472 56 F N 8.366 128.312 119.950 -0.007 0.000 2.390 56 F HA 0.309 4.905 4.527 -0.140 -0.153 0.361 56 F C 0.202 176.020 175.800 0.031 0.000 1.124 56 F CA -0.586 57.387 58.000 -0.045 0.000 1.149 56 F CB 0.436 39.409 39.000 -0.046 0.000 1.160 56 F HN 0.310 8.872 8.300 0.436 0.000 0.501 57 E N 5.656 125.944 120.200 0.147 0.000 2.165 57 E HA 0.410 4.786 4.350 0.043 0.000 0.266 57 E C -1.623 175.058 176.600 0.135 0.000 0.889 57 E CA -1.650 54.809 56.400 0.098 0.000 0.756 57 E CB 2.519 32.279 29.700 0.100 0.000 1.131 57 E HN 0.235 8.626 8.360 0.052 0.000 0.411 58 H N 3.247 122.395 119.070 0.130 0.000 2.511 58 H HA 0.722 5.511 4.556 0.140 -0.148 0.328 58 H C -0.685 174.698 175.328 0.092 0.000 1.044 58 H CA -2.041 54.080 56.048 0.121 0.000 1.212 58 H CB 0.915 30.744 29.762 0.111 0.000 1.428 58 H HN 0.488 8.587 8.280 -0.302 0.000 0.483 59 K N 6.835 127.338 120.400 0.172 0.000 2.656 59 K HA 0.199 4.586 4.320 0.112 0.000 0.241 59 K C -0.186 176.490 176.600 0.128 0.000 0.967 59 K CA -0.566 55.791 56.287 0.117 0.000 0.946 59 K CB 1.428 33.967 32.500 0.065 0.000 1.164 59 K HN 0.194 8.562 8.250 0.197 0.000 0.459 60 G N 5.824 114.704 108.800 0.133 0.000 2.774 60 G HA2 -0.437 3.575 3.960 0.087 0.000 0.342 60 G HA3 -0.437 3.569 3.960 0.077 0.000 0.342 60 G C 0.121 175.074 174.900 0.089 0.000 1.185 60 G CA 1.910 47.067 45.100 0.095 0.000 0.956 60 G HN 0.538 8.925 8.290 0.162 0.000 0.561 61 C N 5.588 124.934 119.300 0.077 0.000 2.513 61 C HA 0.208 4.706 4.460 0.064 0.000 0.281 61 C C -2.146 172.897 174.990 0.090 0.000 1.501 61 C CA -1.190 57.869 59.018 0.068 0.000 1.749 61 C CB -1.336 26.431 27.740 0.045 0.000 2.955 61 C HN -0.115 8.159 8.230 0.074 0.000 0.532 62 Q N 0.422 120.294 119.800 0.119 0.000 2.315 62 Q HA 0.703 5.305 4.340 0.143 -0.176 0.273 62 Q C -2.156 173.956 176.000 0.186 0.000 1.053 62 Q CA -0.776 55.112 55.803 0.141 0.000 0.817 62 Q CB 4.177 32.986 28.738 0.120 0.000 1.326 62 Q HN -0.046 8.234 8.270 0.127 0.067 0.423 63 R N 5.072 125.712 120.500 0.233 0.000 2.435 63 R HA 0.776 5.458 4.340 0.280 -0.175 0.308 63 R C -0.952 175.540 176.300 0.321 0.000 0.975 63 R CA -2.317 53.972 56.100 0.316 0.000 0.867 63 R CB 1.823 32.383 30.300 0.434 0.000 1.171 63 R HN 0.714 9.121 8.270 0.228 0.000 0.470 64 I N 3.951 124.614 120.570 0.154 0.000 2.498 64 I HA 0.725 5.110 4.170 0.011 -0.208 0.301 64 I C -1.348 174.546 176.117 -0.371 0.000 0.984 64 I CA -1.332 59.939 61.300 -0.049 0.000 1.204 64 I CB 2.562 40.538 38.000 -0.041 0.000 1.362 64 I HN 0.741 9.042 8.210 0.150 0.000 0.471 65 L N 3.789 124.569 121.223 -0.738 0.000 2.470 65 L HA 0.834 4.855 4.340 -0.933 -0.242 0.268 65 L C -2.407 173.924 176.870 -0.899 0.000 0.964 65 L CA -1.433 52.774 54.840 -1.055 0.000 0.839 65 L CB 3.838 44.697 42.059 -1.999 0.000 1.276 65 L HN 0.788 8.524 8.230 -0.644 0.108 0.403 66 F N 5.320 125.028 119.950 -0.404 0.000 2.482 66 F HA 0.593 5.128 4.527 -0.320 -0.200 0.331 66 F C -0.374 175.275 175.800 -0.251 0.000 1.115 66 F CA -1.662 56.163 58.000 -0.291 0.000 0.955 66 F CB 3.723 42.590 39.000 -0.221 0.000 1.136 66 F HN -0.125 8.025 8.300 -0.250 0.000 0.452 67 I N 4.067 124.586 120.570 -0.085 0.000 2.390 67 I HA 0.450 4.675 4.170 -0.275 -0.219 0.283 67 I C -1.196 174.841 176.117 -0.134 0.000 1.016 67 I CA -1.385 59.817 61.300 -0.163 0.000 1.151 67 I CB 1.275 39.214 38.000 -0.103 0.000 1.293 67 I HN -0.185 7.952 8.210 -0.123 0.000 0.458 68 N N 7.256 125.861 118.700 -0.158 0.000 2.483 68 N HA 0.250 5.105 4.740 -0.080 -0.163 0.269 68 N C -0.155 175.291 175.510 -0.106 0.000 1.209 68 N CA 0.087 53.071 53.050 -0.110 0.000 0.969 68 N CB 1.342 39.767 38.487 -0.103 0.000 1.173 68 N HN -0.144 8.108 8.380 -0.213 0.000 0.475 69 N N -4.912 113.748 118.700 -0.066 0.000 2.783 69 N HA -0.405 4.316 4.740 -0.033 0.000 0.247 69 N C -1.011 174.484 175.510 -0.026 0.000 1.089 69 N CA 0.925 53.948 53.050 -0.045 0.000 0.690 69 N CB -2.250 36.205 38.487 -0.054 0.000 0.991 69 N HN 0.038 8.384 8.380 -0.058 0.000 0.552 70 C N -0.488 118.802 119.300 -0.017 0.000 2.667 70 C HA -0.256 4.219 4.460 0.025 0.000 0.385 70 C C -1.246 173.762 174.990 0.029 0.000 1.299 70 C CA 1.974 61.000 59.018 0.014 0.000 1.554 70 C CB -1.723 26.024 27.740 0.012 0.000 2.275 70 C HN -0.178 8.085 8.230 -0.026 -0.049 0.588 71 Q N 5.090 124.914 119.800 0.040 0.000 2.257 71 Q HA 0.326 4.688 4.340 0.037 0.000 0.262 71 Q C 0.228 176.264 176.000 0.060 0.000 0.997 71 Q CA -1.958 53.870 55.803 0.042 0.000 0.873 71 Q CB 3.048 31.805 28.738 0.032 0.000 1.312 71 Q HN 0.385 8.986 8.270 0.043 -0.304 0.450 72 M N 5.746 125.382 119.600 0.059 0.000 2.143 72 M HA -0.350 4.319 4.480 0.087 -0.136 0.258 72 M C 0.283 176.624 176.300 0.067 0.000 1.071 72 M CA 3.980 59.322 55.300 0.071 0.000 1.088 72 M CB 0.060 32.697 32.600 0.062 0.000 1.360 72 M HN 0.439 8.759 8.290 0.050 0.000 0.404 73 T N -5.102 109.485 114.554 0.054 0.000 2.904 73 T HA -0.161 4.216 4.350 0.046 0.000 0.267 73 T C 0.254 174.987 174.700 0.055 0.000 1.059 73 T CA 1.663 63.792 62.100 0.048 0.000 1.137 73 T CB -0.132 68.759 68.868 0.039 0.000 0.879 73 T HN -0.125 8.126 8.240 0.049 0.017 0.467 74 D N -0.109 120.332 120.400 0.067 0.000 2.144 74 D HA -0.145 4.546 4.640 0.085 0.000 0.199 74 D C 0.463 176.832 176.300 0.116 0.000 0.984 74 D CA 1.974 56.029 54.000 0.092 0.000 0.834 74 D CB 0.208 41.066 40.800 0.098 0.000 0.955 74 D HN -0.470 7.819 8.370 0.062 0.118 0.465 75 D N 0.233 120.698 120.400 0.108 0.000 2.899 75 D HA -0.236 4.505 4.640 0.167 0.000 0.254 75 D C -1.547 174.776 176.300 0.038 0.000 1.320 75 D CA 1.807 55.869 54.000 0.104 0.000 0.929 75 D CB -0.628 40.220 40.800 0.079 0.000 1.148 75 D HN -0.568 7.845 8.370 0.097 0.014 0.571 76 S N 3.515 119.226 115.700 0.019 0.000 2.697 76 S HA 0.144 4.539 4.470 -0.125 0.000 0.289 76 S C -1.391 172.991 174.600 -0.364 0.000 1.149 76 S CA -0.977 57.107 58.200 -0.193 0.000 0.850 76 S CB 3.328 66.361 63.200 -0.278 0.000 1.151 76 S HN -0.271 8.156 8.310 0.195 0.000 0.491 77 E N -0.078 119.912 120.200 -0.349 0.000 2.313 77 E HA 0.090 4.482 4.350 -0.125 -0.118 0.276 77 E C -1.373 174.961 176.600 -0.442 0.000 1.031 77 E CA -0.180 56.068 56.400 -0.253 0.000 0.857 77 E CB 0.825 30.459 29.700 -0.110 0.000 1.040 77 E HN 0.145 8.347 8.360 -0.264 0.000 0.408 78 Y N 1.068 121.328 120.300 -0.066 0.000 2.462 78 Y HA 0.814 5.543 4.550 -0.049 -0.208 0.346 78 Y C -1.078 174.781 175.900 -0.068 0.000 0.976 78 Y CA -2.325 55.702 58.100 -0.122 0.000 1.044 78 Y CB 3.627 41.866 38.460 -0.368 0.000 1.230 78 Y HN -0.104 8.224 8.280 0.081 0.000 0.455 79 Y N -1.397 118.892 120.300 -0.017 0.000 2.401 79 Y HA 0.606 5.148 4.550 -0.192 -0.107 0.330 79 Y C -2.763 173.069 175.900 -0.114 0.000 1.071 79 Y CA -1.799 56.236 58.100 -0.108 0.000 1.049 79 Y CB 2.547 40.960 38.460 -0.079 0.000 1.239 79 Y HN 0.246 8.439 8.280 -0.145 0.000 0.437 80 V N 5.980 125.704 119.914 -0.318 0.000 2.547 80 V HA 0.914 5.029 4.120 -0.409 -0.240 0.299 80 V C -1.170 174.900 176.094 -0.040 0.000 1.040 80 V CA -3.054 58.998 62.300 -0.413 0.000 0.913 80 V CB 3.503 34.805 31.823 -0.868 0.000 0.992 80 V HN -0.033 7.956 8.190 -0.336 0.000 0.449 81 T N 5.288 119.949 114.554 0.179 0.000 2.856 81 T HA 0.529 5.249 4.350 0.429 -0.112 0.283 81 T C -1.832 173.065 174.700 0.328 0.000 1.008 81 T CA -2.662 59.646 62.100 0.346 0.000 0.997 81 T CB 2.238 71.272 68.868 0.276 0.000 0.992 81 T HN -0.026 8.267 8.240 0.089 0.000 0.454 82 A N 3.154 126.096 122.820 0.203 0.000 2.497 82 A HA 0.841 5.334 4.320 -0.127 -0.249 0.280 82 A C -0.419 177.027 177.584 -0.229 0.000 1.065 82 A CA -0.927 50.951 52.037 -0.265 0.000 0.781 82 A CB 2.188 20.526 19.000 -1.104 0.000 1.289 82 A HN 0.374 8.757 8.150 0.388 0.000 0.415 83 G N 6.656 115.387 108.800 -0.115 0.000 2.557 83 G HA2 -0.451 3.474 3.960 -0.058 0.000 0.292 83 G HA3 -0.451 3.441 3.960 -0.112 0.000 0.292 83 G C -0.541 174.344 174.900 -0.024 0.000 1.162 83 G CA 1.377 46.430 45.100 -0.078 0.000 0.964 83 G HN 0.513 8.755 8.290 -0.081 0.000 0.541 84 D N 5.007 125.396 120.400 -0.018 0.000 2.559 84 D HA 0.247 4.897 4.640 0.017 0.000 0.234 84 D C -0.629 175.697 176.300 0.044 0.000 1.226 84 D CA -0.162 53.845 54.000 0.012 0.000 0.830 84 D CB 0.162 40.963 40.800 0.002 0.000 1.028 84 D HN 0.264 8.609 8.370 -0.041 0.000 0.492 85 E N -0.755 119.498 120.200 0.088 0.000 2.429 85 E HA 0.379 4.802 4.350 0.122 0.000 0.276 85 E C -2.358 174.449 176.600 0.344 0.000 0.953 85 E CA -0.663 55.846 56.400 0.182 0.000 0.787 85 E CB 4.320 34.153 29.700 0.220 0.000 1.307 85 E HN -0.656 7.668 8.360 0.066 0.075 0.458 86 K N -0.259 120.291 120.400 0.249 0.000 2.587 86 K HA 0.744 5.301 4.320 0.220 -0.105 0.276 86 K C -1.940 174.602 176.600 -0.096 0.000 0.956 86 K CA -0.613 55.752 56.287 0.130 0.000 0.857 86 K CB 3.394 35.981 32.500 0.145 0.000 1.431 86 K HN 0.322 8.666 8.250 0.157 0.000 0.420 87 C N -0.759 118.374 119.300 -0.278 0.000 3.108 87 C HA 0.579 4.954 4.460 -0.141 0.000 0.321 87 C C -1.951 172.960 174.990 -0.130 0.000 1.357 87 C CA -2.911 55.968 59.018 -0.232 0.000 1.562 87 C CB 3.365 30.891 27.740 -0.357 0.000 2.003 87 C HN 0.414 8.410 8.230 -0.391 0.000 0.460 88 S N -1.457 114.192 115.700 -0.084 0.000 2.588 88 S HA 0.816 5.456 4.470 0.008 -0.165 0.275 88 S C -1.288 173.306 174.600 -0.010 0.000 1.130 88 S CA -0.919 57.269 58.200 -0.020 0.000 0.855 88 S CB 3.364 66.560 63.200 -0.007 0.000 1.116 88 S HN -0.077 8.181 8.310 -0.087 0.000 0.472 89 T N -0.000 114.562 114.554 0.015 0.000 2.816 89 T HA 0.315 4.721 4.350 0.094 0.000 0.299 89 T C -2.127 172.618 174.700 0.075 0.000 1.230 89 T CA -1.139 61.005 62.100 0.074 0.000 1.007 89 T CB 2.733 71.673 68.868 0.120 0.000 1.289 89 T HN 0.785 9.037 8.240 0.020 0.000 0.508 90 E N 2.493 122.753 120.200 0.100 0.000 2.210 90 E HA 0.337 4.656 4.350 -0.051 0.000 0.266 90 E C -2.088 174.463 176.600 -0.082 0.000 0.883 90 E CA -1.200 55.162 56.400 -0.064 0.000 0.761 90 E CB 2.386 31.963 29.700 -0.204 0.000 1.156 90 E HN 0.285 8.756 8.360 0.186 0.000 0.412 91 L N 3.458 124.633 121.223 -0.080 0.000 2.289 91 L HA 0.249 4.719 4.340 0.216 0.000 0.285 91 L C -2.018 174.719 176.870 -0.222 0.000 1.049 91 L CA -0.394 54.478 54.840 0.054 0.000 0.804 91 L CB 1.110 43.362 42.059 0.322 0.000 1.195 91 L HN -0.010 8.195 8.230 -0.042 0.000 0.428 92 F N 6.445 126.522 119.950 0.210 0.000 2.434 92 F HA 0.148 4.753 4.527 0.130 0.000 0.367 92 F C -1.820 174.047 175.800 0.112 0.000 1.093 92 F CA -1.495 56.590 58.000 0.141 0.000 1.085 92 F CB 1.218 40.288 39.000 0.117 0.000 1.322 92 F HN -0.116 8.364 8.300 0.299 0.000 0.452 93 V N 4.854 124.915 119.914 0.244 0.000 2.370 93 V HA 0.490 4.894 4.120 0.150 -0.194 0.279 93 V C -0.660 175.518 176.094 0.139 0.000 1.029 93 V CA -1.888 60.508 62.300 0.161 0.000 0.870 93 V CB 1.823 33.716 31.823 0.117 0.000 0.984 93 V HN 0.376 8.698 8.190 0.220 0.000 0.451 94 R N 8.905 129.470 120.500 0.108 0.000 2.649 94 R HA 0.070 4.462 4.340 0.088 0.000 0.270 94 R C -1.969 174.367 176.300 0.059 0.000 1.105 94 R CA 0.315 56.462 56.100 0.079 0.000 1.193 94 R CB 1.498 31.832 30.300 0.058 0.000 1.120 94 R HN -0.134 8.198 8.270 0.103 0.000 0.561 95 S N -1.566 114.162 115.700 0.047 0.000 2.605 95 S HA 0.132 4.622 4.470 0.033 0.000 0.279 95 S C -0.113 174.504 174.600 0.028 0.000 1.166 95 S CA -0.283 57.938 58.200 0.036 0.000 0.975 95 S CB 2.064 65.288 63.200 0.040 0.000 1.111 95 S HN 0.059 8.396 8.310 0.045 0.000 0.465 96 G N 4.430 113.243 108.800 0.021 0.000 2.699 96 G HA2 -0.131 3.838 3.960 0.014 0.000 0.686 96 G HA3 -0.131 3.839 3.960 0.017 0.000 0.686 96 G C -2.510 172.399 174.900 0.014 0.000 1.301 96 G CA -0.811 44.299 45.100 0.016 0.000 0.816 96 G HN -0.095 8.207 8.290 0.020 0.000 0.595 97 P HA 0.270 4.694 4.420 0.008 0.000 0.275 97 P C -1.332 175.973 177.300 0.008 0.000 1.270 97 P CA -0.577 62.528 63.100 0.008 0.000 0.791 97 P CB 0.894 32.598 31.700 0.006 0.000 1.089 98 S N -1.514 114.189 115.700 0.005 0.000 3.148 98 S HA 0.172 4.644 4.470 0.005 0.000 0.246 98 S C -0.128 174.473 174.600 0.002 0.000 1.041 98 S CA 0.526 58.729 58.200 0.004 0.000 0.813 98 S CB 0.383 63.584 63.200 0.002 0.000 0.813 98 S HN 0.058 8.371 8.310 0.004 0.000 0.546 99 S N -0.780 114.921 115.700 0.001 0.000 2.671 99 S HA 0.750 5.221 4.470 0.001 0.000 0.299 99 S C -0.468 174.133 174.600 0.001 0.000 1.116 99 S CA -0.885 57.316 58.200 0.001 0.000 0.912 99 S CB 2.172 65.371 63.200 -0.001 0.000 1.130 99 S HN 0.057 8.368 8.310 0.002 0.000 0.501 100 G N 0.000 108.800 108.800 0.001 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 100 G CA 0.000 45.100 45.100 0.000 0.000 0.502 100 G HN 0.000 8.290 8.290 0.000 0.000 0.925