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 1j5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANATVKMGSD SGALVFEPST VTIKAGEEVK WVNNKLSPHN IVFAADGVDA DATA SEQUENCE DTAAKLSHKG LAFAAGESFT STFTEPGTYT YYCEPHRGAG MVGKVVVD 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 A HA 0.000 4.292 4.320 -0.047 0.000 0.244 1 A C 0.000 177.541 177.584 -0.072 0.000 1.274 1 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 N N 0.632 119.282 118.700 -0.084 0.000 2.399 2 N HA 0.152 4.965 4.740 -0.125 -0.148 0.250 2 N C -0.994 174.426 175.510 -0.151 0.000 1.272 2 N CA -0.343 52.635 53.050 -0.120 0.000 0.928 2 N CB 0.761 39.179 38.487 -0.114 0.000 1.158 2 N HN -0.079 8.257 8.380 -0.073 0.000 0.463 3 A N -1.885 120.805 122.820 -0.216 0.000 2.288 3 A HA 0.337 4.548 4.320 -0.182 0.000 0.328 3 A C -1.823 175.570 177.584 -0.319 0.000 1.123 3 A CA -1.085 50.808 52.037 -0.239 0.000 0.861 3 A CB 1.951 20.799 19.000 -0.252 0.000 1.272 3 A HN 0.466 8.466 8.150 -0.251 0.000 0.490 4 T N -0.851 113.518 114.554 -0.308 0.000 2.894 4 T HA 0.783 4.948 4.350 -0.583 -0.164 0.309 4 T C -1.624 172.872 174.700 -0.339 0.000 1.208 4 T CA -1.439 60.430 62.100 -0.385 0.000 1.016 4 T CB 1.874 70.586 68.868 -0.260 0.000 1.192 4 T HN -0.228 7.872 8.240 -0.234 0.000 0.491 5 V N 4.176 123.834 119.914 -0.426 0.000 3.007 5 V HA 0.272 4.330 4.120 -0.104 0.000 0.311 5 V C -2.205 173.817 176.094 -0.119 0.000 1.120 5 V CA -1.644 60.529 62.300 -0.212 0.000 0.980 5 V CB 4.905 36.640 31.823 -0.147 0.000 1.033 5 V HN 0.486 8.327 8.190 -0.582 0.000 0.429 6 K N 1.930 122.322 120.400 -0.012 0.000 2.244 6 K HA 0.693 5.159 4.320 -0.029 -0.164 0.260 6 K C -0.005 176.615 176.600 0.033 0.000 0.951 6 K CA -2.163 54.125 56.287 0.002 0.000 0.826 6 K CB 1.952 34.457 32.500 0.007 0.000 1.108 6 K HN -0.059 8.210 8.250 0.033 0.000 0.433 7 M N 4.252 123.816 119.600 -0.059 0.000 3.070 7 M HA -0.091 4.276 4.480 -0.188 0.000 0.275 7 M C -0.718 175.591 176.300 0.015 0.000 1.510 7 M CA 0.757 55.906 55.300 -0.251 0.000 1.608 7 M CB -1.770 30.372 32.600 -0.762 0.000 1.266 7 M HN 0.679 8.819 8.290 -0.073 0.107 0.514 8 G N 2.139 111.083 108.800 0.241 0.000 2.697 8 G HA2 -0.291 4.229 3.960 0.309 0.000 0.686 8 G HA3 -0.291 3.884 3.960 0.356 -0.002 0.686 8 G C -1.151 173.860 174.900 0.185 0.000 1.179 8 G CA -0.798 44.477 45.100 0.291 0.000 0.765 8 G HN 0.072 8.492 8.290 0.278 0.038 0.649 9 S N 0.675 116.464 115.700 0.148 0.000 2.576 9 S HA 0.087 4.615 4.470 0.097 0.000 0.276 9 S C 1.050 175.701 174.600 0.085 0.000 1.339 9 S CA 0.142 58.402 58.200 0.101 0.000 1.039 9 S CB 1.111 64.358 63.200 0.077 0.000 0.902 9 S HN 0.129 8.429 8.310 0.147 0.098 0.516 10 D N 4.938 125.376 120.400 0.064 0.000 2.192 10 D HA -0.361 4.311 4.640 0.053 0.000 0.189 10 D C 1.473 177.804 176.300 0.051 0.000 1.007 10 D CA 3.646 57.677 54.000 0.051 0.000 0.859 10 D CB -0.167 40.655 40.800 0.036 0.000 0.936 10 D HN 0.602 9.008 8.370 0.059 0.000 0.447 11 S N -2.597 113.131 115.700 0.046 0.000 2.420 11 S HA -0.154 4.337 4.470 0.034 0.000 0.237 11 S C 0.516 175.144 174.600 0.048 0.000 1.023 11 S CA 1.030 59.254 58.200 0.040 0.000 0.991 11 S CB 0.554 63.774 63.200 0.034 0.000 0.792 11 S HN -0.148 8.188 8.310 0.044 0.000 0.488 12 G N -1.429 107.409 108.800 0.064 0.000 2.919 12 G HA2 -0.300 3.718 3.960 0.097 0.000 0.225 12 G HA3 -0.300 3.699 3.960 0.065 0.000 0.225 12 G C -1.993 172.952 174.900 0.074 0.000 1.117 12 G CA -0.295 44.851 45.100 0.076 0.000 1.033 12 G HN -0.366 7.790 8.290 0.071 0.177 0.532 13 A N -0.137 122.733 122.820 0.084 0.000 2.454 13 A HA 0.386 4.741 4.320 0.057 0.000 0.302 13 A C -0.837 176.801 177.584 0.089 0.000 1.079 13 A CA -1.614 50.463 52.037 0.067 0.000 0.731 13 A CB 2.148 21.173 19.000 0.042 0.000 1.299 13 A HN -0.451 7.759 8.150 0.100 0.000 0.413 14 L N 0.489 121.737 121.223 0.040 0.000 2.027 14 L HA -0.213 4.187 4.340 0.101 0.000 0.206 14 L C 0.527 177.406 176.870 0.016 0.000 1.074 14 L CA 2.331 57.174 54.840 0.005 0.000 0.745 14 L CB -0.269 41.692 42.059 -0.164 0.000 0.898 14 L HN 0.363 8.600 8.230 0.011 0.000 0.433 15 V N -5.935 113.947 119.914 -0.055 0.000 2.681 15 V HA -0.305 3.630 4.120 -0.309 0.000 0.306 15 V C -0.581 175.551 176.094 0.063 0.000 1.077 15 V CA 0.152 62.384 62.300 -0.113 0.000 1.224 15 V CB -0.017 31.758 31.823 -0.080 0.000 0.879 15 V HN -0.633 7.525 8.190 -0.053 0.000 0.494 16 F N 5.872 125.848 119.950 0.042 0.000 2.459 16 F HA 0.008 4.588 4.527 0.089 0.000 0.346 16 F C 0.364 176.201 175.800 0.061 0.000 1.128 16 F CA -0.707 57.341 58.000 0.079 0.000 1.268 16 F CB 0.256 39.333 39.000 0.128 0.000 1.161 16 F HN 0.426 8.462 8.300 -0.440 0.000 0.583 17 E N 1.225 121.579 120.200 0.257 0.000 2.272 17 E HA 0.392 4.905 4.350 0.146 -0.075 0.269 17 E C -2.496 174.171 176.600 0.111 0.000 0.877 17 E CA -3.499 52.992 56.400 0.151 0.000 0.755 17 E CB 3.080 32.837 29.700 0.095 0.000 1.192 17 E HN -0.045 8.471 8.360 0.260 0.000 0.422 18 P HA 0.092 4.559 4.420 0.078 0.000 0.268 18 P C -1.002 176.392 177.300 0.156 0.000 1.205 18 P CA 0.115 63.268 63.100 0.088 0.000 0.771 18 P CB 0.639 32.367 31.700 0.047 0.000 0.858 19 S N 0.303 116.092 115.700 0.148 0.000 2.402 19 S HA -0.238 4.417 4.470 0.307 0.000 0.229 19 S C -0.005 174.702 174.600 0.178 0.000 1.021 19 S CA 1.965 60.275 58.200 0.183 0.000 0.974 19 S CB 0.226 63.473 63.200 0.079 0.000 0.800 19 S HN 0.193 8.564 8.310 0.101 0.000 0.484 20 T N 2.520 117.152 114.554 0.130 0.000 2.893 20 T HA 0.660 5.311 4.350 0.192 -0.185 0.291 20 T C -1.194 173.563 174.700 0.095 0.000 1.028 20 T CA -0.472 61.708 62.100 0.133 0.000 0.995 20 T CB 2.958 71.885 68.868 0.097 0.000 1.051 20 T HN -0.686 7.595 8.240 0.101 0.020 0.470 21 V N 0.936 120.899 119.914 0.082 0.000 3.130 21 V HA 0.676 4.800 4.120 0.005 0.000 0.310 21 V C -2.170 173.916 176.094 -0.013 0.000 1.158 21 V CA -2.959 59.346 62.300 0.008 0.000 1.029 21 V CB 3.853 35.647 31.823 -0.048 0.000 1.057 21 V HN 0.318 8.580 8.190 0.120 0.000 0.436 22 T N -1.134 113.394 114.554 -0.043 0.000 2.918 22 T HA 0.990 5.517 4.350 -0.051 -0.208 0.286 22 T C -0.609 174.024 174.700 -0.111 0.000 1.026 22 T CA -2.249 59.818 62.100 -0.055 0.000 1.031 22 T CB 2.196 71.052 68.868 -0.020 0.000 1.046 22 T HN -0.138 8.072 8.240 -0.050 0.000 0.479 23 I N 1.180 121.672 120.570 -0.131 0.000 3.004 23 I HA 0.230 4.307 4.170 -0.156 0.000 0.305 23 I C -2.781 173.277 176.117 -0.099 0.000 1.312 23 I CA -1.761 59.430 61.300 -0.181 0.000 0.992 23 I CB 3.849 41.614 38.000 -0.392 0.000 1.282 23 I HN -0.107 8.050 8.210 -0.089 0.000 0.449 24 K N 3.455 123.815 120.400 -0.067 0.000 2.095 24 K HA 0.277 4.600 4.320 0.005 0.000 0.252 24 K C -0.734 175.886 176.600 0.034 0.000 0.977 24 K CA -1.505 54.776 56.287 -0.008 0.000 0.900 24 K CB 1.610 34.107 32.500 -0.006 0.000 1.060 24 K HN 0.566 8.766 8.250 -0.083 0.000 0.449 25 A N 1.727 124.588 122.820 0.068 0.000 2.507 25 A HA -0.234 4.315 4.320 0.153 -0.137 0.281 25 A C 1.056 178.687 177.584 0.077 0.000 1.154 25 A CA 1.287 53.384 52.037 0.100 0.000 0.828 25 A CB -1.607 17.445 19.000 0.087 0.000 1.069 25 A HN 0.418 8.508 8.150 0.057 0.095 0.522 26 G N 4.278 113.135 108.800 0.095 0.000 2.176 26 G HA2 -0.430 3.577 3.960 0.077 0.000 0.232 26 G HA3 -0.430 3.560 3.960 0.050 0.000 0.232 26 G C -0.147 174.780 174.900 0.045 0.000 0.986 26 G CA -0.367 44.774 45.100 0.067 0.000 0.643 26 G HN 0.927 9.199 8.290 0.143 0.104 0.522 27 E N 0.641 120.859 120.200 0.030 0.000 2.397 27 E HA 0.073 4.418 4.350 -0.007 0.000 0.254 27 E C -1.203 175.397 176.600 -0.001 0.000 1.231 27 E CA -0.248 56.148 56.400 -0.007 0.000 0.954 27 E CB 1.107 30.780 29.700 -0.046 0.000 1.024 27 E HN -0.058 8.142 8.360 0.040 0.184 0.481 28 E N -2.053 118.124 120.200 -0.038 0.000 2.232 28 E HA 0.639 5.177 4.350 0.041 -0.165 0.265 28 E C -0.316 176.192 176.600 -0.152 0.000 1.001 28 E CA -1.141 55.238 56.400 -0.035 0.000 0.870 28 E CB 2.310 31.993 29.700 -0.028 0.000 1.175 28 E HN 0.119 8.448 8.360 -0.053 0.000 0.407 29 V N -0.318 119.495 119.914 -0.168 0.000 2.628 29 V HA 0.606 4.678 4.120 -0.445 -0.218 0.306 29 V C -1.416 174.433 176.094 -0.409 0.000 1.045 29 V CA -2.139 59.887 62.300 -0.457 0.000 0.905 29 V CB 2.646 33.985 31.823 -0.806 0.000 0.997 29 V HN 0.521 8.712 8.190 0.001 0.000 0.436 30 K N 4.034 124.142 120.400 -0.485 0.000 2.244 30 K HA 0.581 5.021 4.320 -0.075 -0.166 0.260 30 K C -0.797 175.504 176.600 -0.498 0.000 0.951 30 K CA -1.673 54.436 56.287 -0.297 0.000 0.826 30 K CB 3.328 35.725 32.500 -0.172 0.000 1.108 30 K HN 0.362 8.295 8.250 -0.528 0.000 0.433 31 W N 5.204 126.418 121.300 -0.143 0.000 2.429 31 W HA 0.476 5.236 4.660 -0.173 -0.203 0.314 31 W C -0.691 175.683 176.519 -0.242 0.000 1.062 31 W CA -1.102 56.120 57.345 -0.205 0.000 1.211 31 W CB 2.548 31.845 29.460 -0.272 0.000 1.305 31 W HN 1.005 9.331 8.180 0.244 0.000 0.476 32 V N 3.437 123.314 119.914 -0.062 0.000 2.398 32 V HA 0.121 4.151 4.120 -0.150 0.000 0.286 32 V C -1.951 174.080 176.094 -0.105 0.000 1.026 32 V CA -1.680 60.556 62.300 -0.108 0.000 0.868 32 V CB 2.577 34.346 31.823 -0.090 0.000 0.982 32 V HN 0.477 8.628 8.190 -0.065 0.000 0.443 33 N N 6.591 125.205 118.700 -0.144 0.000 2.400 33 N HA -0.140 4.542 4.740 -0.096 0.000 0.267 33 N C -0.433 175.075 175.510 -0.003 0.000 1.208 33 N CA 0.299 53.300 53.050 -0.082 0.000 0.951 33 N CB 0.033 38.460 38.487 -0.100 0.000 1.227 33 N HN 0.443 8.704 8.380 -0.199 0.000 0.488 34 N N 7.400 126.125 118.700 0.042 0.000 2.131 34 N HA 0.048 4.813 4.740 0.041 0.000 0.190 34 N C 0.186 175.772 175.510 0.126 0.000 1.055 34 N CA 1.672 54.767 53.050 0.075 0.000 0.853 34 N CB 1.021 39.558 38.487 0.084 0.000 1.035 34 N HN 0.009 8.403 8.380 0.022 0.000 0.440 35 K N -4.169 116.364 120.400 0.221 0.000 2.672 35 K HA 0.186 4.601 4.320 0.158 0.000 0.295 35 K C -2.134 174.635 176.600 0.281 0.000 1.042 35 K CA -1.032 55.373 56.287 0.198 0.000 0.869 35 K CB 3.003 35.581 32.500 0.130 0.000 1.541 35 K HN -0.387 8.047 8.250 0.306 0.000 0.396 36 L N -2.631 118.672 121.223 0.133 0.000 3.468 36 L HA -0.316 4.030 4.340 0.009 0.000 0.537 36 L C -1.644 175.056 176.870 -0.283 0.000 1.321 36 L CA 0.716 55.577 54.840 0.034 0.000 0.899 36 L CB -2.602 39.592 42.059 0.225 0.000 1.635 36 L HN 0.695 8.983 8.230 0.096 0.000 0.856 37 S N -1.887 113.718 115.700 -0.158 0.000 2.603 37 S HA 0.304 4.648 4.470 -0.210 0.000 0.268 37 S C -1.125 173.311 174.600 -0.274 0.000 1.317 37 S CA -1.731 56.371 58.200 -0.163 0.000 1.012 37 S CB 0.585 63.818 63.200 0.054 0.000 0.926 37 S HN -0.460 7.824 8.310 -0.043 0.000 0.539 38 P HA -0.010 4.608 4.420 0.111 -0.131 0.278 38 P C -1.546 175.643 177.300 -0.185 0.000 1.238 38 P CA -0.406 62.650 63.100 -0.074 0.000 0.794 38 P CB 1.155 32.838 31.700 -0.028 0.000 0.955 39 H N 1.547 120.687 119.070 0.117 0.000 2.499 39 H HA 0.381 5.073 4.556 0.227 0.000 0.340 39 H C -0.682 174.764 175.328 0.196 0.000 1.148 39 H CA -0.695 55.465 56.048 0.187 0.000 1.215 39 H CB 3.739 33.631 29.762 0.217 0.000 1.529 39 H HN 0.611 8.957 8.280 0.294 0.110 0.510 40 N N 0.409 119.301 118.700 0.320 0.000 2.531 40 N HA 0.641 5.691 4.740 0.248 -0.161 0.290 40 N C -0.837 174.786 175.510 0.188 0.000 1.257 40 N CA -1.297 51.886 53.050 0.222 0.000 0.863 40 N CB 3.095 41.654 38.487 0.119 0.000 1.320 40 N HN -0.330 8.274 8.380 0.374 0.000 0.538 41 I N -1.500 119.140 120.570 0.116 0.000 2.641 41 I HA 0.048 4.275 4.170 0.096 0.000 0.275 41 I C -1.802 174.440 176.117 0.209 0.000 1.129 41 I CA -0.758 60.577 61.300 0.058 0.000 1.094 41 I CB 0.892 38.725 38.000 -0.278 0.000 1.232 41 I HN 0.144 8.429 8.210 0.125 0.000 0.503 42 V N 4.738 124.719 119.914 0.111 0.000 2.439 42 V HA 0.257 4.519 4.120 0.237 0.000 0.282 42 V C -1.008 175.259 176.094 0.287 0.000 1.039 42 V CA -1.686 60.702 62.300 0.146 0.000 0.913 42 V CB 0.864 32.603 31.823 -0.139 0.000 0.983 42 V HN 0.760 8.957 8.190 0.013 0.000 0.460 43 F N 7.197 127.232 119.950 0.141 0.000 2.436 43 F HA 0.312 5.199 4.527 0.369 -0.138 0.340 43 F C -0.281 175.660 175.800 0.234 0.000 1.113 43 F CA -1.910 56.228 58.000 0.230 0.000 1.022 43 F CB 2.138 41.205 39.000 0.111 0.000 1.128 43 F HN 0.222 8.833 8.300 0.519 0.000 0.466 44 A N 3.457 126.472 122.820 0.325 0.000 2.328 44 A HA 0.198 4.653 4.320 0.225 0.000 0.284 44 A C -0.487 177.186 177.584 0.149 0.000 1.160 44 A CA -1.142 51.017 52.037 0.205 0.000 0.818 44 A CB 1.208 20.256 19.000 0.080 0.000 1.087 44 A HN 0.632 8.949 8.150 0.277 0.000 0.504 45 A N 4.640 127.520 122.820 0.100 0.000 3.051 45 A HA -0.095 4.244 4.320 0.032 0.000 0.257 45 A C -1.056 176.528 177.584 0.000 0.000 1.785 45 A CA 0.066 52.128 52.037 0.042 0.000 1.420 45 A CB -1.995 17.027 19.000 0.036 0.000 1.063 45 A HN 0.632 8.844 8.150 0.103 0.000 0.630 46 D N 1.666 122.058 120.400 -0.014 0.000 2.146 46 D HA -0.096 4.535 4.640 -0.016 0.000 0.209 46 D C 0.753 177.028 176.300 -0.041 0.000 0.973 46 D CA 1.887 55.872 54.000 -0.024 0.000 0.860 46 D CB 0.844 41.632 40.800 -0.019 0.000 1.015 46 D HN -0.168 8.138 8.370 -0.002 0.063 0.465 47 G N -1.304 107.454 108.800 -0.070 0.000 4.144 47 G HA2 0.226 4.154 3.960 -0.052 0.000 0.297 47 G HA3 0.226 4.146 3.960 -0.066 0.000 0.297 47 G C -1.457 173.371 174.900 -0.120 0.000 1.090 47 G CA 0.029 45.084 45.100 -0.074 0.000 0.870 47 G HN 0.278 8.512 8.290 -0.093 0.000 0.532 48 V N -2.919 116.912 119.914 -0.139 0.000 3.087 48 V HA 0.148 4.181 4.120 -0.145 0.000 0.306 48 V C -1.627 174.416 176.094 -0.087 0.000 1.187 48 V CA -1.887 60.307 62.300 -0.175 0.000 0.999 48 V CB 3.136 34.709 31.823 -0.417 0.000 1.049 48 V HN -0.754 7.378 8.190 -0.101 -0.002 0.431 49 D N 2.728 123.095 120.400 -0.055 0.000 2.400 49 D HA -0.132 4.495 4.640 -0.021 0.000 0.238 49 D C 1.264 177.560 176.300 -0.007 0.000 1.157 49 D CA 1.204 55.191 54.000 -0.022 0.000 0.889 49 D CB 1.022 41.814 40.800 -0.012 0.000 1.199 49 D HN 0.086 8.421 8.370 -0.057 0.000 0.436 50 A N 2.527 125.346 122.820 -0.002 0.000 1.845 50 A HA -0.368 3.961 4.320 0.015 0.000 0.215 50 A C 1.629 179.213 177.584 -0.000 0.000 1.195 50 A CA 3.997 56.037 52.037 0.005 0.000 0.616 50 A CB 0.183 19.184 19.000 0.003 0.000 0.832 50 A HN 0.291 8.438 8.150 -0.005 0.000 0.443 51 D N -1.801 118.594 120.400 -0.009 0.000 2.103 51 D HA -0.335 4.289 4.640 -0.026 0.000 0.190 51 D C 2.057 178.341 176.300 -0.028 0.000 0.997 51 D CA 4.603 58.591 54.000 -0.020 0.000 0.833 51 D CB -0.747 40.042 40.800 -0.019 0.000 0.961 51 D HN 0.129 8.494 8.370 -0.008 0.000 0.447 52 T N 1.408 115.956 114.554 -0.011 0.000 2.607 52 T HA -0.481 3.849 4.350 -0.034 0.000 0.267 52 T C 1.423 176.125 174.700 0.003 0.000 1.049 52 T CA 4.751 66.851 62.100 -0.000 0.000 1.162 52 T CB -0.371 68.527 68.868 0.050 0.000 0.863 52 T HN -0.220 8.018 8.240 -0.005 0.000 0.424 53 A N -0.168 122.686 122.820 0.058 0.000 1.978 53 A HA -0.383 4.064 4.320 0.211 0.000 0.220 53 A C 1.571 179.156 177.584 0.003 0.000 1.170 53 A CA 3.049 55.147 52.037 0.103 0.000 0.636 53 A CB -0.744 18.324 19.000 0.113 0.000 0.810 53 A HN 0.122 8.299 8.150 0.044 0.000 0.448 54 A N -1.193 121.609 122.820 -0.031 0.000 1.873 54 A HA -0.340 3.955 4.320 -0.042 0.000 0.215 54 A C 1.237 178.726 177.584 -0.158 0.000 1.186 54 A CA 2.774 54.771 52.037 -0.067 0.000 0.616 54 A CB -0.706 18.266 19.000 -0.047 0.000 0.823 54 A HN 0.173 8.084 8.150 -0.017 0.229 0.442 55 K N -2.309 117.989 120.400 -0.170 0.000 2.057 55 K HA -0.253 3.936 4.320 -0.218 0.000 0.207 55 K C 2.365 178.725 176.600 -0.400 0.000 1.049 55 K CA 2.466 58.614 56.287 -0.232 0.000 0.931 55 K CB 0.038 32.437 32.500 -0.169 0.000 0.714 55 K HN -0.246 7.933 8.250 -0.120 0.000 0.440 56 L N -3.945 117.002 121.223 -0.459 0.000 2.217 56 L HA -0.127 3.694 4.340 -0.866 0.000 0.211 56 L C 0.399 176.583 176.870 -1.143 0.000 1.107 56 L CA 1.713 56.064 54.840 -0.816 0.000 0.783 56 L CB 0.547 42.112 42.059 -0.824 0.000 0.919 56 L HN -0.084 7.960 8.230 -0.311 0.000 0.442 57 S N -1.364 113.987 115.700 -0.582 0.000 2.437 57 S HA -0.161 4.282 4.470 -0.044 0.000 0.304 57 S C -0.293 174.086 174.600 -0.368 0.000 1.167 57 S CA 0.307 58.345 58.200 -0.270 0.000 1.106 57 S CB -0.320 62.888 63.200 0.012 0.000 1.099 57 S HN -0.298 7.590 8.310 -0.353 0.211 0.524 58 H N 10.257 129.147 119.070 -0.300 0.000 3.291 58 H HA -0.031 4.274 4.556 -0.419 0.000 0.256 58 H C 0.181 175.390 175.328 -0.199 0.000 1.315 58 H CA 0.367 56.213 56.048 -0.337 0.000 1.521 58 H CB -1.301 28.227 29.762 -0.390 0.000 1.621 58 H HN 0.187 8.351 8.280 -0.194 0.000 0.498 59 K N 4.425 124.755 120.400 -0.118 0.000 2.515 59 K HA -0.144 4.157 4.320 -0.031 0.000 0.196 59 K C 0.738 177.278 176.600 -0.099 0.000 1.038 59 K CA 1.224 57.464 56.287 -0.078 0.000 0.967 59 K CB -0.120 32.336 32.500 -0.075 0.000 0.780 59 K HN -0.136 7.969 8.250 -0.180 0.036 0.483 60 G N -0.580 108.073 108.800 -0.246 0.000 2.630 60 G HA2 -0.114 3.732 3.960 -0.189 0.000 0.236 60 G HA3 -0.114 3.316 3.960 -0.883 0.000 0.236 60 G C -2.285 172.625 174.900 0.016 0.000 1.248 60 G CA -0.092 44.813 45.100 -0.326 0.000 0.844 60 G HN -0.251 7.773 8.290 -0.325 0.071 0.588 61 L N 0.952 122.312 121.223 0.229 0.000 2.454 61 L HA 0.325 4.975 4.340 0.307 -0.126 0.258 61 L C -1.304 175.793 176.870 0.377 0.000 1.025 61 L CA -0.752 54.285 54.840 0.328 0.000 0.901 61 L CB 1.965 44.209 42.059 0.309 0.000 1.210 61 L HN 0.042 8.395 8.230 0.205 0.000 0.457 62 A N 3.725 126.776 122.820 0.385 0.000 2.279 62 A HA 0.386 4.675 4.320 -0.053 0.000 0.306 62 A C -1.031 176.697 177.584 0.241 0.000 1.300 62 A CA -1.104 51.018 52.037 0.141 0.000 0.925 62 A CB 0.754 19.749 19.000 -0.009 0.000 1.152 62 A HN 0.801 9.207 8.150 0.427 0.000 0.544 63 F N 3.511 123.496 119.950 0.059 0.000 2.537 63 F HA 0.142 4.686 4.527 0.029 0.000 0.277 63 F C -0.497 175.315 175.800 0.019 0.000 1.013 63 F CA -1.821 56.197 58.000 0.030 0.000 1.332 63 F CB 0.014 39.021 39.000 0.011 0.000 1.108 63 F HN -0.099 7.831 8.300 -0.617 0.000 0.679 64 A N 0.503 123.287 122.820 -0.060 0.000 2.454 64 A HA -0.097 4.252 4.320 0.048 0.000 0.260 64 A C -0.847 176.707 177.584 -0.050 0.000 1.106 64 A CA -0.507 51.507 52.037 -0.038 0.000 0.780 64 A CB 0.524 19.455 19.000 -0.113 0.000 1.044 64 A HN 0.065 7.978 8.150 -0.396 0.000 0.498 65 A N 3.630 126.446 122.820 -0.007 0.000 2.655 65 A HA -0.101 4.360 4.320 -0.017 -0.152 0.297 65 A C -0.037 177.519 177.584 -0.047 0.000 1.461 65 A CA 0.300 52.328 52.037 -0.016 0.000 1.146 65 A CB -1.518 17.491 19.000 0.014 0.000 1.108 65 A HN 0.435 8.596 8.150 0.019 0.000 0.550 66 G N 3.402 112.148 108.800 -0.090 0.000 4.197 66 G HA2 -0.137 3.777 3.960 -0.077 0.000 0.197 66 G HA3 -0.137 3.776 3.960 -0.079 0.000 0.197 66 G C -0.766 174.047 174.900 -0.144 0.000 1.033 66 G CA 0.699 45.742 45.100 -0.095 0.000 0.876 66 G HN -0.094 8.124 8.290 -0.121 0.000 0.314 67 E N 4.104 124.186 120.200 -0.198 0.000 1.985 67 E HA -0.041 4.202 4.350 -0.179 0.000 0.268 67 E C -0.603 175.707 176.600 -0.483 0.000 1.219 67 E CA 0.224 56.463 56.400 -0.269 0.000 0.942 67 E CB -0.483 29.059 29.700 -0.263 0.000 1.045 67 E HN -0.432 7.816 8.360 -0.187 0.000 0.413 68 S N 3.416 118.906 115.700 -0.351 0.000 2.624 68 S HA 0.143 4.429 4.470 -0.471 -0.099 0.263 68 S C -0.409 173.954 174.600 -0.395 0.000 1.287 68 S CA -0.311 57.664 58.200 -0.375 0.000 0.990 68 S CB 1.188 64.294 63.200 -0.157 0.000 0.950 68 S HN -0.319 7.866 8.310 -0.208 0.000 0.561 69 F N -1.388 118.559 119.950 -0.005 0.000 2.620 69 F HA 0.263 4.827 4.527 0.063 0.000 0.320 69 F C -1.150 174.738 175.800 0.147 0.000 1.069 69 F CA -1.777 56.246 58.000 0.037 0.000 0.953 69 F CB 3.158 42.093 39.000 -0.109 0.000 1.322 69 F HN 0.357 8.595 8.300 -0.103 0.000 0.479 70 T N 0.639 115.469 114.554 0.460 0.000 2.906 70 T HA 0.888 5.629 4.350 0.326 -0.195 0.295 70 T C -0.978 173.954 174.700 0.386 0.000 1.061 70 T CA -1.338 60.969 62.100 0.344 0.000 1.000 70 T CB 2.948 71.911 68.868 0.158 0.000 1.103 70 T HN -0.074 8.466 8.240 0.499 0.000 0.486 71 S N 2.941 118.837 115.700 0.327 0.000 2.536 71 S HA 0.381 4.845 4.470 -0.009 0.000 0.271 71 S C -2.108 172.588 174.600 0.160 0.000 1.134 71 S CA -0.805 57.486 58.200 0.152 0.000 0.897 71 S CB 2.463 65.741 63.200 0.130 0.000 1.094 71 S HN 0.617 9.099 8.310 0.287 0.000 0.473 72 T N 4.602 119.193 114.554 0.061 0.000 2.795 72 T HA 0.383 4.986 4.350 0.151 -0.163 0.282 72 T C -0.562 174.214 174.700 0.126 0.000 0.980 72 T CA 0.093 62.258 62.100 0.108 0.000 1.012 72 T CB 1.078 69.969 68.868 0.038 0.000 0.936 72 T HN 0.164 8.379 8.240 -0.043 0.000 0.457 73 F N 8.592 128.484 119.950 -0.098 0.000 2.309 73 F HA 0.304 4.723 4.527 -0.179 0.000 0.366 73 F C 0.627 176.440 175.800 0.021 0.000 1.104 73 F CA -2.574 55.370 58.000 -0.093 0.000 1.179 73 F CB -1.201 37.751 39.000 -0.079 0.000 1.437 73 F HN 0.460 8.985 8.300 0.374 0.000 0.528 74 T N 5.907 120.545 114.554 0.141 0.000 2.737 74 T HA -0.259 4.154 4.350 0.106 0.000 0.265 74 T C -0.003 174.788 174.700 0.151 0.000 1.038 74 T CA 3.407 65.577 62.100 0.118 0.000 1.144 74 T CB 0.216 69.124 68.868 0.067 0.000 0.866 74 T HN 0.166 8.443 8.240 0.061 0.000 0.434 75 E N 1.697 122.013 120.200 0.194 0.000 2.249 75 E HA 0.323 4.749 4.350 0.127 0.000 0.280 75 E C -1.683 175.064 176.600 0.244 0.000 1.016 75 E CA -3.281 53.226 56.400 0.178 0.000 0.830 75 E CB 1.169 30.953 29.700 0.140 0.000 1.081 75 E HN -0.195 8.294 8.360 0.215 0.000 0.395 76 P HA 0.068 4.623 4.420 0.225 0.000 0.252 76 P C -1.365 176.036 177.300 0.168 0.000 1.727 76 P CA -0.275 62.932 63.100 0.179 0.000 1.134 76 P CB -0.680 31.088 31.700 0.114 0.000 1.876 77 G N 2.737 111.685 108.800 0.246 0.000 3.262 77 G HA2 0.388 4.404 3.960 0.092 0.000 0.229 77 G HA3 0.388 4.371 3.960 0.038 0.000 0.229 77 G C -2.423 172.629 174.900 0.253 0.000 1.280 77 G CA -1.445 43.747 45.100 0.152 0.000 0.951 77 G HN -0.381 8.130 8.290 0.406 0.023 0.589 78 T N 1.582 116.240 114.554 0.174 0.000 2.841 78 T HA 0.772 5.538 4.350 0.436 -0.154 0.283 78 T C -1.398 173.463 174.700 0.269 0.000 1.000 78 T CA -0.424 61.850 62.100 0.290 0.000 0.977 78 T CB 2.441 71.413 68.868 0.175 0.000 0.979 78 T HN 0.050 8.304 8.240 0.024 0.000 0.446 79 Y N 4.636 125.172 120.300 0.394 0.000 2.429 79 Y HA 0.207 4.914 4.550 0.261 0.000 0.342 79 Y C -1.127 174.996 175.900 0.372 0.000 1.004 79 Y CA -0.984 57.348 58.100 0.387 0.000 1.075 79 Y CB 3.036 41.801 38.460 0.508 0.000 1.214 79 Y HN 0.728 9.495 8.280 0.813 0.000 0.455 80 T N 3.549 118.329 114.554 0.377 0.000 2.863 80 T HA 0.573 5.159 4.350 0.195 -0.119 0.285 80 T C -1.739 173.040 174.700 0.132 0.000 1.009 80 T CA -0.479 61.739 62.100 0.196 0.000 0.989 80 T CB 2.266 71.174 68.868 0.068 0.000 1.004 80 T HN 0.796 9.251 8.240 0.358 0.000 0.455 81 Y N 1.838 122.060 120.300 -0.129 0.000 2.597 81 Y HA 0.861 5.483 4.550 -0.077 -0.118 0.340 81 Y C -3.282 172.724 175.900 0.176 0.000 1.097 81 Y CA -2.332 55.612 58.100 -0.259 0.000 1.037 81 Y CB 2.979 40.649 38.460 -1.317 0.000 1.305 81 Y HN 0.735 8.866 8.280 -0.249 0.000 0.463 82 Y N -5.308 115.063 120.300 0.118 0.000 2.725 82 Y HA 0.633 5.508 4.550 0.194 -0.209 0.333 82 Y C -2.052 173.983 175.900 0.225 0.000 1.242 82 Y CA -2.730 55.460 58.100 0.149 0.000 1.059 82 Y CB 2.202 40.685 38.460 0.039 0.000 1.306 82 Y HN 0.699 9.223 8.280 0.407 0.000 0.454 83 C N 2.939 122.300 119.300 0.102 0.000 3.401 83 C HA 0.365 4.853 4.460 0.047 0.000 0.204 83 C C 0.873 175.885 174.990 0.036 0.000 1.522 83 C CA -2.212 56.871 59.018 0.110 0.000 1.409 83 C CB -1.332 26.627 27.740 0.366 0.000 1.967 83 C HN 0.669 9.037 8.230 0.231 0.000 0.496 84 E N 4.319 124.404 120.200 -0.191 0.000 2.239 84 E HA -0.426 3.928 4.350 0.007 0.000 0.240 84 E C -1.185 175.440 176.600 0.041 0.000 1.079 84 E CA 5.059 61.411 56.400 -0.080 0.000 0.991 84 E CB -1.667 27.946 29.700 -0.145 0.000 0.863 84 E HN 0.540 8.573 8.360 -0.544 0.000 0.491 85 P HA -0.033 4.411 4.420 0.040 0.000 0.233 85 P C -0.010 177.347 177.300 0.095 0.000 1.167 85 P CA 0.453 63.583 63.100 0.049 0.000 0.770 85 P CB -0.078 31.632 31.700 0.017 0.000 0.837 86 H N 2.757 121.839 119.070 0.020 0.000 2.970 86 H HA -0.012 4.539 4.556 -0.008 0.000 0.226 86 H C -0.960 174.377 175.328 0.015 0.000 1.909 86 H CA -1.119 54.938 56.048 0.016 0.000 1.388 86 H CB -1.108 28.684 29.762 0.050 0.000 1.773 86 H HN -0.060 8.173 8.280 0.220 0.179 0.559 87 R N 2.911 123.522 120.500 0.184 0.000 3.022 87 R HA -0.490 3.895 4.340 0.076 0.000 0.248 87 R C 0.637 176.980 176.300 0.071 0.000 0.874 87 R CA 0.873 57.044 56.100 0.118 0.000 0.626 87 R CB -1.552 28.825 30.300 0.128 0.000 1.255 87 R HN 0.456 8.722 8.270 0.131 0.083 0.496 88 G N -0.464 108.367 108.800 0.051 0.000 2.507 88 G HA2 -0.419 3.559 3.960 0.030 0.000 0.240 88 G HA3 -0.419 3.553 3.960 0.021 0.000 0.240 88 G C -0.287 174.611 174.900 -0.002 0.000 1.119 88 G CA 0.813 45.928 45.100 0.025 0.000 0.664 88 G HN 0.731 9.060 8.290 0.065 0.000 0.516 89 A N 1.903 124.707 122.820 -0.028 0.000 1.883 89 A HA -0.133 4.164 4.320 -0.039 0.000 0.217 89 A C 0.317 177.857 177.584 -0.073 0.000 1.186 89 A CA 1.447 53.450 52.037 -0.056 0.000 0.624 89 A CB 0.968 19.916 19.000 -0.087 0.000 0.822 89 A HN -0.033 8.001 8.150 -0.020 0.103 0.444 90 G N -3.198 105.548 108.800 -0.090 0.000 2.766 90 G HA2 -0.261 3.662 3.960 -0.062 0.000 0.208 90 G HA3 -0.261 3.638 3.960 -0.102 0.000 0.208 90 G C -0.517 174.256 174.900 -0.211 0.000 0.991 90 G CA -0.747 44.289 45.100 -0.107 0.000 1.212 90 G HN -0.194 8.042 8.290 -0.090 0.000 0.617 91 M N 3.728 123.183 119.600 -0.242 0.000 3.442 91 M HA 0.010 4.053 4.480 -0.729 0.000 0.232 91 M C -0.708 175.228 176.300 -0.606 0.000 1.508 91 M CA -0.253 54.723 55.300 -0.540 0.000 1.647 91 M CB -1.293 31.106 32.600 -0.334 0.000 1.126 91 M HN 0.007 8.224 8.290 -0.121 0.000 0.557 92 V N -1.033 118.572 119.914 -0.515 0.000 2.555 92 V HA 0.167 4.143 4.120 -0.239 0.000 0.286 92 V C -0.467 175.376 176.094 -0.418 0.000 1.044 92 V CA -1.360 60.727 62.300 -0.355 0.000 1.026 92 V CB -0.434 31.256 31.823 -0.220 0.000 0.981 92 V HN -0.224 7.640 8.190 -0.450 0.056 0.480 93 G N 3.612 112.237 108.800 -0.292 0.000 2.673 93 G HA2 0.590 4.567 3.960 -0.075 0.000 0.292 93 G HA3 0.590 4.515 3.960 -0.078 -0.012 0.292 93 G C -3.289 171.327 174.900 -0.472 0.000 1.450 93 G CA 0.367 45.318 45.100 -0.250 0.000 0.837 93 G HN -0.361 7.730 8.290 -0.332 0.000 0.505 94 K N -1.108 119.267 120.400 -0.042 0.000 2.542 94 K HA 0.743 5.340 4.320 0.325 -0.082 0.259 94 K C -2.028 174.809 176.600 0.396 0.000 0.932 94 K CA -1.174 55.242 56.287 0.216 0.000 0.820 94 K CB 4.204 36.786 32.500 0.137 0.000 1.345 94 K HN 0.147 8.443 8.250 0.077 0.000 0.432 95 V N 2.604 122.860 119.914 0.571 0.000 2.630 95 V HA 0.531 4.954 4.120 0.281 -0.135 0.305 95 V C -1.121 175.196 176.094 0.371 0.000 1.046 95 V CA -1.384 61.167 62.300 0.418 0.000 0.934 95 V CB 2.698 34.761 31.823 0.400 0.000 1.003 95 V HN 0.868 9.371 8.190 0.698 0.106 0.451 96 V N 4.637 124.666 119.914 0.192 0.000 2.407 96 V HA 0.194 4.462 4.120 0.246 0.000 0.291 96 V C -1.298 174.865 176.094 0.115 0.000 1.018 96 V CA -1.127 61.279 62.300 0.176 0.000 0.842 96 V CB 1.875 33.767 31.823 0.115 0.000 0.996 96 V HN 0.071 8.316 8.190 0.093 0.000 0.426 97 V N 7.349 127.374 119.914 0.184 0.000 2.743 97 V HA 0.370 4.686 4.120 0.038 -0.173 0.301 97 V C -0.641 175.510 176.094 0.094 0.000 1.057 97 V CA -1.926 60.456 62.300 0.135 0.000 1.006 97 V CB 0.532 32.523 31.823 0.279 0.000 1.024 97 V HN 0.719 9.072 8.190 0.271 0.000 0.473 98 D N 0.000 120.435 120.400 0.058 0.000 6.856 98 D HA 0.000 4.670 4.640 0.050 0.000 0.175 98 D CA 0.000 54.027 54.000 0.045 0.000 0.868 98 D CB 0.000 40.812 40.800 0.020 0.000 0.688 98 D HN 0.000 8.393 8.370 0.039 0.000 0.683