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 1iml_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKCPKCDKEV YFAERVTSLG KDWHRPCLKC EKCGKTLTSG GHAEHEGKPY DATA SEQUENCE CNHPCYSAMF GPKGFGRGGA ESHTFK 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 P HA 0.000 4.306 4.420 -0.190 0.000 0.000 1 P C 0.000 177.223 177.300 -0.128 0.000 0.000 1 P CA 0.000 63.007 63.100 -0.155 0.000 0.000 1 P CB 0.000 31.595 31.700 -0.175 0.000 0.000 2 K N 1.284 121.571 120.400 -0.188 0.000 2.535 2 K HA 0.267 4.617 4.320 -0.109 -0.095 0.251 2 K C -1.760 174.662 176.600 -0.298 0.000 0.942 2 K CA -0.949 55.234 56.287 -0.174 0.000 0.798 2 K CB 2.557 34.981 32.500 -0.127 0.000 1.267 2 K HN -0.415 7.694 8.250 -0.235 0.000 0.434 3 C N 7.986 127.129 119.300 -0.262 0.000 2.442 3 C HA 0.602 4.937 4.460 -0.511 -0.181 0.362 3 C C -0.523 174.292 174.990 -0.293 0.000 1.242 3 C CA -3.347 55.466 59.018 -0.342 0.000 1.741 3 C CB -0.831 26.758 27.740 -0.251 0.000 2.378 3 C HN 0.321 8.457 8.230 -0.157 0.000 0.549 4 P HA -0.244 3.995 4.420 -0.300 0.000 0.221 4 P C 0.711 177.970 177.300 -0.069 0.000 1.145 4 P CA 1.659 64.494 63.100 -0.443 0.000 0.795 4 P CB 0.056 31.241 31.700 -0.859 0.000 0.775 5 K N -3.140 117.332 120.400 0.119 0.000 1.992 5 K HA -0.114 4.375 4.320 0.281 0.000 0.210 5 K C 0.971 177.655 176.600 0.140 0.000 1.036 5 K CA 2.098 58.541 56.287 0.260 0.000 0.946 5 K CB 0.144 32.861 32.500 0.362 0.000 0.742 5 K HN -0.399 7.790 8.250 0.039 0.084 0.442 6 C N -4.827 114.566 119.300 0.155 0.000 2.590 6 C HA 0.035 4.551 4.460 0.094 0.000 0.272 6 C C -0.820 174.221 174.990 0.086 0.000 1.338 6 C CA -1.371 57.721 59.018 0.123 0.000 1.746 6 C CB 0.825 28.655 27.740 0.150 0.000 2.020 6 C HN -0.489 7.867 8.230 0.210 0.000 0.531 7 D N -0.509 119.936 120.400 0.075 0.000 2.800 7 D HA -0.381 4.366 4.640 0.009 -0.102 0.248 7 D C -1.133 175.211 176.300 0.074 0.000 1.091 7 D CA 1.453 55.478 54.000 0.042 0.000 0.746 7 D CB -2.099 38.713 40.800 0.019 0.000 1.062 7 D HN -0.074 8.296 8.370 0.071 0.043 0.431 8 K N -1.688 118.803 120.400 0.152 0.000 2.296 8 K HA 0.358 4.734 4.320 0.094 0.000 0.243 8 K C -1.647 175.047 176.600 0.157 0.000 1.082 8 K CA -1.283 55.104 56.287 0.168 0.000 0.929 8 K CB 3.266 35.885 32.500 0.197 0.000 1.353 8 K HN -0.287 8.083 8.250 0.200 0.000 0.536 9 E N -1.476 118.826 120.200 0.170 0.000 2.222 9 E HA 0.101 4.574 4.350 0.064 -0.085 0.272 9 E C -0.417 176.367 176.600 0.307 0.000 0.982 9 E CA -1.200 55.289 56.400 0.148 0.000 0.842 9 E CB 1.437 31.199 29.700 0.103 0.000 1.144 9 E HN 0.149 8.608 8.360 0.165 0.000 0.397 10 V N 3.301 123.322 119.914 0.179 0.000 2.334 10 V HA 0.226 4.688 4.120 0.569 0.000 0.281 10 V C -0.726 175.530 176.094 0.269 0.000 1.016 10 V CA -1.785 60.647 62.300 0.220 0.000 0.832 10 V CB 0.377 32.108 31.823 -0.153 0.000 0.999 10 V HN 0.011 8.123 8.190 0.054 0.111 0.439 11 Y N 7.437 127.887 120.300 0.250 0.000 2.457 11 Y HA -0.131 4.634 4.550 0.359 0.000 0.341 11 Y C 0.414 176.508 175.900 0.325 0.000 1.240 11 Y CA 0.703 58.972 58.100 0.283 0.000 1.437 11 Y CB 1.689 40.261 38.460 0.187 0.000 1.328 11 Y HN 0.022 8.616 8.280 0.524 0.000 0.588 12 F N 4.832 124.610 119.950 -0.287 0.000 2.031 12 F HA -0.393 4.092 4.527 -0.071 0.000 0.295 12 F C 1.340 177.213 175.800 0.121 0.000 1.133 12 F CA 2.811 60.738 58.000 -0.121 0.000 1.188 12 F CB -0.917 37.925 39.000 -0.263 0.000 0.974 12 F HN 0.243 8.328 8.300 -0.358 0.000 0.473 13 A N -5.588 117.540 122.820 0.513 0.000 2.239 13 A HA -0.174 4.297 4.320 0.253 0.000 0.209 13 A C 0.162 177.915 177.584 0.282 0.000 1.171 13 A CA 1.996 54.243 52.037 0.351 0.000 0.768 13 A CB -1.069 18.134 19.000 0.338 0.000 0.790 13 A HN 0.123 8.595 8.150 0.536 0.000 0.478 14 E N -4.109 116.304 120.200 0.354 0.000 2.465 14 E HA 0.168 4.628 4.350 0.183 0.000 0.195 14 E C -0.877 175.858 176.600 0.225 0.000 1.028 14 E CA -1.863 54.693 56.400 0.259 0.000 0.899 14 E CB -0.350 29.524 29.700 0.290 0.000 1.032 14 E HN -0.412 8.111 8.360 0.550 0.167 0.468 15 R N -0.400 120.206 120.500 0.176 0.000 2.536 15 R HA 0.798 5.447 4.340 0.113 -0.242 0.279 15 R C 0.039 176.395 176.300 0.094 0.000 1.001 15 R CA -1.475 54.691 56.100 0.110 0.000 1.027 15 R CB 1.893 32.211 30.300 0.031 0.000 1.096 15 R HN -0.257 8.036 8.270 0.187 0.090 0.502 16 V N -5.009 114.974 119.914 0.115 0.000 3.087 16 V HA 0.447 4.613 4.120 0.076 0.000 0.306 16 V C -1.837 174.410 176.094 0.254 0.000 1.187 16 V CA -2.358 60.009 62.300 0.111 0.000 0.999 16 V CB 3.707 35.539 31.823 0.014 0.000 1.049 16 V HN 0.288 8.639 8.190 0.142 -0.076 0.431 17 T N 5.168 119.843 114.554 0.201 0.000 2.823 17 T HA 0.493 5.163 4.350 0.315 -0.131 0.279 17 T C -0.997 173.894 174.700 0.318 0.000 0.998 17 T CA -0.560 61.690 62.100 0.250 0.000 0.994 17 T CB 1.101 70.032 68.868 0.106 0.000 0.960 17 T HN 0.056 8.368 8.240 0.120 0.000 0.448 18 S N 3.127 119.119 115.700 0.486 0.000 2.583 18 S HA 0.041 4.660 4.470 0.249 0.000 0.294 18 S C -0.901 173.980 174.600 0.469 0.000 1.121 18 S CA 0.316 58.796 58.200 0.467 0.000 0.910 18 S CB 1.373 64.869 63.200 0.494 0.000 1.102 18 S HN 0.119 8.684 8.310 0.425 0.000 0.451 19 L N 4.118 125.477 121.223 0.226 0.000 3.865 19 L HA -0.265 4.123 4.340 0.080 0.000 0.408 19 L C -0.326 176.584 176.870 0.066 0.000 1.209 19 L CA 1.217 56.138 54.840 0.136 0.000 0.940 19 L CB -3.113 39.056 42.059 0.183 0.000 1.971 19 L HN 0.702 9.021 8.230 0.149 0.000 0.899 20 G N -4.016 104.821 108.800 0.061 0.000 2.187 20 G HA2 -0.366 3.600 3.960 0.011 0.000 0.261 20 G HA3 -0.366 3.590 3.960 -0.006 0.000 0.261 20 G C -1.116 173.758 174.900 -0.044 0.000 1.000 20 G CA 0.341 45.444 45.100 0.006 0.000 0.718 20 G HN 0.121 8.443 8.290 0.093 0.024 0.519 21 K N -0.910 119.449 120.400 -0.069 0.000 2.477 21 K HA 0.363 4.580 4.320 -0.171 0.000 0.255 21 K C -2.180 174.241 176.600 -0.299 0.000 0.952 21 K CA -1.930 54.232 56.287 -0.208 0.000 0.826 21 K CB 2.864 35.173 32.500 -0.318 0.000 1.331 21 K HN -0.581 7.619 8.250 0.016 0.059 0.437 22 D N 0.398 120.600 120.400 -0.329 0.000 2.451 22 D HA 0.787 5.627 4.640 0.053 -0.168 0.259 22 D C -0.016 176.033 176.300 -0.418 0.000 1.201 22 D CA -0.123 53.758 54.000 -0.199 0.000 1.028 22 D CB 1.455 42.169 40.800 -0.144 0.000 1.095 22 D HN -0.020 8.179 8.370 -0.285 0.000 0.539 23 W N -4.644 116.542 121.300 -0.190 0.000 3.018 23 W HA 0.117 4.562 4.660 -0.359 0.000 0.382 23 W C -1.451 174.854 176.519 -0.357 0.000 1.161 23 W CA -0.409 56.772 57.345 -0.274 0.000 1.144 23 W CB 2.571 31.939 29.460 -0.154 0.000 1.499 23 W HN 0.770 9.075 8.180 0.265 0.034 0.596 24 H N -0.817 118.415 119.070 0.270 0.000 2.467 24 H HA 0.657 5.505 4.556 0.137 -0.209 0.331 24 H C 1.211 176.593 175.328 0.089 0.000 1.120 24 H CA -0.675 55.461 56.048 0.147 0.000 1.270 24 H CB 2.038 31.864 29.762 0.107 0.000 1.466 24 H HN -0.060 8.205 8.280 -0.024 0.000 0.504 25 R N 3.301 123.910 120.500 0.183 0.000 2.073 25 R HA -0.247 4.119 4.340 0.043 0.000 0.234 25 R C -0.079 176.242 176.300 0.035 0.000 1.134 25 R CA 5.189 61.337 56.100 0.079 0.000 0.952 25 R CB -1.410 28.934 30.300 0.074 0.000 0.850 25 R HN 0.002 8.408 8.270 0.225 0.000 0.433 26 P HA -0.132 4.289 4.420 0.003 0.000 0.217 26 P C 0.420 177.726 177.300 0.011 0.000 1.150 26 P CA 1.776 64.891 63.100 0.025 0.000 0.832 26 P CB -0.341 31.375 31.700 0.027 0.000 0.787 27 C N -2.844 116.494 119.300 0.062 0.000 2.432 27 C HA -0.078 4.411 4.460 0.048 0.000 0.277 27 C C 1.257 176.207 174.990 -0.066 0.000 1.249 27 C CA 2.482 61.535 59.018 0.059 0.000 1.725 27 C CB -0.883 26.976 27.740 0.198 0.000 2.028 27 C HN -0.114 8.082 8.230 0.136 0.116 0.477 28 L N 1.797 122.920 121.223 -0.166 0.000 2.583 28 L HA -0.203 3.832 4.340 -0.509 0.000 0.280 28 L C -2.170 174.508 176.870 -0.321 0.000 1.261 28 L CA 0.860 55.453 54.840 -0.412 0.000 1.164 28 L CB -1.144 40.542 42.059 -0.623 0.000 1.402 28 L HN -0.623 7.540 8.230 -0.111 0.000 0.443 29 K N 0.563 120.811 120.400 -0.252 0.000 2.502 29 K HA 0.448 4.793 4.320 -0.150 -0.116 0.257 29 K C -1.484 174.994 176.600 -0.203 0.000 0.938 29 K CA -2.845 53.337 56.287 -0.174 0.000 0.819 29 K CB 3.137 35.569 32.500 -0.113 0.000 1.333 29 K HN -0.387 7.701 8.250 -0.251 0.012 0.434 30 C N 3.560 122.785 119.300 -0.126 0.000 2.648 30 C HA -0.147 4.195 4.460 -0.197 0.000 0.415 30 C C -0.011 174.874 174.990 -0.175 0.000 1.366 30 C CA 1.364 60.315 59.018 -0.111 0.000 1.756 30 C CB -0.437 27.340 27.740 0.062 0.000 2.549 30 C HN 0.451 8.637 8.230 -0.073 0.000 0.597 31 E N 7.430 127.376 120.200 -0.424 0.000 2.394 31 E HA -0.039 4.247 4.350 -0.106 0.000 0.191 31 E C -0.407 176.297 176.600 0.173 0.000 1.044 31 E CA 0.882 57.171 56.400 -0.184 0.000 0.939 31 E CB -0.091 29.404 29.700 -0.341 0.000 1.089 31 E HN 0.200 7.902 8.360 -1.096 0.000 0.456 32 K N -1.513 119.029 120.400 0.236 0.000 2.309 32 K HA 0.072 4.457 4.320 0.109 0.000 0.210 32 K C 0.206 176.851 176.600 0.075 0.000 1.114 32 K CA 0.937 57.325 56.287 0.168 0.000 0.912 32 K CB 0.636 33.243 32.500 0.179 0.000 1.198 32 K HN -0.190 8.061 8.250 0.177 0.105 0.471 33 C N -3.123 116.228 119.300 0.086 0.000 2.865 33 C HA 0.472 4.969 4.460 0.062 0.000 0.280 33 C C 1.111 176.127 174.990 0.043 0.000 1.255 33 C CA -1.423 57.635 59.018 0.065 0.000 1.705 33 C CB 2.132 29.918 27.740 0.076 0.000 2.080 33 C HN -0.402 7.902 8.230 0.123 0.000 0.591 34 G N 2.670 111.487 108.800 0.028 0.000 2.212 34 G HA2 -0.348 3.738 3.960 -0.016 0.000 0.255 34 G HA3 -0.348 3.616 3.960 0.007 0.000 0.255 34 G C -1.114 173.789 174.900 0.004 0.000 1.062 34 G CA 0.384 45.487 45.100 0.004 0.000 0.815 34 G HN -0.017 8.293 8.290 0.033 0.000 0.497 35 K N 0.379 120.785 120.400 0.010 0.000 2.211 35 K HA 0.187 4.510 4.320 0.005 0.000 0.275 35 K C -0.347 176.242 176.600 -0.018 0.000 1.024 35 K CA -2.049 54.242 56.287 0.006 0.000 0.887 35 K CB 1.092 33.607 32.500 0.025 0.000 1.084 35 K HN -0.479 7.783 8.250 0.020 0.000 0.463 36 T N 7.843 122.381 114.554 -0.026 0.000 2.928 36 T HA -0.215 4.092 4.350 -0.073 0.000 0.305 36 T C -0.106 174.562 174.700 -0.054 0.000 1.035 36 T CA 2.013 64.083 62.100 -0.050 0.000 1.145 36 T CB 0.081 68.926 68.868 -0.038 0.000 0.963 36 T HN 0.360 8.590 8.240 -0.016 0.000 0.545 37 L N 5.667 126.829 121.223 -0.103 0.000 2.400 37 L HA 0.239 4.556 4.340 -0.039 0.000 0.264 37 L C -0.370 176.440 176.870 -0.100 0.000 1.061 37 L CA -0.386 54.391 54.840 -0.104 0.000 0.799 37 L CB 1.530 43.470 42.059 -0.198 0.000 1.240 37 L HN 0.335 8.479 8.230 -0.144 0.000 0.461 38 T N 1.020 115.548 114.554 -0.043 0.000 2.888 38 T HA 0.236 4.567 4.350 -0.032 0.000 0.288 38 T C -0.931 173.783 174.700 0.023 0.000 1.063 38 T CA -1.366 60.727 62.100 -0.012 0.000 1.010 38 T CB 1.493 70.367 68.868 0.011 0.000 1.214 38 T HN -0.423 7.819 8.240 0.002 0.000 0.533 39 S N 2.737 118.450 115.700 0.022 0.000 2.671 39 S HA -0.218 4.279 4.470 0.045 0.000 0.331 39 S C 0.835 175.469 174.600 0.056 0.000 1.182 39 S CA 1.370 59.594 58.200 0.039 0.000 1.276 39 S CB -0.999 62.216 63.200 0.025 0.000 1.360 39 S HN 0.311 8.627 8.310 0.009 0.000 0.563 40 G N 4.065 112.927 108.800 0.103 0.000 2.353 40 G HA2 -0.326 3.635 3.960 0.002 0.000 0.294 40 G HA3 -0.326 3.642 3.960 0.013 0.000 0.294 40 G C -0.514 174.405 174.900 0.032 0.000 1.077 40 G CA -0.002 45.124 45.100 0.044 0.000 1.098 40 G HN -0.023 8.362 8.290 0.185 0.016 0.511 41 G N -1.949 106.904 108.800 0.088 0.000 4.008 41 G HA2 0.216 4.191 3.960 0.024 0.000 0.278 41 G HA3 0.216 4.214 3.960 0.063 0.000 0.278 41 G C -1.653 173.307 174.900 0.100 0.000 1.021 41 G CA -0.220 44.917 45.100 0.062 0.000 0.833 41 G HN -0.318 8.091 8.290 0.199 0.000 0.454 42 H N -0.862 118.184 119.070 -0.039 0.000 3.065 42 H HA 0.945 5.654 4.556 0.016 -0.143 0.279 42 H C -2.102 173.206 175.328 -0.034 0.000 1.594 42 H CA -2.684 53.346 56.048 -0.031 0.000 1.547 42 H CB 2.812 32.516 29.762 -0.096 0.000 1.771 42 H HN -0.959 7.490 8.280 0.281 0.000 0.871 43 A N -2.601 120.229 122.820 0.017 0.000 2.583 43 A HA 0.398 4.520 4.320 -0.330 0.000 0.292 43 A C -2.847 174.916 177.584 0.298 0.000 1.045 43 A CA -0.315 51.681 52.037 -0.068 0.000 0.672 43 A CB 2.510 21.325 19.000 -0.310 0.000 1.283 43 A HN 0.380 8.708 8.150 0.297 0.000 0.419 44 E N -0.407 119.963 120.200 0.284 0.000 2.145 44 E HA 0.088 4.644 4.350 0.343 0.000 0.270 44 E C -1.837 174.931 176.600 0.280 0.000 0.906 44 E CA -1.678 54.913 56.400 0.319 0.000 0.761 44 E CB 1.310 31.194 29.700 0.307 0.000 1.116 44 E HN 0.139 8.597 8.360 0.163 0.000 0.408 45 H N 5.175 124.326 119.070 0.135 0.000 2.508 45 H HA 0.148 4.486 4.556 -0.362 0.000 0.344 45 H C -0.086 175.183 175.328 -0.100 0.000 1.192 45 H CA -0.984 54.897 56.048 -0.279 0.000 1.290 45 H CB 3.278 32.418 29.762 -1.038 0.000 1.571 45 H HN 0.782 9.193 8.280 0.428 0.127 0.555 46 E N 1.953 121.467 120.200 -1.143 0.000 2.037 46 E HA -0.213 3.953 4.350 -0.307 0.000 0.253 46 E C 0.124 176.619 176.600 -0.175 0.000 1.265 46 E CA 1.356 57.443 56.400 -0.521 0.000 0.972 46 E CB -0.906 28.443 29.700 -0.584 0.000 1.054 46 E HN 0.470 7.336 8.360 -2.489 0.000 0.432 47 G N 3.556 112.344 108.800 -0.020 0.000 2.291 47 G HA2 -0.373 3.834 3.960 0.107 0.000 0.271 47 G HA3 -0.373 3.612 3.960 0.041 0.000 0.271 47 G C -1.525 173.458 174.900 0.139 0.000 1.099 47 G CA 0.245 45.389 45.100 0.074 0.000 0.919 47 G HN -0.007 8.279 8.290 -0.007 0.000 0.496 48 K N -3.024 117.488 120.400 0.185 0.000 2.530 48 K HA 0.367 4.717 4.320 0.050 0.000 0.328 48 K C -2.887 173.780 176.600 0.113 0.000 1.266 48 K CA -2.088 54.270 56.287 0.119 0.000 1.084 48 K CB 0.828 33.431 32.500 0.172 0.000 1.379 48 K HN 0.071 8.365 8.250 0.195 0.073 0.491 49 P HA 0.351 5.046 4.420 0.183 -0.166 0.272 49 P C -1.301 175.893 177.300 -0.177 0.000 1.254 49 P CA -0.483 62.593 63.100 -0.040 0.000 0.795 49 P CB 0.680 32.181 31.700 -0.332 0.000 1.022 50 Y N -6.798 113.579 120.300 0.129 0.000 2.818 50 Y HA 0.030 4.640 4.550 0.099 0.000 0.341 50 Y C -0.622 175.366 175.900 0.147 0.000 1.283 50 Y CA 0.010 58.198 58.100 0.147 0.000 1.075 50 Y CB 3.811 42.408 38.460 0.229 0.000 1.370 50 Y HN 0.123 8.591 8.280 0.312 0.000 0.448 51 C N 0.106 119.609 119.300 0.338 0.000 2.634 51 C HA -0.119 4.452 4.460 0.185 0.000 0.417 51 C C 1.413 176.537 174.990 0.223 0.000 1.334 51 C CA 2.102 61.259 59.018 0.232 0.000 1.829 51 C CB -0.872 26.983 27.740 0.191 0.000 2.665 51 C HN 0.333 8.781 8.230 0.363 0.000 0.614 52 N N 3.133 121.915 118.700 0.137 0.000 2.166 52 N HA -0.276 4.402 4.740 -0.103 0.000 0.186 52 N C -0.743 174.855 175.510 0.146 0.000 1.019 52 N CA 2.922 56.004 53.050 0.053 0.000 0.856 52 N CB 0.684 39.190 38.487 0.032 0.000 0.993 52 N HN -0.039 8.420 8.380 0.131 0.000 0.426 53 H N -5.265 113.852 119.070 0.078 0.000 2.960 53 H HA 0.262 4.929 4.556 0.119 -0.039 0.323 53 H C -2.522 172.859 175.328 0.088 0.000 1.326 53 H CA -1.609 54.494 56.048 0.093 0.000 1.124 53 H CB 2.516 32.324 29.762 0.077 0.000 1.853 53 H HN -0.292 8.129 8.280 0.235 0.000 0.536 54 P HA -0.127 4.496 4.420 0.338 0.000 0.225 54 P C 0.474 177.768 177.300 -0.011 0.000 1.148 54 P CA 1.144 64.348 63.100 0.174 0.000 0.779 54 P CB 0.487 32.234 31.700 0.077 0.000 0.780 55 C N -2.466 116.850 119.300 0.026 0.000 2.413 55 C HA -0.239 4.151 4.460 -0.117 0.000 0.276 55 C C 2.199 177.111 174.990 -0.131 0.000 1.248 55 C CA 3.568 62.561 59.018 -0.042 0.000 1.742 55 C CB -1.395 26.396 27.740 0.086 0.000 2.017 55 C HN -0.258 7.964 8.230 0.087 0.061 0.481 56 Y N 1.130 121.334 120.300 -0.160 0.000 2.145 56 Y HA -0.503 3.969 4.550 -0.129 0.000 0.286 56 Y C 1.775 177.536 175.900 -0.232 0.000 1.145 56 Y CA 3.420 61.424 58.100 -0.159 0.000 1.148 56 Y CB -0.430 37.978 38.460 -0.087 0.000 0.981 56 Y HN -0.157 8.213 8.280 0.151 0.000 0.507 57 S N -1.815 113.814 115.700 -0.118 0.000 2.481 57 S HA -0.292 4.171 4.470 -0.013 0.000 0.231 57 S C 1.321 175.819 174.600 -0.170 0.000 0.996 57 S CA 2.003 60.092 58.200 -0.185 0.000 0.942 57 S CB -0.554 62.340 63.200 -0.511 0.000 0.768 57 S HN 0.018 8.121 8.310 -0.228 0.069 0.520 58 A N 1.299 123.977 122.820 -0.237 0.000 1.901 58 A HA -0.056 4.136 4.320 -0.213 0.000 0.210 58 A C 1.295 178.667 177.584 -0.354 0.000 1.208 58 A CA 2.067 53.941 52.037 -0.272 0.000 0.644 58 A CB 0.080 18.889 19.000 -0.318 0.000 0.863 58 A HN 0.007 7.864 8.150 -0.235 0.152 0.454 59 M N -3.887 115.402 119.600 -0.518 0.000 2.447 59 M HA -0.064 4.049 4.480 -0.612 0.000 0.266 59 M C 0.544 176.224 176.300 -1.033 0.000 1.120 59 M CA 1.211 56.029 55.300 -0.803 0.000 1.166 59 M CB 1.167 33.148 32.600 -1.033 0.000 1.349 59 M HN -0.618 7.375 8.290 -0.496 0.000 0.463 60 F N -0.213 119.425 119.950 -0.519 0.000 2.366 60 F HA 0.133 4.423 4.527 -0.395 0.000 0.357 60 F C -1.619 173.910 175.800 -0.452 0.000 1.107 60 F CA -1.063 56.618 58.000 -0.531 0.000 1.208 60 F CB -0.564 38.013 39.000 -0.704 0.000 1.464 60 F HN -0.600 7.322 8.300 -0.629 0.000 0.501 61 G N 0.139 108.850 108.800 -0.147 0.000 2.405 61 G HA2 -0.059 3.893 3.960 -0.013 0.000 0.303 61 G HA3 -0.059 3.865 3.960 -0.060 0.000 0.303 61 G C -3.183 171.684 174.900 -0.055 0.000 1.644 61 G CA -0.622 44.438 45.100 -0.067 0.000 0.899 61 G HN -0.499 7.693 8.290 -0.164 0.000 0.667 62 P HA 0.105 4.513 4.420 -0.019 0.000 0.267 62 P C -0.967 176.331 177.300 -0.004 0.000 1.200 62 P CA -0.244 62.853 63.100 -0.006 0.000 0.772 62 P CB 0.530 32.240 31.700 0.017 0.000 0.855 63 K N 0.111 120.506 120.400 -0.007 0.000 2.263 63 K HA 0.193 4.523 4.320 0.017 0.000 0.249 63 K C 0.127 176.744 176.600 0.029 0.000 1.076 63 K CA -1.160 55.129 56.287 0.003 0.000 0.884 63 K CB 0.807 33.290 32.500 -0.028 0.000 1.394 63 K HN -0.278 7.963 8.250 -0.014 0.000 0.476 64 G N 0.216 109.048 108.800 0.053 0.000 3.229 64 G HA2 0.090 4.107 3.960 0.096 0.000 0.165 64 G HA3 0.090 4.120 3.960 0.117 0.000 0.165 64 G C -0.117 174.861 174.900 0.131 0.000 1.753 64 G CA -0.227 44.933 45.100 0.100 0.000 1.054 64 G HN 0.255 8.574 8.290 0.048 0.000 0.544 65 F N 0.274 120.228 119.950 0.006 0.000 1.999 65 F HA 0.001 4.529 4.527 0.002 0.000 0.293 65 F C 0.352 176.150 175.800 -0.003 0.000 1.173 65 F CA 0.982 58.983 58.000 0.002 0.000 1.162 65 F CB 0.981 39.983 39.000 0.005 0.000 0.981 65 F HN -0.418 8.054 8.300 0.287 0.000 0.479 66 G N -0.712 108.075 108.800 -0.022 0.000 4.154 66 G HA2 -0.049 3.839 3.960 -0.121 0.000 0.228 66 G HA3 -0.049 3.698 3.960 -0.354 0.000 0.228 66 G C -1.326 173.574 174.900 0.001 0.000 2.157 66 G CA -0.217 44.794 45.100 -0.148 0.000 1.088 66 G HN -0.190 8.237 8.290 0.228 0.000 0.506 67 R N -0.118 120.427 120.500 0.075 0.000 2.702 67 R HA 0.198 4.597 4.340 0.097 0.000 0.314 67 R C 0.307 176.635 176.300 0.048 0.000 1.152 67 R CA -1.231 54.923 56.100 0.090 0.000 1.097 67 R CB -0.476 29.897 30.300 0.121 0.000 1.343 67 R HN 0.147 8.468 8.270 0.086 0.000 0.575 68 G N -0.147 108.662 108.800 0.015 0.000 2.554 68 G HA2 -0.055 3.909 3.960 0.006 0.000 0.238 68 G HA3 -0.055 3.894 3.960 -0.018 0.000 0.238 68 G C 0.135 175.043 174.900 0.013 0.000 1.259 68 G CA -0.592 44.509 45.100 0.002 0.000 0.843 68 G HN -0.616 7.581 8.290 -0.001 0.093 0.582 69 G N -1.434 107.377 108.800 0.018 0.000 2.712 69 G HA2 -0.043 3.931 3.960 0.023 0.000 0.258 69 G HA3 -0.043 3.934 3.960 0.030 0.000 0.258 69 G C -1.065 173.845 174.900 0.017 0.000 1.241 69 G CA -0.408 44.706 45.100 0.023 0.000 0.923 69 G HN 0.022 8.323 8.290 0.019 0.000 0.548 70 A N -2.147 120.683 122.820 0.016 0.000 1.973 70 A HA 0.033 4.359 4.320 0.010 0.000 0.210 70 A C -0.120 177.472 177.584 0.013 0.000 1.200 70 A CA 1.104 53.149 52.037 0.012 0.000 0.707 70 A CB 0.352 19.359 19.000 0.011 0.000 0.862 70 A HN 0.248 8.408 8.150 0.016 0.000 0.461 71 E N -3.467 116.745 120.200 0.021 0.000 2.186 71 E HA 0.076 4.439 4.350 0.022 0.000 0.244 71 E C -0.399 176.229 176.600 0.046 0.000 1.089 71 E CA 0.016 56.431 56.400 0.025 0.000 1.667 71 E CB 0.337 30.047 29.700 0.017 0.000 3.574 71 E HN 0.141 8.514 8.360 0.022 0.000 1.014 72 S N 3.422 119.144 115.700 0.036 0.000 2.429 72 S HA 0.321 4.857 4.470 0.111 0.000 0.302 72 S C -0.302 174.304 174.600 0.010 0.000 1.115 72 S CA -0.544 57.680 58.200 0.040 0.000 1.095 72 S CB 0.359 63.552 63.200 -0.010 0.000 0.987 72 S HN -0.098 8.223 8.310 0.019 0.000 0.474 73 H N 4.287 123.351 119.070 -0.011 0.000 2.660 73 H HA 0.192 4.735 4.556 -0.021 0.000 0.374 73 H C -0.525 174.802 175.328 -0.002 0.000 1.291 73 H CA 0.125 56.162 56.048 -0.019 0.000 1.437 73 H CB 0.603 30.341 29.762 -0.041 0.000 1.509 73 H HN 0.430 8.951 8.280 0.402 0.000 0.614 74 T N -1.766 112.765 114.554 -0.039 0.000 2.649 74 T HA -0.017 4.254 4.350 -0.132 0.000 0.305 74 T C -1.675 173.061 174.700 0.059 0.000 1.409 74 T CA -0.660 61.416 62.100 -0.041 0.000 1.021 74 T CB 0.861 69.721 68.868 -0.014 0.000 1.726 74 T HN 0.010 8.297 8.240 0.078 0.000 0.475 75 F N 4.580 124.528 119.950 -0.003 0.000 2.650 75 F HA -0.119 4.424 4.527 0.028 0.000 0.338 75 F C -1.168 174.640 175.800 0.013 0.000 1.311 75 F CA 0.302 58.310 58.000 0.014 0.000 1.106 75 F CB -0.631 38.376 39.000 0.012 0.000 1.500 75 F HN 0.122 8.562 8.300 0.234 0.000 0.670 76 K N 0.000 120.387 120.400 -0.021 0.000 2.780 76 K HA 0.000 4.386 4.320 0.109 0.000 0.191 76 K CA 0.000 56.302 56.287 0.025 0.000 0.838 76 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 76 K HN 0.000 8.136 8.250 -0.166 0.015 0.543