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 1ujy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSHQ LIVKARFNFK QTNEDELSVC KGDIIYVTRV EEGGWWEGTL DATA SEQUENCE NGRTGWFPSN YVREIKSSER SGPSSG 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 0.000 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.901 174.900 0.002 0.000 0.000 1 G CA 0.000 45.101 45.100 0.001 0.000 0.000 2 S N -1.070 114.630 115.700 0.001 0.000 3.916 2 S HA 0.142 4.614 4.470 0.003 0.000 0.231 2 S C -0.156 174.445 174.600 0.002 0.000 1.161 2 S CA 0.236 58.437 58.200 0.001 0.000 0.938 2 S CB 0.754 63.954 63.200 -0.000 0.000 1.170 2 S HN -0.077 8.233 8.310 0.000 0.000 0.508 3 S N 3.268 118.967 115.700 -0.001 0.000 3.305 3 S HA -0.161 4.308 4.470 -0.003 0.000 0.392 3 S C 0.147 174.748 174.600 0.001 0.000 0.833 3 S CA 0.036 58.235 58.200 -0.001 0.000 1.355 3 S CB 0.290 63.490 63.200 0.000 0.000 1.105 3 S HN -0.066 8.243 8.310 -0.002 0.000 0.614 4 G N 4.205 113.003 108.800 -0.003 0.000 2.393 4 G HA2 -0.125 3.837 3.960 0.003 0.000 0.268 4 G HA3 -0.125 3.829 3.960 -0.011 0.000 0.268 4 G C -0.519 174.383 174.900 0.004 0.000 1.472 4 G CA 0.016 45.115 45.100 -0.002 0.000 1.059 4 G HN 0.107 8.393 8.290 -0.006 0.000 0.555 5 S N -0.040 115.664 115.700 0.006 0.000 2.312 5 S HA 0.143 4.618 4.470 0.010 0.000 0.173 5 S C -0.950 173.657 174.600 0.011 0.000 1.488 5 S CA 0.143 58.353 58.200 0.016 0.000 1.239 5 S CB 0.093 63.316 63.200 0.038 0.000 1.215 5 S HN -0.163 8.146 8.310 -0.001 0.000 0.438 6 S N 4.703 120.401 115.700 -0.003 0.000 2.430 6 S HA 0.135 4.595 4.470 -0.017 0.000 0.282 6 S C -0.054 174.543 174.600 -0.005 0.000 1.186 6 S CA 0.401 58.595 58.200 -0.011 0.000 1.060 6 S CB -0.095 63.094 63.200 -0.017 0.000 0.966 6 S HN 0.214 8.521 8.310 -0.005 0.000 0.501 7 G N 5.709 114.509 108.800 -0.000 0.000 3.645 7 G HA2 0.030 3.982 3.960 -0.014 0.000 0.122 7 G HA3 0.030 3.989 3.960 -0.003 0.000 0.122 7 G C -1.365 173.532 174.900 -0.006 0.000 1.252 7 G CA 0.826 45.923 45.100 -0.005 0.000 1.225 7 G HN 0.385 8.678 8.290 0.006 0.000 0.541 8 S N -0.511 115.196 115.700 0.013 0.000 2.592 8 S HA 0.177 4.651 4.470 0.007 0.000 0.275 8 S C -1.237 173.403 174.600 0.067 0.000 1.169 8 S CA 1.043 59.248 58.200 0.009 0.000 0.958 8 S CB 1.313 64.483 63.200 -0.049 0.000 1.095 8 S HN -0.316 8.012 8.310 0.030 0.000 0.471 9 H N 4.587 123.620 119.070 -0.060 0.000 2.505 9 H HA 0.146 4.680 4.556 -0.036 0.000 0.289 9 H C -0.603 174.691 175.328 -0.056 0.000 1.052 9 H CA -0.374 55.644 56.048 -0.050 0.000 1.156 9 H CB 0.049 29.781 29.762 -0.051 0.000 1.507 9 H HN 0.211 8.559 8.280 0.114 0.000 0.548 10 Q N -2.279 117.498 119.800 -0.038 0.000 2.348 10 Q HA -0.304 4.204 4.340 -0.050 -0.198 0.331 10 Q C -0.878 175.103 176.000 -0.031 0.000 1.099 10 Q CA 0.545 56.321 55.803 -0.046 0.000 1.021 10 Q CB 0.021 28.710 28.738 -0.083 0.000 1.166 10 Q HN -0.426 7.742 8.270 -0.035 0.081 0.393 11 L N 4.290 125.512 121.223 -0.001 0.000 2.272 11 L HA 0.307 4.648 4.340 0.002 0.000 0.289 11 L C -1.494 175.458 176.870 0.138 0.000 1.032 11 L CA -1.373 53.486 54.840 0.032 0.000 0.810 11 L CB 2.122 44.170 42.059 -0.018 0.000 1.205 11 L HN 0.113 8.280 8.230 -0.020 0.051 0.422 12 I N 6.903 127.549 120.570 0.127 0.000 2.301 12 I HA 0.432 4.847 4.170 0.068 -0.205 0.292 12 I C -1.082 175.073 176.117 0.064 0.000 1.046 12 I CA -0.287 61.070 61.300 0.094 0.000 1.282 12 I CB 0.325 38.388 38.000 0.105 0.000 1.409 12 I HN 0.589 8.853 8.210 0.089 0.000 0.484 13 V N 4.795 124.730 119.914 0.035 0.000 2.638 13 V HA 0.601 4.798 4.120 0.062 -0.040 0.306 13 V C -2.271 173.796 176.094 -0.045 0.000 1.052 13 V CA -3.338 58.998 62.300 0.060 0.000 0.885 13 V CB 3.113 35.064 31.823 0.214 0.000 0.999 13 V HN 0.983 9.156 8.190 -0.028 0.000 0.424 14 K N 5.850 126.231 120.400 -0.033 0.000 2.143 14 K HA 0.267 4.517 4.320 -0.117 0.000 0.272 14 K C -0.686 175.882 176.600 -0.054 0.000 1.001 14 K CA -2.355 53.892 56.287 -0.066 0.000 0.915 14 K CB 2.670 35.145 32.500 -0.041 0.000 1.047 14 K HN -0.017 8.233 8.250 0.000 0.000 0.458 15 A N 4.302 127.067 122.820 -0.092 0.000 2.409 15 A HA -0.061 4.201 4.320 -0.096 0.000 0.246 15 A C 0.390 177.991 177.584 0.028 0.000 1.099 15 A CA 1.083 53.079 52.037 -0.070 0.000 0.789 15 A CB 0.545 19.480 19.000 -0.107 0.000 1.053 15 A HN -0.085 7.994 8.150 -0.119 0.000 0.503 16 R N -0.941 119.630 120.500 0.118 0.000 2.084 16 R HA 0.029 4.443 4.340 0.123 0.000 0.209 16 R C -0.990 175.491 176.300 0.302 0.000 1.173 16 R CA 1.856 58.081 56.100 0.208 0.000 1.053 16 R CB 1.675 32.151 30.300 0.294 0.000 0.948 16 R HN 0.406 8.754 8.270 0.130 0.000 0.460 17 F N -6.455 113.546 119.950 0.085 0.000 2.869 17 F HA 0.222 4.781 4.527 0.054 0.000 0.325 17 F C -2.556 173.321 175.800 0.129 0.000 1.184 17 F CA -2.642 55.410 58.000 0.087 0.000 0.951 17 F CB 0.913 39.963 39.000 0.085 0.000 1.421 17 F HN -0.793 7.805 8.300 0.497 0.000 0.501 18 N N 0.535 119.075 118.700 -0.267 0.000 2.411 18 N HA -0.221 4.510 4.740 -0.206 -0.115 0.282 18 N C -1.869 173.139 175.510 -0.836 0.000 1.322 18 N CA 1.454 54.288 53.050 -0.359 0.000 0.943 18 N CB -0.563 37.870 38.487 -0.090 0.000 1.266 18 N HN -0.018 8.452 8.380 0.151 0.000 0.486 19 F N 7.362 126.894 119.950 -0.698 0.000 2.375 19 F HA 0.184 4.310 4.527 -0.668 0.000 0.361 19 F C -2.025 173.642 175.800 -0.222 0.000 1.117 19 F CA -1.442 56.231 58.000 -0.546 0.000 1.037 19 F CB 2.904 41.661 39.000 -0.405 0.000 1.192 19 F HN 0.585 8.656 8.300 -0.197 0.111 0.452 20 K N 8.159 128.252 120.400 -0.512 0.000 2.174 20 K HA 0.179 4.423 4.320 -0.127 0.000 0.275 20 K C -0.527 175.828 176.600 -0.408 0.000 1.015 20 K CA -1.240 54.865 56.287 -0.303 0.000 0.933 20 K CB 1.849 34.230 32.500 -0.197 0.000 1.025 20 K HN 0.238 8.135 8.250 -0.588 0.000 0.463 21 Q N 5.055 124.804 119.800 -0.085 0.000 2.288 21 Q HA 0.087 4.483 4.340 0.094 0.000 0.254 21 Q C 0.248 176.253 176.000 0.007 0.000 0.932 21 Q CA 0.094 55.926 55.803 0.050 0.000 0.902 21 Q CB 0.752 29.589 28.738 0.165 0.000 1.203 21 Q HN -0.038 8.225 8.270 -0.012 0.000 0.415 22 T N -0.656 113.927 114.554 0.049 0.000 2.951 22 T HA -0.186 4.164 4.350 0.000 0.000 0.268 22 T C -0.334 174.388 174.700 0.037 0.000 1.073 22 T CA 1.318 63.439 62.100 0.036 0.000 1.134 22 T CB 0.286 69.197 68.868 0.073 0.000 0.884 22 T HN 0.343 8.658 8.240 0.125 0.000 0.479 23 N N -1.588 117.148 118.700 0.060 0.000 2.823 23 N HA 0.141 4.900 4.740 0.031 0.000 0.251 23 N C -0.797 174.754 175.510 0.068 0.000 1.392 23 N CA -0.286 52.791 53.050 0.045 0.000 0.864 23 N CB 3.270 41.770 38.487 0.021 0.000 1.481 23 N HN -0.962 7.457 8.380 0.098 0.020 0.508 24 E N -0.631 119.600 120.200 0.053 0.000 2.265 24 E HA -0.341 4.052 4.350 0.071 0.000 0.196 24 E C -0.075 176.574 176.600 0.081 0.000 0.996 24 E CA 2.575 59.013 56.400 0.062 0.000 0.832 24 E CB -0.196 29.530 29.700 0.044 0.000 0.756 24 E HN 0.546 8.928 8.360 0.037 0.000 0.491 25 D N -1.116 119.325 120.400 0.069 0.000 2.144 25 D HA -0.092 4.596 4.640 0.081 0.000 0.199 25 D C 0.261 176.652 176.300 0.153 0.000 0.984 25 D CA 1.791 55.840 54.000 0.081 0.000 0.834 25 D CB 0.078 40.893 40.800 0.024 0.000 0.955 25 D HN 0.063 8.434 8.370 0.047 0.027 0.465 26 E N -3.308 116.991 120.200 0.166 0.000 2.359 26 E HA 0.170 4.797 4.350 0.357 -0.063 0.255 26 E C -0.862 175.912 176.600 0.290 0.000 1.191 26 E CA -0.445 56.125 56.400 0.284 0.000 0.952 26 E CB 1.627 31.516 29.700 0.315 0.000 1.152 26 E HN -0.736 7.589 8.360 0.126 0.111 0.496 27 L N -0.924 120.523 121.223 0.373 0.000 2.448 27 L HA 0.228 4.885 4.340 0.197 -0.198 0.258 27 L C -1.301 175.748 176.870 0.297 0.000 1.104 27 L CA -0.576 54.427 54.840 0.273 0.000 0.800 27 L CB 2.362 44.573 42.059 0.253 0.000 1.241 27 L HN 0.003 8.465 8.230 0.492 0.063 0.472 28 S N -1.194 114.609 115.700 0.173 0.000 2.668 28 S HA 0.208 4.946 4.470 0.446 0.000 0.277 28 S C -1.679 172.966 174.600 0.075 0.000 1.170 28 S CA -0.911 57.417 58.200 0.213 0.000 0.994 28 S CB 0.889 64.172 63.200 0.139 0.000 1.051 28 S HN -0.174 8.185 8.310 0.081 0.000 0.484 29 V N 0.784 120.758 119.914 0.099 0.000 2.914 29 V HA 0.572 4.652 4.120 -0.067 0.000 0.314 29 V C -2.031 174.053 176.094 -0.018 0.000 1.084 29 V CA -1.994 60.278 62.300 -0.047 0.000 0.963 29 V CB 2.684 34.383 31.823 -0.207 0.000 1.025 29 V HN -0.133 8.263 8.190 0.343 0.000 0.432 30 C N 2.096 121.363 119.300 -0.055 0.000 3.030 30 C HA 0.161 4.570 4.460 -0.084 0.000 0.232 30 C C -0.533 174.427 174.990 -0.051 0.000 2.248 30 C CA -0.288 58.694 59.018 -0.059 0.000 1.528 30 C CB 1.900 29.618 27.740 -0.037 0.000 1.255 30 C HN 0.454 8.784 8.230 -0.066 -0.139 0.775 31 K N -0.841 119.539 120.400 -0.034 0.000 2.557 31 K HA 0.074 4.391 4.320 -0.004 0.000 0.261 31 K C -1.075 175.509 176.600 -0.026 0.000 0.932 31 K CA -0.337 55.943 56.287 -0.013 0.000 0.829 31 K CB 2.344 34.853 32.500 0.014 0.000 1.358 31 K HN -0.556 7.793 8.250 -0.037 -0.121 0.430 32 G N 2.392 111.177 108.800 -0.025 0.000 2.370 32 G HA2 -0.267 3.672 3.960 -0.035 0.000 0.293 32 G HA3 -0.267 3.678 3.960 -0.026 0.000 0.293 32 G C -1.181 173.682 174.900 -0.061 0.000 0.992 32 G CA 0.679 45.757 45.100 -0.036 0.000 1.247 32 G HN 0.339 8.621 8.290 -0.013 0.000 0.505 33 D N 0.103 120.448 120.400 -0.092 0.000 2.330 33 D HA 0.043 4.615 4.640 -0.113 0.000 0.249 33 D C -0.830 175.353 176.300 -0.195 0.000 1.306 33 D CA -1.059 52.862 54.000 -0.132 0.000 0.956 33 D CB 1.318 42.038 40.800 -0.134 0.000 1.261 33 D HN -0.370 7.943 8.370 -0.094 0.000 0.544 34 I N 2.747 123.193 120.570 -0.207 0.000 2.741 34 I HA -0.248 3.946 4.170 -0.222 -0.157 0.288 34 I C -0.282 175.554 176.117 -0.468 0.000 1.192 34 I CA -0.157 60.971 61.300 -0.287 0.000 1.426 34 I CB -0.521 37.323 38.000 -0.260 0.000 1.367 34 I HN 0.412 8.522 8.210 -0.165 0.000 0.563 35 I N 6.969 127.276 120.570 -0.438 0.000 2.562 35 I HA 0.232 4.214 4.170 -0.536 -0.134 0.301 35 I C -1.176 174.724 176.117 -0.362 0.000 1.003 35 I CA -1.368 59.653 61.300 -0.466 0.000 1.127 35 I CB 2.995 40.679 38.000 -0.527 0.000 1.304 35 I HN 1.197 9.089 8.210 -0.307 0.134 0.446 36 Y N 4.607 124.893 120.300 -0.023 0.000 2.369 36 Y HA 0.464 5.242 4.550 -0.006 -0.232 0.337 36 Y C 0.264 176.165 175.900 0.001 0.000 0.961 36 Y CA -2.343 55.750 58.100 -0.010 0.000 1.186 36 Y CB 0.280 38.720 38.460 -0.033 0.000 1.139 36 Y HN 1.079 9.207 8.280 -0.110 0.086 0.494 37 V N 5.939 125.925 119.914 0.121 0.000 2.455 37 V HA -0.010 4.205 4.120 -0.044 -0.121 0.273 37 V C 0.339 176.314 176.094 -0.198 0.000 1.045 37 V CA -0.050 62.188 62.300 -0.103 0.000 0.976 37 V CB -1.444 30.166 31.823 -0.356 0.000 0.993 37 V HN 0.969 9.150 8.190 0.130 0.087 0.475 38 T N 9.401 123.815 114.554 -0.233 0.000 3.056 38 T HA 0.138 4.395 4.350 -0.156 0.000 0.241 38 T C 0.791 175.321 174.700 -0.283 0.000 1.006 38 T CA 0.991 62.969 62.100 -0.205 0.000 1.115 38 T CB 0.899 69.683 68.868 -0.140 0.000 0.939 38 T HN 0.563 8.652 8.240 -0.252 0.000 0.462 39 R N 0.919 121.175 120.500 -0.407 0.000 2.065 39 R HA -0.173 4.006 4.340 -0.268 0.000 0.224 39 R C 0.293 176.312 176.300 -0.468 0.000 1.161 39 R CA 2.186 58.036 56.100 -0.415 0.000 0.923 39 R CB 0.927 30.863 30.300 -0.606 0.000 0.822 39 R HN -0.334 7.656 8.270 -0.466 0.000 0.437 40 V N -1.921 117.501 119.914 -0.819 0.000 5.149 40 V HA -0.305 2.257 4.120 -2.597 0.000 0.365 40 V C -1.293 174.635 176.094 -0.276 0.000 0.607 40 V CA 0.919 62.557 62.300 -1.105 0.000 1.433 40 V CB -1.251 30.114 31.823 -0.762 0.000 1.723 40 V HN -0.012 7.597 8.190 -0.969 0.000 0.491 41 E N 2.806 123.032 120.200 0.044 0.000 2.222 41 E HA 0.242 4.731 4.350 0.231 0.000 0.272 41 E C -0.140 176.775 176.600 0.526 0.000 0.982 41 E CA -1.160 55.456 56.400 0.361 0.000 0.842 41 E CB 2.311 32.291 29.700 0.467 0.000 1.144 41 E HN -0.201 8.150 8.360 -0.015 0.000 0.397 42 E N 1.681 122.074 120.200 0.321 0.000 2.481 42 E HA -0.052 4.435 4.350 0.227 0.000 0.198 42 E C 0.986 177.687 176.600 0.169 0.000 1.027 42 E CA 0.602 57.136 56.400 0.223 0.000 0.900 42 E CB -0.266 29.531 29.700 0.161 0.000 0.993 42 E HN 0.394 8.906 8.360 0.253 0.000 0.482 43 G N 1.025 109.954 108.800 0.215 0.000 2.446 43 G HA2 -0.207 3.837 3.960 0.140 0.000 0.217 43 G HA3 -0.207 3.882 3.960 0.215 0.000 0.217 43 G C 0.223 175.230 174.900 0.178 0.000 1.168 43 G CA 0.941 46.154 45.100 0.189 0.000 0.771 43 G HN 0.339 8.742 8.290 0.268 0.048 0.551 44 G N -3.025 105.901 108.800 0.211 0.000 3.617 44 G HA2 -0.014 3.930 3.960 -0.027 0.000 0.217 44 G HA3 -0.014 3.982 3.960 0.059 0.000 0.217 44 G C -1.450 173.441 174.900 -0.014 0.000 0.967 44 G CA -0.475 44.662 45.100 0.062 0.000 0.878 44 G HN -0.397 8.072 8.290 0.298 0.000 0.439 45 W N -0.899 120.503 121.300 0.170 0.000 2.509 45 W HA 0.243 4.972 4.660 0.116 0.000 0.351 45 W C -1.675 175.112 176.519 0.446 0.000 1.107 45 W CA -1.262 56.245 57.345 0.271 0.000 1.264 45 W CB 1.764 31.431 29.460 0.345 0.000 1.312 45 W HN -0.800 7.765 8.180 0.641 0.000 0.608 46 W N 0.297 121.609 121.300 0.021 0.000 2.781 46 W HA 0.284 4.778 4.660 -0.276 0.000 0.333 46 W C -1.788 174.229 176.519 -0.836 0.000 1.047 46 W CA -1.325 55.730 57.345 -0.483 0.000 1.236 46 W CB 3.590 32.609 29.460 -0.735 0.000 1.394 46 W HN 0.752 8.960 8.180 0.218 0.102 0.466 47 E N 6.617 126.236 120.200 -0.968 0.000 2.146 47 E HA 0.426 4.444 4.350 -0.819 -0.159 0.282 47 E C -1.449 174.865 176.600 -0.476 0.000 0.989 47 E CA -1.130 54.611 56.400 -1.097 0.000 0.799 47 E CB 1.805 30.283 29.700 -2.036 0.000 1.088 47 E HN 0.399 8.137 8.360 -1.036 0.000 0.397 48 G N 4.326 113.125 108.800 -0.001 0.000 3.058 48 G HA2 0.655 4.713 3.960 -0.011 0.000 0.282 48 G HA3 0.655 4.821 3.960 0.409 0.039 0.282 48 G C -2.608 172.364 174.900 0.120 0.000 1.248 48 G CA -0.398 44.796 45.100 0.157 0.000 0.822 48 G HN 0.121 8.511 8.290 0.167 0.000 0.579 49 T N 0.441 115.068 114.554 0.123 0.000 2.971 49 T HA 0.401 4.886 4.350 0.063 -0.097 0.304 49 T C -1.935 172.774 174.700 0.015 0.000 1.038 49 T CA -0.107 62.050 62.100 0.095 0.000 1.007 49 T CB 2.926 71.882 68.868 0.146 0.000 1.055 49 T HN 0.217 8.514 8.240 0.152 0.034 0.451 50 L N 4.953 126.152 121.223 -0.040 0.000 2.331 50 L HA 0.426 4.629 4.340 -0.228 0.000 0.268 50 L C -1.226 175.618 176.870 -0.044 0.000 1.015 50 L CA -3.302 51.464 54.840 -0.123 0.000 0.807 50 L CB 3.526 45.487 42.059 -0.162 0.000 1.293 50 L HN 0.721 8.799 8.230 -0.009 0.147 0.451 51 N N 4.218 122.875 118.700 -0.071 0.000 2.328 51 N HA -0.207 4.548 4.740 0.024 0.000 0.290 51 N C 0.281 175.792 175.510 0.001 0.000 1.355 51 N CA 2.049 55.089 53.050 -0.017 0.000 1.009 51 N CB -1.036 37.431 38.487 -0.034 0.000 1.426 51 N HN 0.771 9.073 8.380 -0.129 0.000 0.488 52 G N 1.589 110.404 108.800 0.025 0.000 2.198 52 G HA2 -0.463 3.515 3.960 0.030 0.000 0.260 52 G HA3 -0.463 3.508 3.960 0.017 0.000 0.260 52 G C -1.203 173.709 174.900 0.020 0.000 1.025 52 G CA 0.182 45.296 45.100 0.023 0.000 0.769 52 G HN 0.176 8.495 8.290 0.048 0.000 0.507 53 R N -1.834 118.677 120.500 0.018 0.000 2.855 53 R HA 0.581 4.938 4.340 0.029 0.000 0.266 53 R C -1.538 174.783 176.300 0.034 0.000 1.034 53 R CA -1.757 54.355 56.100 0.021 0.000 0.944 53 R CB 4.523 34.822 30.300 -0.001 0.000 1.219 53 R HN 0.320 8.445 8.270 0.019 0.156 0.474 54 T N -1.119 113.469 114.554 0.055 0.000 2.718 54 T HA 0.366 4.878 4.350 0.070 -0.120 0.306 54 T C -1.649 173.130 174.700 0.131 0.000 1.485 54 T CA -0.724 61.423 62.100 0.077 0.000 0.997 54 T CB 3.071 71.978 68.868 0.065 0.000 1.504 54 T HN 0.204 8.482 8.240 0.063 0.000 0.497 55 G N 0.376 109.273 108.800 0.160 0.000 2.331 55 G HA2 -0.187 4.055 3.960 0.323 0.000 0.402 55 G HA3 -0.187 4.061 3.960 0.300 -0.109 0.402 55 G C -2.910 172.191 174.900 0.336 0.000 1.275 55 G CA -0.352 44.917 45.100 0.282 0.000 1.003 55 G HN -0.499 7.852 8.290 0.103 0.000 0.500 56 W N -2.252 119.208 121.300 0.268 0.000 2.436 56 W HA 0.614 5.577 4.660 0.241 -0.159 0.347 56 W C -0.569 176.268 176.519 0.530 0.000 1.136 56 W CA -1.016 56.523 57.345 0.323 0.000 1.286 56 W CB 2.469 32.071 29.460 0.237 0.000 1.253 56 W HN -0.008 8.596 8.180 0.707 0.000 0.617 57 F N -5.802 114.447 119.950 0.499 0.000 2.770 57 F HA 0.470 5.107 4.527 0.183 0.000 0.313 57 F C -2.985 172.785 175.800 -0.051 0.000 1.154 57 F CA -2.424 55.642 58.000 0.109 0.000 0.923 57 F CB 0.987 39.880 39.000 -0.179 0.000 1.301 57 F HN 0.819 9.058 8.300 0.082 0.111 0.449 58 P HA 0.403 4.547 4.420 -0.460 0.000 0.276 58 P C 0.078 177.318 177.300 -0.100 0.000 1.264 58 P CA -0.601 62.245 63.100 -0.423 0.000 0.769 58 P CB 0.390 31.519 31.700 -0.951 0.000 0.840 59 S N 5.909 121.456 115.700 -0.255 0.000 2.377 59 S HA -0.341 4.220 4.470 0.152 0.000 0.223 59 S C 0.717 175.220 174.600 -0.161 0.000 1.030 59 S CA 3.190 61.243 58.200 -0.246 0.000 0.970 59 S CB -0.274 62.276 63.200 -1.084 0.000 0.830 59 S HN 0.264 8.322 8.310 -0.420 0.000 0.473 60 N N 0.528 119.126 118.700 -0.169 0.000 2.137 60 N HA -0.326 4.324 4.740 -0.149 0.000 0.190 60 N C 1.631 177.194 175.510 0.088 0.000 1.017 60 N CA 3.309 56.328 53.050 -0.053 0.000 0.859 60 N CB 0.050 38.535 38.487 -0.004 0.000 1.002 60 N HN 0.309 8.540 8.380 -0.249 0.000 0.428 61 Y N -3.633 116.625 120.300 -0.070 0.000 2.092 61 Y HA -0.189 4.364 4.550 0.005 0.000 0.282 61 Y C 1.141 177.060 175.900 0.033 0.000 1.126 61 Y CA 0.891 59.000 58.100 0.015 0.000 1.111 61 Y CB 0.098 38.610 38.460 0.087 0.000 0.987 61 Y HN -0.473 8.107 8.280 0.512 0.007 0.489 62 V N -3.575 116.475 119.914 0.226 0.000 3.139 62 V HA -0.318 3.955 4.120 0.122 -0.080 0.307 62 V C -0.926 175.215 176.094 0.079 0.000 1.095 62 V CA 0.086 62.462 62.300 0.127 0.000 1.160 62 V CB 0.439 32.320 31.823 0.096 0.000 1.003 62 V HN -0.877 7.465 8.190 0.253 0.000 0.489 63 R N 2.043 122.575 120.500 0.053 0.000 2.532 63 R HA 0.115 4.468 4.340 0.022 0.000 0.272 63 R C -1.171 175.158 176.300 0.048 0.000 1.032 63 R CA -0.947 55.173 56.100 0.034 0.000 1.089 63 R CB 2.659 32.972 30.300 0.020 0.000 1.098 63 R HN 0.470 8.766 8.270 0.044 0.000 0.526 64 E N 0.812 121.038 120.200 0.044 0.000 2.179 64 E HA 0.067 4.474 4.350 0.095 0.000 0.275 64 E C -0.687 175.940 176.600 0.045 0.000 0.945 64 E CA -0.640 55.801 56.400 0.068 0.000 0.792 64 E CB 1.392 31.139 29.700 0.079 0.000 1.125 64 E HN 0.224 8.600 8.360 0.027 0.000 0.397 65 I N 5.744 126.342 120.570 0.047 0.000 2.899 65 I HA 0.129 4.313 4.170 0.022 0.000 0.257 65 I C 1.043 177.179 176.117 0.032 0.000 1.115 65 I CA -0.503 60.815 61.300 0.030 0.000 1.451 65 I CB 0.348 38.359 38.000 0.019 0.000 1.251 65 I HN 0.417 8.664 8.210 0.061 0.000 0.456 66 K N 1.581 122.004 120.400 0.039 0.000 2.473 66 K HA -0.161 4.169 4.320 0.018 0.000 0.277 66 K C 0.761 177.377 176.600 0.027 0.000 1.052 66 K CA 1.144 57.447 56.287 0.026 0.000 1.114 66 K CB 0.179 32.689 32.500 0.017 0.000 0.869 66 K HN -0.599 7.682 8.250 0.051 0.000 0.481 67 S N 3.114 118.824 115.700 0.017 0.000 2.524 67 S HA -0.005 4.480 4.470 0.024 0.000 0.216 67 S C 1.404 176.015 174.600 0.018 0.000 0.987 67 S CA 2.096 60.307 58.200 0.019 0.000 0.909 67 S CB 0.098 63.307 63.200 0.015 0.000 0.781 67 S HN 0.493 8.811 8.310 0.012 0.000 0.521 68 S N 0.536 116.241 115.700 0.008 0.000 2.548 68 S HA 0.001 4.482 4.470 0.018 0.000 0.215 68 S C 0.941 175.544 174.600 0.006 0.000 0.976 68 S CA 1.892 60.095 58.200 0.006 0.000 0.908 68 S CB 0.109 63.305 63.200 -0.008 0.000 0.781 68 S HN -0.070 8.203 8.310 -0.000 0.037 0.519 69 E N 0.156 120.359 120.200 0.005 0.000 2.251 69 E HA 0.008 4.527 4.350 0.013 -0.161 0.194 69 E C 2.416 179.065 176.600 0.082 0.000 0.964 69 E CA 1.140 57.555 56.400 0.025 0.000 0.868 69 E CB 0.033 29.738 29.700 0.009 0.000 0.828 69 E HN 0.057 8.270 8.360 0.010 0.153 0.481 70 R N 1.203 121.745 120.500 0.070 0.000 2.082 70 R HA -0.203 4.207 4.340 0.092 -0.015 0.234 70 R C 1.436 177.774 176.300 0.063 0.000 1.136 70 R CA 3.030 59.172 56.100 0.070 0.000 0.935 70 R CB 0.057 30.385 30.300 0.046 0.000 0.842 70 R HN -0.618 7.661 8.270 0.053 0.023 0.430 71 S N -3.560 112.171 115.700 0.051 0.000 2.671 71 S HA 0.031 4.527 4.470 0.045 0.000 0.220 71 S C -0.979 173.656 174.600 0.059 0.000 0.951 71 S CA 0.569 58.797 58.200 0.047 0.000 0.932 71 S CB 0.641 63.862 63.200 0.035 0.000 0.777 71 S HN -0.287 8.050 8.310 0.044 0.000 0.508 72 G N 0.250 109.096 108.800 0.076 0.000 3.191 72 G HA2 0.248 4.261 3.960 0.090 0.000 0.309 72 G HA3 0.248 4.377 3.960 0.104 -0.107 0.309 72 G C -2.872 172.109 174.900 0.136 0.000 1.596 72 G CA -0.958 44.202 45.100 0.100 0.000 0.955 72 G HN -0.704 7.466 8.290 0.079 0.167 0.508 73 P HA 0.173 4.702 4.420 0.183 0.000 0.225 73 P C -0.596 176.793 177.300 0.149 0.000 1.768 73 P CA -0.979 62.215 63.100 0.156 0.000 0.943 73 P CB -1.873 29.914 31.700 0.145 0.000 1.936 74 S N 0.212 116.044 115.700 0.221 0.000 2.260 74 S HA -0.455 4.254 4.470 0.399 0.000 0.243 74 S C 0.089 174.700 174.600 0.018 0.000 1.065 74 S CA 2.606 60.911 58.200 0.176 0.000 2.199 74 S CB -0.781 62.469 63.200 0.083 0.000 1.307 74 S HN 0.604 9.007 8.310 0.278 0.073 0.497 75 S N -0.406 115.307 115.700 0.022 0.000 4.257 75 S HA 0.159 4.634 4.470 0.008 0.000 0.208 75 S C -0.449 174.165 174.600 0.024 0.000 1.152 75 S CA 0.146 58.347 58.200 0.002 0.000 1.110 75 S CB 2.070 65.247 63.200 -0.039 0.000 1.434 75 S HN 0.195 8.488 8.310 0.044 0.044 0.509 76 G N 0.000 108.817 108.800 0.028 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 76 G CA 0.000 45.122 45.100 0.036 0.000 0.502 76 G HN 0.000 8.303 8.290 0.022 0.000 0.925