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 1yfc_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKASE 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 -5 T HA 0.000 4.293 4.350 -0.095 0.000 0.228 -5 T C 0.000 174.681 174.700 -0.032 0.000 1.109 -5 T CA 0.000 61.949 62.100 -0.252 0.000 1.349 -5 T CB 0.000 68.680 68.868 -0.313 0.000 0.612 -4 E N 1.546 121.712 120.200 -0.057 0.000 2.364 -4 E HA 0.115 4.524 4.350 0.098 0.000 0.203 -4 E C 0.718 177.494 176.600 0.293 0.000 0.888 -4 E CA -0.127 56.330 56.400 0.094 0.000 0.989 -4 E CB 1.793 31.502 29.700 0.015 0.000 0.985 -4 E HN -0.212 8.145 8.360 -0.292 -0.172 0.499 -3 F N -0.472 119.464 119.950 -0.024 0.000 2.553 -3 F HA -0.153 4.368 4.527 -0.011 0.000 0.292 -3 F C 0.727 176.518 175.800 -0.014 0.000 1.267 -3 F CA -2.696 55.294 58.000 -0.017 0.000 1.323 -3 F CB -0.483 38.505 39.000 -0.020 0.000 1.266 -3 F HN -0.836 7.659 8.300 0.114 -0.126 0.537 -2 K N 0.018 120.359 120.400 -0.099 0.000 2.504 -2 K HA -0.035 4.207 4.320 -0.131 0.000 0.199 -2 K C -0.969 175.278 176.600 -0.589 0.000 1.028 -2 K CA -0.604 55.539 56.287 -0.241 0.000 1.164 -2 K CB -0.189 32.237 32.500 -0.123 0.000 0.877 -2 K HN 0.148 8.708 8.250 -0.026 -0.326 0.508 2 S N -0.262 115.426 115.700 -0.020 0.000 2.949 2 S HA -0.033 4.434 4.470 -0.005 0.000 0.136 2 S C -0.876 173.737 174.600 0.023 0.000 0.855 2 S CA 1.032 59.229 58.200 -0.005 0.000 0.869 2 S CB 0.038 63.226 63.200 -0.021 0.000 1.577 2 S HN 0.106 8.425 8.310 0.014 0.000 0.602 3 A N 0.586 123.438 122.820 0.053 0.000 2.715 3 A HA -0.394 3.990 4.320 0.107 0.000 0.301 3 A C -0.813 176.796 177.584 0.043 0.000 1.515 3 A CA 1.315 53.392 52.037 0.065 0.000 0.816 3 A CB -0.860 18.168 19.000 0.046 0.000 1.004 3 A HN 0.235 8.426 8.150 0.068 0.000 0.483 4 K N -2.409 118.019 120.400 0.047 0.000 3.040 4 K HA -0.226 4.103 4.320 0.015 0.000 0.353 4 K C 1.573 178.182 176.600 0.015 0.000 1.045 4 K CA 0.952 57.255 56.287 0.028 0.000 1.127 4 K CB 0.684 33.203 32.500 0.031 0.000 1.003 4 K HN -0.252 8.026 8.250 0.062 0.009 0.438 5 K N 0.007 120.414 120.400 0.011 0.000 2.751 5 K HA 0.028 4.328 4.320 -0.032 0.000 0.252 5 K C -0.476 176.096 176.600 -0.047 0.000 1.277 5 K CA -0.325 55.952 56.287 -0.017 0.000 1.226 5 K CB -2.102 30.395 32.500 -0.006 0.000 1.658 5 K HN 0.424 8.687 8.250 0.022 0.000 0.303 6 G N -1.009 107.728 108.800 -0.106 0.000 2.486 6 G HA2 0.077 3.915 3.960 -0.203 0.000 0.210 6 G HA3 0.077 3.857 3.960 -0.300 0.000 0.210 6 G C -0.340 174.106 174.900 -0.757 0.000 1.168 6 G CA 0.652 45.520 45.100 -0.385 0.000 0.820 6 G HN -0.303 7.886 8.290 -0.068 0.060 0.544 7 A N 1.140 123.697 122.820 -0.439 0.000 1.851 7 A HA -0.326 3.745 4.320 -0.416 0.000 0.216 7 A C 1.562 179.027 177.584 -0.199 0.000 1.195 7 A CA 3.366 55.212 52.037 -0.319 0.000 0.622 7 A CB -1.238 17.664 19.000 -0.164 0.000 0.831 7 A HN 0.123 8.115 8.150 -0.263 0.000 0.444 8 T N -1.185 113.292 114.554 -0.128 0.000 2.996 8 T HA -0.258 4.065 4.350 -0.046 0.000 0.271 8 T C 1.523 176.200 174.700 -0.038 0.000 1.126 8 T CA 3.333 65.396 62.100 -0.062 0.000 1.103 8 T CB -0.398 68.445 68.868 -0.042 0.000 0.870 8 T HN 0.116 8.284 8.240 -0.120 0.000 0.528 9 L N 0.903 122.076 121.223 -0.084 0.000 1.995 9 L HA -0.267 4.086 4.340 0.022 0.000 0.206 9 L C 1.417 178.328 176.870 0.069 0.000 1.098 9 L CA 2.934 57.764 54.840 -0.015 0.000 0.762 9 L CB 0.036 42.082 42.059 -0.021 0.000 0.900 9 L HN -0.749 7.236 8.230 -0.185 0.134 0.441 10 F N -1.228 118.646 119.950 -0.127 0.000 2.082 10 F HA -0.456 4.128 4.527 0.095 0.000 0.298 10 F C 2.168 177.967 175.800 -0.002 0.000 1.091 10 F CA 2.240 60.240 58.000 0.000 0.000 1.230 10 F CB -0.322 38.672 39.000 -0.012 0.000 0.983 10 F HN -0.538 7.704 8.300 -0.096 0.000 0.485 11 K N -1.783 118.792 120.400 0.293 0.000 1.986 11 K HA -0.499 3.935 4.320 0.189 0.000 0.230 11 K C 0.455 177.149 176.600 0.157 0.000 1.048 11 K CA 4.016 60.407 56.287 0.174 0.000 1.008 11 K CB -0.215 32.318 32.500 0.054 0.000 0.737 11 K HN -0.546 7.806 8.250 0.162 -0.005 0.447 12 T N -7.164 107.449 114.554 0.098 0.000 3.285 12 T HA 0.041 4.439 4.350 0.080 0.000 0.232 12 T C -0.137 174.614 174.700 0.085 0.000 0.973 12 T CA 0.385 62.531 62.100 0.078 0.000 1.023 12 T CB -1.359 67.538 68.868 0.049 0.000 1.158 12 T HN -0.378 7.907 8.240 0.074 0.000 0.590 13 R N -0.351 120.208 120.500 0.099 0.000 3.353 13 R HA 0.301 4.729 4.340 0.146 0.000 0.123 13 R C -0.759 175.560 176.300 0.030 0.000 0.773 13 R CA 1.377 57.541 56.100 0.107 0.000 1.642 13 R CB 2.014 32.378 30.300 0.106 0.000 1.666 13 R HN -0.005 8.197 8.270 0.116 0.138 0.485 14 C N -3.106 116.125 119.300 -0.116 0.000 2.683 14 C HA 0.391 4.761 4.460 -0.150 0.000 0.491 14 C C 1.412 176.415 174.990 0.021 0.000 1.342 14 C CA -0.047 58.803 59.018 -0.280 0.000 2.476 14 C CB 2.324 29.434 27.740 -1.051 0.000 3.150 14 C HN 0.481 8.550 8.230 -0.038 0.138 0.551 15 L N 2.814 124.220 121.223 0.305 0.000 2.089 15 L HA -0.284 4.671 4.340 0.595 -0.258 0.213 15 L C 1.258 178.234 176.870 0.176 0.000 1.079 15 L CA 3.122 58.212 54.840 0.417 0.000 0.758 15 L CB 0.045 42.322 42.059 0.363 0.000 0.891 15 L HN 0.646 9.004 8.230 0.438 0.135 0.433 16 Q N -4.144 115.722 119.800 0.111 0.000 2.308 16 Q HA -0.281 4.094 4.340 0.057 0.000 0.209 16 Q C 0.737 176.746 176.000 0.015 0.000 0.985 16 Q CA 2.371 58.208 55.803 0.057 0.000 0.881 16 Q CB -0.349 28.419 28.738 0.050 0.000 0.917 16 Q HN -0.103 8.230 8.270 0.117 0.008 0.443 17 C N -4.406 114.881 119.300 -0.022 0.000 2.426 17 C HA 0.316 4.713 4.460 -0.104 0.000 0.436 17 C C 0.116 175.015 174.990 -0.152 0.000 1.380 17 C CA 0.723 59.645 59.018 -0.159 0.000 2.446 17 C CB 2.964 30.493 27.740 -0.352 0.000 2.794 17 C HN 0.750 8.793 8.230 0.018 0.198 0.559 18 H N -0.634 118.468 119.070 0.053 0.000 2.713 18 H HA 0.393 4.975 4.556 0.043 0.000 0.340 18 H C -0.843 174.604 175.328 0.198 0.000 1.271 18 H CA -0.662 55.441 56.048 0.092 0.000 1.306 18 H CB 3.413 33.210 29.762 0.057 0.000 1.839 18 H HN 0.605 8.822 8.280 0.111 0.129 0.627 19 T N -1.936 112.803 114.554 0.310 0.000 3.186 19 T HA 0.199 4.598 4.350 0.082 0.000 0.320 19 T C -0.293 174.417 174.700 0.017 0.000 0.955 19 T CA -0.915 61.250 62.100 0.109 0.000 1.030 19 T CB 1.295 70.168 68.868 0.009 0.000 1.013 19 T HN 0.369 8.795 8.240 0.311 0.000 0.454 20 V N 6.879 126.731 119.914 -0.103 0.000 2.490 20 V HA -0.348 3.737 4.120 -0.059 0.000 0.250 20 V C -0.420 175.454 176.094 -0.367 0.000 1.061 20 V CA 1.726 63.916 62.300 -0.184 0.000 1.064 20 V CB 0.259 31.908 31.823 -0.291 0.000 0.670 20 V HN 0.432 8.449 8.190 -0.289 0.000 0.461 21 E N -2.531 117.472 120.200 -0.327 0.000 2.494 21 E HA -0.260 3.822 4.350 -0.447 0.000 0.262 21 E C 0.380 176.754 176.600 -0.378 0.000 1.294 21 E CA 0.918 57.102 56.400 -0.359 0.000 1.062 21 E CB -0.002 29.577 29.700 -0.202 0.000 0.982 21 E HN -0.177 8.009 8.360 -0.264 0.015 0.495 22 K N -0.995 119.277 120.400 -0.213 0.000 2.121 22 K HA -0.063 4.402 4.320 0.242 0.000 0.203 22 K C 1.151 177.759 176.600 0.013 0.000 1.041 22 K CA 1.667 58.004 56.287 0.083 0.000 0.969 22 K CB 0.138 32.841 32.500 0.338 0.000 0.799 22 K HN 0.213 8.369 8.250 -0.158 0.000 0.456 23 G N -1.834 106.954 108.800 -0.020 0.000 2.532 23 G HA2 -0.191 3.760 3.960 -0.014 0.000 0.222 23 G HA3 -0.191 3.748 3.960 -0.034 0.000 0.222 23 G C 0.240 175.084 174.900 -0.094 0.000 1.102 23 G CA 0.332 45.410 45.100 -0.037 0.000 0.742 23 G HN -0.147 8.131 8.290 -0.021 0.000 0.577 24 G N -0.005 108.717 108.800 -0.130 0.000 2.147 24 G HA2 -0.164 3.714 3.960 -0.136 0.000 0.269 24 G HA3 -0.164 3.682 3.960 -0.190 0.000 0.269 24 G C -1.225 173.422 174.900 -0.422 0.000 0.912 24 G CA -1.461 43.519 45.100 -0.201 0.000 1.057 24 G HN -0.666 7.558 8.290 -0.112 -0.002 0.364 25 P HA -0.100 4.183 4.420 -0.229 0.000 0.237 25 P C -1.230 175.997 177.300 -0.121 0.000 1.178 25 P CA -0.042 62.939 63.100 -0.198 0.000 0.766 25 P CB 0.510 32.202 31.700 -0.014 0.000 0.876 26 H N -7.150 111.989 119.070 0.115 0.000 4.804 26 H HA -0.253 4.314 4.556 0.020 0.000 0.302 26 H C -1.389 174.027 175.328 0.147 0.000 0.637 26 H CA 0.437 56.556 56.048 0.119 0.000 0.781 26 H CB -1.452 28.462 29.762 0.253 0.000 1.072 26 H HN -0.193 7.885 8.280 -0.236 0.061 0.325 27 K N 1.903 122.415 120.400 0.186 0.000 3.959 27 K HA 0.193 4.596 4.320 0.138 0.000 0.251 27 K C 0.494 177.155 176.600 0.100 0.000 1.293 27 K CA 0.181 56.539 56.287 0.118 0.000 1.563 27 K CB 1.742 34.272 32.500 0.050 0.000 2.393 27 K HN -0.091 8.230 8.250 0.117 0.000 0.488 28 V N -2.058 117.851 119.914 -0.007 0.000 3.052 28 V HA -0.029 4.101 4.120 0.017 0.000 0.254 28 V C -0.133 175.892 176.094 -0.115 0.000 1.100 28 V CA 0.196 62.470 62.300 -0.044 0.000 1.112 28 V CB 0.944 32.719 31.823 -0.081 0.000 0.738 28 V HN -0.335 7.825 8.190 -0.049 0.000 0.469 29 G N -2.528 106.117 108.800 -0.257 0.000 2.680 29 G HA2 0.512 4.301 3.960 -0.284 0.000 0.290 29 G HA3 0.512 4.057 3.960 -0.692 0.000 0.290 29 G C -3.697 170.983 174.900 -0.365 0.000 1.355 29 G CA -1.724 43.141 45.100 -0.392 0.000 0.903 29 G HN -0.880 7.246 8.290 -0.236 0.022 0.474 30 P HA 0.106 4.018 4.420 -0.847 0.000 0.274 30 P C -1.057 176.298 177.300 0.093 0.000 1.256 30 P CA -1.645 61.125 63.100 -0.549 0.000 0.795 30 P CB 1.348 32.593 31.700 -0.758 0.000 1.038 31 N N -0.719 118.148 118.700 0.278 0.000 2.530 31 N HA -0.160 4.694 4.740 0.190 0.000 0.273 31 N C -0.109 175.469 175.510 0.114 0.000 1.173 31 N CA 0.748 53.931 53.050 0.221 0.000 0.967 31 N CB 0.722 39.355 38.487 0.244 0.000 1.109 31 N HN 0.118 8.743 8.380 0.409 0.000 0.453 32 L N 1.443 122.676 121.223 0.016 0.000 2.187 32 L HA -0.072 4.194 4.340 -0.123 0.000 0.197 32 L C 0.078 176.962 176.870 0.023 0.000 1.090 32 L CA 0.507 55.289 54.840 -0.096 0.000 0.781 32 L CB 0.712 42.615 42.059 -0.261 0.000 0.956 32 L HN -0.087 8.159 8.230 0.026 0.000 0.463 33 H N -3.401 115.627 119.070 -0.070 0.000 1.452 33 H HA -0.246 4.506 4.556 -0.037 -0.218 0.090 33 H C 1.466 176.746 175.328 -0.079 0.000 1.372 33 H CA 1.562 57.579 56.048 -0.051 0.000 1.901 33 H CB -0.446 29.304 29.762 -0.020 0.000 2.257 33 H HN -0.558 7.713 8.280 -0.016 0.000 0.961 34 G N 1.330 110.297 108.800 0.278 0.000 3.197 34 G HA2 0.003 4.062 3.960 0.125 0.000 0.257 34 G HA3 0.003 4.017 3.960 0.123 0.020 0.257 34 G C 0.055 174.964 174.900 0.014 0.000 0.835 34 G CA -0.790 44.382 45.100 0.121 0.000 2.001 34 G HN 0.129 8.635 8.290 0.360 0.000 0.625 35 I N -2.925 117.558 120.570 -0.145 0.000 1.997 35 I HA -0.154 3.967 4.170 -0.081 0.000 0.158 35 I C -0.263 175.807 176.117 -0.078 0.000 1.445 35 I CA 0.561 61.714 61.300 -0.245 0.000 0.546 35 I CB 0.722 38.362 38.000 -0.600 0.000 1.919 35 I HN -0.485 7.528 8.210 -0.218 0.067 1.157 36 F N -3.904 116.110 119.950 0.107 0.000 2.057 36 F HA -0.357 4.349 4.527 0.211 -0.052 0.347 36 F C 0.099 175.932 175.800 0.055 0.000 1.113 36 F CA 0.989 59.053 58.000 0.108 0.000 1.166 36 F CB -1.314 37.699 39.000 0.022 0.000 1.782 36 F HN 0.038 8.163 8.300 -0.291 0.000 0.743 37 G N -0.486 108.431 108.800 0.195 0.000 2.428 37 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.199 37 G HA3 -0.367 3.627 3.960 0.056 0.000 0.199 37 G C -0.977 173.877 174.900 -0.077 0.000 1.005 37 G CA -0.342 44.781 45.100 0.038 0.000 0.671 37 G HN 0.315 8.613 8.290 0.221 0.124 0.485 38 R N -0.039 120.451 120.500 -0.018 0.000 2.541 38 R HA 0.240 4.522 4.340 -0.096 0.000 0.263 38 R C -1.370 174.786 176.300 -0.241 0.000 1.112 38 R CA -1.212 54.847 56.100 -0.068 0.000 1.170 38 R CB 1.328 31.660 30.300 0.055 0.000 1.167 38 R HN -0.354 7.913 8.270 0.094 0.059 0.582 39 H N -0.939 118.079 119.070 -0.087 0.000 2.640 39 H HA 0.086 4.456 4.556 -0.309 0.000 0.297 39 H C 0.109 175.323 175.328 -0.191 0.000 1.073 39 H CA -0.052 55.878 56.048 -0.197 0.000 1.305 39 H CB -0.179 29.498 29.762 -0.142 0.000 1.404 39 H HN 0.187 8.521 8.280 0.090 0.000 0.459 40 S N 6.300 121.783 115.700 -0.362 0.000 2.743 40 S HA -0.418 3.948 4.470 -0.174 0.000 0.629 40 S C 0.667 175.469 174.600 0.337 0.000 3.251 40 S CA 1.136 59.312 58.200 -0.039 0.000 3.727 40 S CB -0.276 62.900 63.200 -0.040 0.000 0.334 40 S HN -0.230 7.454 8.310 -0.846 0.118 1.636 41 G N 0.356 109.350 108.800 0.323 0.000 2.614 41 G HA2 -0.261 3.982 3.960 0.473 0.000 0.229 41 G HA3 -0.261 3.626 3.960 -0.122 0.000 0.229 41 G C -0.767 174.079 174.900 -0.091 0.000 1.232 41 G CA 0.381 45.581 45.100 0.167 0.000 0.857 41 G HN 0.281 8.772 8.290 0.335 0.000 0.560 42 Q N 1.477 121.192 119.800 -0.142 0.000 2.038 42 Q HA 0.151 4.421 4.340 -0.117 0.000 0.240 42 Q C -1.855 174.072 176.000 -0.121 0.000 0.831 42 Q CA -0.813 54.932 55.803 -0.096 0.000 1.068 42 Q CB 1.266 30.013 28.738 0.015 0.000 1.241 42 Q HN -0.405 7.823 8.270 -0.070 0.000 0.435 43 A N -0.115 122.517 122.820 -0.313 0.000 2.343 43 A HA 0.242 4.551 4.320 -0.018 0.000 0.308 43 A C -1.146 176.324 177.584 -0.190 0.000 1.092 43 A CA -0.734 51.228 52.037 -0.125 0.000 0.751 43 A CB 1.115 20.194 19.000 0.131 0.000 1.203 43 A HN -0.388 7.300 8.150 -0.771 0.000 0.452 44 E N 3.115 123.287 120.200 -0.048 0.000 2.206 44 E HA -0.080 4.228 4.350 -0.070 0.000 0.195 44 E C 1.592 178.221 176.600 0.049 0.000 0.935 44 E CA 1.338 57.723 56.400 -0.024 0.000 0.875 44 E CB 0.804 30.490 29.700 -0.023 0.000 0.841 44 E HN 0.368 8.727 8.360 -0.002 0.000 0.477 45 G N 1.002 109.849 108.800 0.079 0.000 2.469 45 G HA2 -0.293 3.708 3.960 0.069 0.000 0.219 45 G HA3 -0.293 3.745 3.960 0.130 0.000 0.219 45 G C 0.002 174.970 174.900 0.114 0.000 1.150 45 G CA 0.900 46.061 45.100 0.100 0.000 0.763 45 G HN 0.111 8.449 8.290 0.080 0.000 0.561 46 Y N 2.647 122.937 120.300 -0.015 0.000 2.316 46 Y HA -0.050 4.483 4.550 -0.029 0.000 0.331 46 Y C -0.754 175.199 175.900 0.089 0.000 1.083 46 Y CA -1.100 56.968 58.100 -0.052 0.000 1.206 46 Y CB 1.635 39.870 38.460 -0.376 0.000 1.195 46 Y HN -0.574 7.838 8.280 0.218 -0.001 0.497 47 S N 7.390 123.010 115.700 -0.133 0.000 2.498 47 S HA -0.207 4.342 4.470 0.132 0.000 0.281 47 S C -1.142 173.653 174.600 0.324 0.000 1.265 47 S CA 0.560 58.786 58.200 0.045 0.000 1.071 47 S CB 0.603 63.733 63.200 -0.117 0.000 0.894 47 S HN 0.032 8.013 8.310 -0.549 0.000 0.491 48 Y N 5.000 125.397 120.300 0.163 0.000 2.564 48 Y HA 0.102 4.817 4.550 0.276 0.000 0.347 48 Y C 0.507 176.473 175.900 0.110 0.000 1.284 48 Y CA -1.162 57.045 58.100 0.178 0.000 1.449 48 Y CB 1.111 39.642 38.460 0.119 0.000 1.606 48 Y HN 0.061 8.600 8.280 0.431 0.000 0.594 49 T N -2.606 112.093 114.554 0.242 0.000 2.943 49 T HA 0.143 4.563 4.350 0.116 0.000 0.284 49 T C -0.419 174.369 174.700 0.147 0.000 1.015 49 T CA -1.504 60.686 62.100 0.149 0.000 1.042 49 T CB 1.772 70.705 68.868 0.109 0.000 1.055 49 T HN -0.168 8.245 8.240 0.288 0.000 0.500 50 D N 1.595 122.052 120.400 0.095 0.000 2.370 50 D HA 0.127 4.811 4.640 0.074 0.000 0.230 50 D C -0.979 175.356 176.300 0.058 0.000 1.143 50 D CA 0.241 54.282 54.000 0.069 0.000 0.834 50 D CB -0.595 40.233 40.800 0.046 0.000 0.944 50 D HN 0.447 8.865 8.370 0.080 0.000 0.504 51 A N -2.696 120.171 122.820 0.077 0.000 1.971 51 A HA 0.113 4.455 4.320 0.037 0.000 0.200 51 A C 0.175 177.801 177.584 0.070 0.000 1.658 51 A CA 0.506 52.581 52.037 0.063 0.000 0.962 51 A CB 1.234 20.279 19.000 0.075 0.000 1.053 51 A HN -0.914 7.195 8.150 0.104 0.103 0.533 52 N N -0.432 118.340 118.700 0.119 0.000 2.022 52 N HA -0.284 4.520 4.740 0.106 0.000 0.194 52 N C 1.764 177.340 175.510 0.109 0.000 1.057 52 N CA 2.822 55.954 53.050 0.137 0.000 0.849 52 N CB 0.242 38.858 38.487 0.215 0.000 1.044 52 N HN -0.676 7.788 8.380 0.140 0.000 0.424 53 I N -1.763 118.903 120.570 0.160 0.000 2.290 53 I HA -0.349 3.856 4.170 0.057 0.000 0.253 53 I C 1.672 177.798 176.117 0.015 0.000 1.112 53 I CA 3.064 64.409 61.300 0.077 0.000 1.377 53 I CB 0.043 38.083 38.000 0.067 0.000 1.060 53 I HN -0.574 7.785 8.210 0.249 0.000 0.428 54 K N -3.988 116.423 120.400 0.020 0.000 3.226 54 K HA -0.045 4.259 4.320 -0.027 0.000 0.268 54 K C -0.951 175.623 176.600 -0.042 0.000 1.217 54 K CA -0.097 56.181 56.287 -0.014 0.000 1.242 54 K CB -2.401 30.096 32.500 -0.004 0.000 1.389 54 K HN 0.158 8.331 8.250 0.048 0.106 0.406 55 K N -1.539 118.826 120.400 -0.057 0.000 2.826 55 K HA 0.034 4.286 4.320 -0.112 0.000 0.195 55 K C -0.225 176.309 176.600 -0.110 0.000 1.516 55 K CA -0.109 56.117 56.287 -0.101 0.000 1.213 55 K CB 2.277 34.709 32.500 -0.113 0.000 1.762 55 K HN -0.216 7.908 8.250 -0.046 0.099 0.583 56 N N -2.092 116.543 118.700 -0.108 0.000 2.741 56 N HA -0.394 4.321 4.740 -0.042 0.000 0.250 56 N C -1.593 173.830 175.510 -0.145 0.000 1.115 56 N CA 0.850 53.857 53.050 -0.072 0.000 0.724 56 N CB -0.406 38.044 38.487 -0.062 0.000 1.090 56 N HN -0.315 8.011 8.380 -0.090 0.000 0.558 57 V N 0.130 119.818 119.914 -0.378 0.000 2.415 57 V HA -0.160 3.788 4.120 -0.288 0.000 0.252 57 V C -0.425 175.104 176.094 -0.941 0.000 1.043 57 V CA 0.330 62.284 62.300 -0.577 0.000 1.149 57 V CB -1.099 30.340 31.823 -0.639 0.000 1.143 57 V HN -0.025 7.929 8.190 -0.363 0.018 0.478 58 L N 9.887 130.800 121.223 -0.516 0.000 2.745 58 L HA -0.122 4.089 4.340 -0.657 -0.266 0.273 58 L C -0.440 176.216 176.870 -0.356 0.000 1.156 58 L CA 0.512 55.038 54.840 -0.522 0.000 0.982 58 L CB -0.550 41.260 42.059 -0.414 0.000 1.295 58 L HN -0.325 7.735 8.230 -0.283 0.000 0.483 59 W N 6.628 127.896 121.300 -0.054 0.000 2.126 59 W HA -0.150 4.548 4.660 0.063 0.000 0.346 59 W C -0.157 176.448 176.519 0.144 0.000 1.279 59 W CA -0.326 57.055 57.345 0.060 0.000 1.259 59 W CB 0.785 30.242 29.460 -0.005 0.000 1.133 59 W HN 0.004 7.945 8.180 -0.400 0.000 0.592 60 D N -1.102 119.622 120.400 0.540 0.000 2.167 60 D HA -0.055 4.713 4.640 0.214 0.000 0.191 60 D C -1.688 174.430 176.300 -0.303 0.000 1.452 60 D CA 1.613 55.707 54.000 0.157 0.000 1.235 60 D CB 0.939 41.746 40.800 0.012 0.000 2.541 60 D HN 0.260 9.050 8.370 0.701 0.000 0.275 61 E N -2.588 117.475 120.200 -0.228 0.000 2.967 61 E HA -0.091 3.800 4.350 -0.765 0.000 0.287 61 E C 0.099 176.542 176.600 -0.261 0.000 1.132 61 E CA 1.077 57.188 56.400 -0.481 0.000 2.067 61 E CB 0.545 29.881 29.700 -0.608 0.000 2.121 61 E HN 0.068 8.406 8.360 -0.036 0.000 1.046 62 N N 1.522 120.071 118.700 -0.251 0.000 2.025 62 N HA -0.427 4.193 4.740 -0.200 0.000 0.194 62 N C 1.501 176.991 175.510 -0.034 0.000 1.044 62 N CA 3.976 56.932 53.050 -0.157 0.000 0.851 62 N CB -0.716 37.696 38.487 -0.126 0.000 1.036 62 N HN 0.374 8.588 8.380 -0.276 0.000 0.422 63 N N -0.432 118.274 118.700 0.010 0.000 2.023 63 N HA -0.400 4.332 4.740 -0.013 0.000 0.200 63 N C 1.806 177.446 175.510 0.217 0.000 1.048 63 N CA 3.049 56.142 53.050 0.072 0.000 0.872 63 N CB -0.702 37.845 38.487 0.100 0.000 1.070 63 N HN -0.124 8.247 8.380 -0.014 0.000 0.441 64 M N -0.240 119.610 119.600 0.417 0.000 2.204 64 M HA -0.505 4.339 4.480 0.607 0.000 0.255 64 M C 1.743 178.165 176.300 0.203 0.000 1.073 64 M CA 3.903 59.440 55.300 0.396 0.000 1.084 64 M CB -0.146 32.671 32.600 0.362 0.000 1.289 64 M HN -0.210 8.345 8.290 0.441 0.000 0.419 65 S N -1.260 114.503 115.700 0.104 0.000 2.383 65 S HA -0.405 4.091 4.470 0.044 0.000 0.229 65 S C 2.187 176.819 174.600 0.052 0.000 1.030 65 S CA 3.895 62.126 58.200 0.052 0.000 1.002 65 S CB -0.293 62.915 63.200 0.013 0.000 0.829 65 S HN -0.401 7.955 8.310 0.076 0.000 0.467 66 E N 0.694 120.913 120.200 0.030 0.000 2.219 66 E HA -0.325 4.007 4.350 -0.029 0.000 0.198 66 E C 1.990 178.564 176.600 -0.044 0.000 0.998 66 E CA 2.698 59.071 56.400 -0.045 0.000 0.818 66 E CB -0.743 28.871 29.700 -0.144 0.000 0.741 66 E HN 0.449 8.610 8.360 0.035 0.219 0.477 67 Y N -0.540 119.713 120.300 -0.079 0.000 2.343 67 Y HA -0.025 4.515 4.550 -0.017 0.000 0.294 67 Y C 0.557 176.495 175.900 0.064 0.000 1.122 67 Y CA 1.891 60.000 58.100 0.015 0.000 1.173 67 Y CB 1.112 39.690 38.460 0.196 0.000 1.077 67 Y HN -0.495 7.768 8.280 0.238 0.160 0.542 68 L N -2.547 118.647 121.223 -0.049 0.000 2.051 68 L HA -0.457 3.647 4.340 -0.394 0.000 0.214 68 L C 2.358 179.255 176.870 0.044 0.000 1.076 68 L CA 2.833 57.583 54.840 -0.150 0.000 0.758 68 L CB -0.387 41.627 42.059 -0.075 0.000 0.890 68 L HN 0.123 8.271 8.230 0.147 0.170 0.433 69 T N -1.553 113.027 114.554 0.044 0.000 2.614 69 T HA -0.265 4.152 4.350 0.111 0.000 0.263 69 T C -0.541 174.167 174.700 0.014 0.000 1.055 69 T CA 4.596 66.732 62.100 0.060 0.000 1.162 69 T CB 0.382 69.272 68.868 0.036 0.000 0.863 69 T HN 0.011 8.266 8.240 0.025 -0.000 0.414 70 N N -1.284 117.405 118.700 -0.018 0.000 2.904 70 N HA 0.603 5.336 4.740 -0.012 0.000 0.257 70 N C -2.535 172.958 175.510 -0.029 0.000 1.363 70 N CA -2.961 50.086 53.050 -0.005 0.000 0.856 70 N CB 0.903 39.417 38.487 0.045 0.000 1.166 70 N HN -0.773 7.596 8.380 -0.019 0.000 0.499 74 Y N 0.502 120.878 120.300 0.126 0.000 2.062 74 Y HA -0.318 4.302 4.550 0.115 0.000 0.276 74 Y C 0.328 176.329 175.900 0.170 0.000 1.189 74 Y CA 2.261 60.456 58.100 0.159 0.000 1.130 74 Y CB 0.710 39.317 38.460 0.244 0.000 0.959 74 Y HN -0.563 7.943 8.280 0.376 0.000 0.499 75 I N -0.839 119.921 120.570 0.317 0.000 2.322 75 I HA 0.250 4.432 4.170 0.020 0.000 0.292 75 I C -2.212 173.982 176.117 0.129 0.000 1.060 75 I CA -3.897 57.521 61.300 0.197 0.000 1.309 75 I CB -0.780 37.460 38.000 0.400 0.000 1.415 75 I HN -0.608 7.910 8.210 0.512 0.000 0.492 76 P HA 0.028 4.478 4.420 0.051 0.000 0.260 76 P C -0.793 176.540 177.300 0.056 0.000 1.651 76 P CA -0.501 62.623 63.100 0.040 0.000 1.139 76 P CB -1.238 30.464 31.700 0.003 0.000 1.756 77 G N 2.984 111.829 108.800 0.076 0.000 2.754 77 G HA2 -0.282 3.717 3.960 0.065 0.000 0.215 77 G HA3 -0.282 3.715 3.960 0.061 0.000 0.215 77 G C -0.988 173.973 174.900 0.102 0.000 1.121 77 G CA -0.294 44.851 45.100 0.074 0.000 0.954 77 G HN -0.288 8.054 8.290 0.087 0.000 0.511 78 T N 1.059 115.692 114.554 0.131 0.000 2.738 78 T HA 0.164 4.616 4.350 0.170 0.000 0.298 78 T C 0.154 174.927 174.700 0.122 0.000 0.962 78 T CA -1.035 61.168 62.100 0.172 0.000 0.972 78 T CB 0.265 69.302 68.868 0.283 0.000 0.928 78 T HN -0.258 8.058 8.240 0.127 0.000 0.474 79 K N 5.781 126.239 120.400 0.096 0.000 2.442 79 K HA -0.172 4.183 4.320 0.058 0.000 0.198 79 K C 0.232 176.868 176.600 0.061 0.000 1.042 79 K CA 0.464 56.789 56.287 0.063 0.000 0.958 79 K CB 0.181 32.707 32.500 0.044 0.000 0.766 79 K HN 0.439 8.746 8.250 0.095 0.000 0.474 80 M N 1.431 121.089 119.600 0.096 0.000 2.720 80 M HA -0.151 4.358 4.480 0.048 0.000 0.328 80 M C -1.065 175.293 176.300 0.096 0.000 1.682 80 M CA 0.505 55.862 55.300 0.095 0.000 1.381 80 M CB -0.472 32.227 32.600 0.165 0.000 1.868 80 M HN -0.581 7.730 8.290 0.139 0.062 0.459 81 A N 7.993 130.858 122.820 0.074 0.000 3.037 81 A HA 0.022 4.382 4.320 0.067 0.000 0.272 81 A C -1.583 176.082 177.584 0.136 0.000 1.723 81 A CA 0.039 52.121 52.037 0.076 0.000 1.413 81 A CB -1.650 17.375 19.000 0.042 0.000 1.112 81 A HN 0.504 8.681 8.150 0.045 0.000 0.606 82 F N 3.660 123.580 119.950 -0.049 0.000 2.399 82 F HA -0.000 4.496 4.527 -0.052 0.000 0.282 82 F C 1.746 177.511 175.800 -0.058 0.000 1.027 82 F CA 0.254 58.217 58.000 -0.062 0.000 1.333 82 F CB 2.238 41.179 39.000 -0.099 0.000 1.132 82 F HN -0.365 8.020 8.300 0.208 0.040 0.590 83 G N -1.166 107.576 108.800 -0.097 0.000 2.956 83 G HA2 -0.271 3.633 3.960 -0.093 0.000 0.210 83 G HA3 -0.271 3.542 3.960 -0.246 0.000 0.210 83 G C -1.220 173.540 174.900 -0.233 0.000 1.316 83 G CA -0.273 44.714 45.100 -0.189 0.000 0.819 83 G HN 0.343 8.667 8.290 0.056 0.000 0.544 84 G N -1.774 106.712 108.800 -0.523 0.000 2.521 84 G HA2 -0.096 4.017 3.960 -0.134 0.000 0.589 84 G HA3 -0.096 3.832 3.960 -0.157 -0.063 0.589 84 G C -1.094 173.573 174.900 -0.390 0.000 1.501 84 G CA -0.657 44.248 45.100 -0.326 0.000 0.887 84 G HN -0.968 6.625 8.290 -1.071 0.054 0.654 85 L N 3.144 124.248 121.223 -0.198 0.000 2.109 85 L HA -0.201 4.014 4.340 -0.209 0.000 0.207 85 L C 0.406 177.238 176.870 -0.064 0.000 1.086 85 L CA 1.039 55.814 54.840 -0.108 0.000 0.760 85 L CB 0.425 42.528 42.059 0.074 0.000 0.910 85 L HN 0.404 8.641 8.230 0.011 0.000 0.437 86 K N -6.796 113.583 120.400 -0.035 0.000 3.048 86 K HA -0.355 3.961 4.320 -0.007 0.000 0.274 86 K C -0.832 175.766 176.600 -0.005 0.000 1.098 86 K CA 1.388 57.662 56.287 -0.021 0.000 0.807 86 K CB -2.032 30.444 32.500 -0.041 0.000 1.217 86 K HN -0.603 7.636 8.250 -0.019 0.000 0.477 87 K N -2.614 117.793 120.400 0.012 0.000 2.753 87 K HA 0.294 4.623 4.320 0.015 0.000 0.185 87 K C -0.164 176.461 176.600 0.043 0.000 1.071 87 K CA -1.541 54.758 56.287 0.021 0.000 0.999 87 K CB -0.591 31.918 32.500 0.016 0.000 1.244 87 K HN -0.150 8.072 8.250 0.022 0.041 0.594 88 E N 3.481 123.707 120.200 0.043 0.000 2.236 88 E HA -0.561 3.833 4.350 0.072 0.000 0.205 88 E C 1.276 177.914 176.600 0.063 0.000 1.028 88 E CA 4.664 61.099 56.400 0.059 0.000 0.827 88 E CB -0.521 29.211 29.700 0.052 0.000 0.735 88 E HN 0.665 9.045 8.360 0.033 0.000 0.470 89 K N -2.630 117.796 120.400 0.044 0.000 2.000 89 K HA -0.384 3.952 4.320 0.026 0.000 0.218 89 K C 2.535 179.169 176.600 0.057 0.000 1.053 89 K CA 3.437 59.746 56.287 0.037 0.000 0.946 89 K CB -0.762 31.753 32.500 0.024 0.000 0.723 89 K HN -0.035 8.212 8.250 0.035 0.024 0.446 90 D N -1.031 119.410 120.400 0.068 0.000 2.097 90 D HA -0.160 4.694 4.640 0.092 -0.158 0.195 90 D C 2.772 179.152 176.300 0.134 0.000 0.989 90 D CA 2.725 56.785 54.000 0.098 0.000 0.827 90 D CB -0.361 40.498 40.800 0.100 0.000 0.966 90 D HN -0.396 8.009 8.370 0.058 0.000 0.456 91 R N -0.618 119.957 120.500 0.124 0.000 2.119 91 R HA -0.474 3.950 4.340 0.139 0.000 0.246 91 R C 2.480 178.887 176.300 0.177 0.000 1.146 91 R CA 3.486 59.668 56.100 0.136 0.000 0.962 91 R CB -0.475 29.893 30.300 0.114 0.000 0.863 91 R HN -0.270 8.062 8.270 0.104 0.000 0.442 92 N N -2.551 116.253 118.700 0.174 0.000 2.205 92 N HA -0.281 4.740 4.740 0.468 0.000 0.186 92 N C 1.700 177.318 175.510 0.180 0.000 1.015 92 N CA 3.658 56.837 53.050 0.215 0.000 0.862 92 N CB -0.053 38.451 38.487 0.029 0.000 0.986 92 N HN 0.495 8.752 8.380 0.126 0.199 0.429 93 D N 0.682 121.173 120.400 0.151 0.000 2.183 93 D HA -0.064 4.658 4.640 0.136 0.000 0.205 93 D C 1.985 178.470 176.300 0.310 0.000 0.962 93 D CA 2.115 56.227 54.000 0.188 0.000 0.849 93 D CB -0.033 40.866 40.800 0.165 0.000 0.978 93 D HN -0.020 8.290 8.370 0.137 0.142 0.488 94 L N 1.018 122.408 121.223 0.278 0.000 1.952 94 L HA -0.451 4.253 4.340 0.606 0.000 0.231 94 L C 1.551 178.261 176.870 -0.266 0.000 1.088 94 L CA 3.417 58.371 54.840 0.190 0.000 0.802 94 L CB -0.855 41.285 42.059 0.134 0.000 0.903 94 L HN 0.537 8.692 8.230 0.228 0.212 0.439 95 I N -3.043 117.470 120.570 -0.095 0.000 2.118 95 I HA -0.645 3.405 4.170 -0.200 0.000 0.241 95 I C 2.183 178.248 176.117 -0.086 0.000 1.070 95 I CA 4.496 65.705 61.300 -0.151 0.000 1.327 95 I CB -0.882 37.003 38.000 -0.191 0.000 1.034 95 I HN -0.387 7.834 8.210 0.019 0.000 0.405 96 T N 1.370 116.033 114.554 0.182 0.000 2.653 96 T HA -0.420 4.093 4.350 0.270 0.000 0.267 96 T C 1.800 176.583 174.700 0.139 0.000 1.037 96 T CA 4.571 66.800 62.100 0.215 0.000 1.159 96 T CB -0.011 68.970 68.868 0.189 0.000 0.859 96 T HN -0.461 7.980 8.240 0.334 0.000 0.449 97 Y N -0.955 119.418 120.300 0.122 0.000 2.301 97 Y HA -0.012 4.588 4.550 0.083 0.000 0.295 97 Y C 1.460 177.441 175.900 0.135 0.000 1.119 97 Y CA 1.187 59.350 58.100 0.106 0.000 1.162 97 Y CB -0.410 38.112 38.460 0.103 0.000 1.046 97 Y HN 0.002 8.319 8.280 0.200 0.083 0.538 98 L N 1.720 122.331 121.223 -1.021 0.000 1.991 98 L HA -0.563 3.463 4.340 -0.523 0.000 0.221 98 L C 1.867 178.770 176.870 0.054 0.000 1.079 98 L CA 3.255 57.747 54.840 -0.579 0.000 0.778 98 L CB -1.069 40.718 42.059 -0.454 0.000 0.893 98 L HN 0.922 8.043 8.230 -1.544 0.183 0.437 99 K N -2.153 118.288 120.400 0.068 0.000 2.144 99 K HA -0.467 4.039 4.320 0.309 0.000 0.209 99 K C 2.509 179.187 176.600 0.129 0.000 1.047 99 K CA 3.433 59.786 56.287 0.109 0.000 0.927 99 K CB -0.352 32.091 32.500 -0.096 0.000 0.716 99 K HN 0.271 8.367 8.250 -0.081 0.105 0.454 100 K N -1.669 118.803 120.400 0.121 0.000 1.984 100 K HA -0.251 4.128 4.320 0.098 0.000 0.209 100 K C 2.643 179.320 176.600 0.129 0.000 1.046 100 K CA 2.831 59.193 56.287 0.126 0.000 0.934 100 K CB -0.134 32.451 32.500 0.143 0.000 0.717 100 K HN -0.069 8.116 8.250 0.115 0.134 0.438 101 A N -0.756 122.173 122.820 0.182 0.000 1.948 101 A HA -0.225 4.130 4.320 0.059 0.000 0.220 101 A C 1.920 179.543 177.584 0.065 0.000 1.177 101 A CA 2.715 54.823 52.037 0.119 0.000 0.636 101 A CB -0.585 18.546 19.000 0.219 0.000 0.815 101 A HN 0.077 8.394 8.150 0.278 0.000 0.449 102 S N -5.037 110.731 115.700 0.113 0.000 2.423 102 S HA -0.258 4.356 4.470 0.062 -0.106 0.231 102 S C -0.473 174.209 174.600 0.136 0.000 1.014 102 S CA 2.629 60.895 58.200 0.110 0.000 0.965 102 S CB 0.580 63.867 63.200 0.146 0.000 0.785 102 S HN 0.427 8.701 8.310 0.155 0.128 0.495 103 E N 0.000 120.272 120.200 0.121 0.000 2.725 103 E HA 0.000 4.418 4.350 0.114 0.000 0.291 103 E CA 0.000 56.461 56.400 0.102 0.000 0.976 103 E CB 0.000 29.756 29.700 0.094 0.000 0.812 103 E HN 0.000 8.253 8.360 0.120 0.179 0.440