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 2fft_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAAKGTAETK QEKSFVDWLL GKITKEDQFY ETDPILRGGD VKSSGSTSGK DATA SEQUENCE KGGTTSGKKG TVSIPSKKKN GNGGVFGGLF AKKD 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 A N 1.186 124.006 122.820 -0.000 0.000 2.608 2 A HA 0.933 5.253 4.320 -0.000 0.000 0.292 2 A C -2.213 175.370 177.584 -0.000 0.000 1.066 2 A CA -0.375 51.662 52.037 -0.000 0.000 0.676 2 A CB 1.538 20.538 19.000 -0.001 0.000 1.277 2 A HN 0.506 8.656 8.150 -0.000 0.000 0.413 3 A N 0.562 123.382 122.820 -0.000 0.000 2.500 3 A HA 0.138 4.458 4.320 -0.000 0.000 0.291 3 A C -0.799 176.785 177.584 -0.000 0.000 1.048 3 A CA -0.163 51.874 52.037 -0.000 0.000 0.791 3 A CB 0.737 19.736 19.000 -0.000 0.000 1.309 3 A HN 0.182 8.332 8.150 -0.000 0.000 0.397 4 K N 0.226 120.625 120.400 -0.000 0.000 1.226 4 K HA -0.247 4.072 4.320 -0.000 0.000 0.750 4 K C -0.699 175.900 176.600 -0.000 0.000 1.872 4 K CA 0.321 56.608 56.287 -0.000 0.000 1.268 4 K CB 0.239 32.739 32.500 -0.000 0.000 2.312 4 K HN 0.337 8.587 8.250 -0.001 0.000 0.456 5 G N -2.543 106.257 108.800 -0.000 0.000 2.368 5 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.269 5 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.269 5 G C -1.737 173.163 174.900 -0.000 0.000 1.291 5 G CA -0.480 44.620 45.100 -0.000 0.000 0.903 5 G HN -0.059 8.231 8.290 -0.000 0.000 0.483 6 T N 2.579 117.133 114.554 -0.001 0.000 3.151 6 T HA 0.266 4.616 4.350 -0.000 0.000 0.332 6 T C -0.334 174.365 174.700 -0.001 0.000 1.245 6 T CA -0.207 61.893 62.100 -0.001 0.000 1.019 6 T CB -1.406 67.461 68.868 -0.000 0.000 1.109 6 T HN 0.037 8.277 8.240 -0.001 0.000 0.621 7 A N 6.402 129.221 122.820 -0.001 0.000 1.878 7 A HA -0.055 4.264 4.320 -0.002 0.000 0.213 7 A C -0.255 177.328 177.584 -0.002 0.000 1.192 7 A CA 0.812 52.848 52.037 -0.002 0.000 0.619 7 A CB 0.537 19.536 19.000 -0.001 0.000 0.837 7 A HN 0.224 8.373 8.150 -0.001 0.000 0.446 8 E N -0.001 120.198 120.200 -0.001 0.000 2.129 8 E HA -0.035 4.314 4.350 -0.002 0.000 0.283 8 E C -0.890 175.710 176.600 -0.001 0.000 1.080 8 E CA 0.206 56.605 56.400 -0.001 0.000 0.867 8 E CB -0.335 29.365 29.700 -0.000 0.000 1.056 8 E HN -0.006 8.353 8.360 -0.001 0.000 0.404 9 T N 1.757 116.310 114.554 -0.002 0.000 3.579 9 T HA 0.066 4.415 4.350 -0.001 0.000 0.360 9 T C -2.071 172.627 174.700 -0.003 0.000 1.285 9 T CA 0.629 62.728 62.100 -0.002 0.000 1.127 9 T CB 1.243 70.110 68.868 -0.002 0.000 1.244 9 T HN -0.161 8.077 8.240 -0.002 0.000 0.476 10 K N 7.552 127.950 120.400 -0.002 0.000 2.604 10 K HA 0.164 4.481 4.320 -0.006 0.000 0.313 10 K C -1.810 174.789 176.600 -0.002 0.000 1.206 10 K CA 0.786 57.070 56.287 -0.004 0.000 1.059 10 K CB 0.991 33.489 32.500 -0.004 0.000 1.363 10 K HN -0.017 8.233 8.250 -0.001 0.000 0.494 11 Q N 4.439 124.237 119.800 -0.003 0.000 2.464 11 Q HA 0.181 4.523 4.340 0.003 0.000 0.256 11 Q C -0.767 175.231 176.000 -0.004 0.000 1.020 11 Q CA -0.049 55.754 55.803 -0.000 0.000 0.716 11 Q CB 1.158 29.897 28.738 0.002 0.000 1.230 11 Q HN 0.202 8.468 8.270 -0.006 0.000 0.494 12 E N 3.406 123.606 120.200 -0.002 0.000 2.683 12 E HA 0.169 4.508 4.350 -0.017 0.000 0.224 12 E C -1.078 175.528 176.600 0.010 0.000 1.046 12 E CA -0.049 56.347 56.400 -0.006 0.000 0.811 12 E CB -0.081 29.612 29.700 -0.012 0.000 1.296 12 E HN 0.311 8.672 8.360 0.003 0.000 0.421 13 K N 1.673 122.081 120.400 0.014 0.000 3.122 13 K HA 0.343 4.690 4.320 0.047 0.000 0.193 13 K C -1.151 175.474 176.600 0.042 0.000 1.141 13 K CA -0.424 55.884 56.287 0.034 0.000 0.975 13 K CB 0.142 32.661 32.500 0.033 0.000 1.173 13 K HN 0.210 8.463 8.250 0.005 0.000 0.546 14 S N -0.722 114.995 115.700 0.028 0.000 2.697 14 S HA 0.320 4.854 4.470 0.107 0.000 0.289 14 S C 0.182 174.808 174.600 0.043 0.000 1.149 14 S CA -1.237 56.985 58.200 0.036 0.000 0.850 14 S CB 1.330 64.493 63.200 -0.060 0.000 1.151 14 S HN -0.335 7.983 8.310 0.013 0.000 0.491 15 F N 1.830 121.811 119.950 0.051 0.000 2.269 15 F HA -0.162 4.411 4.527 0.076 0.000 0.301 15 F C 0.603 176.469 175.800 0.111 0.000 1.082 15 F CA 2.156 60.196 58.000 0.067 0.000 1.360 15 F CB -0.984 38.029 39.000 0.023 0.000 1.041 15 F HN 0.317 8.877 8.300 0.433 0.000 0.512 16 V N 0.962 120.329 119.914 -0.912 0.000 2.392 16 V HA -0.533 3.258 4.120 -0.550 0.000 0.249 16 V C 1.176 177.166 176.094 -0.173 0.000 1.059 16 V CA 3.457 65.395 62.300 -0.603 0.000 1.051 16 V CB -0.351 31.110 31.823 -0.604 0.000 0.658 16 V HN -0.138 7.275 8.190 -1.247 0.029 0.455 17 D N -1.004 119.341 120.400 -0.091 0.000 2.149 17 D HA -0.321 4.295 4.640 -0.041 0.000 0.198 17 D C 0.792 177.133 176.300 0.069 0.000 0.990 17 D CA 3.295 57.293 54.000 -0.003 0.000 0.839 17 D CB 0.158 40.976 40.800 0.030 0.000 0.948 17 D HN -0.454 7.725 8.370 -0.129 0.113 0.460 18 W N -1.627 119.657 121.300 -0.027 0.000 2.539 18 W HA -0.158 4.502 4.660 0.002 0.000 0.281 18 W C 1.465 177.993 176.519 0.016 0.000 1.220 18 W CA 1.960 59.310 57.345 0.008 0.000 1.332 18 W CB 0.717 30.201 29.460 0.040 0.000 1.095 18 W HN -0.727 7.507 8.180 0.280 0.114 0.571 19 L N -0.010 121.408 121.223 0.325 0.000 1.994 19 L HA -0.336 4.196 4.340 0.319 0.000 0.208 19 L C 2.636 179.564 176.870 0.097 0.000 1.071 19 L CA 3.728 58.711 54.840 0.240 0.000 0.745 19 L CB -0.236 41.964 42.059 0.234 0.000 0.892 19 L HN 0.225 8.453 8.230 0.287 0.174 0.431 20 L N -1.560 119.680 121.223 0.028 0.000 2.187 20 L HA -0.252 4.089 4.340 0.001 0.000 0.213 20 L C 1.941 178.789 176.870 -0.036 0.000 1.100 20 L CA 2.694 57.527 54.840 -0.011 0.000 0.765 20 L CB -1.149 40.886 42.059 -0.038 0.000 0.904 20 L HN 0.489 8.613 8.230 0.010 0.112 0.437 21 G N -4.044 104.714 108.800 -0.070 0.000 2.471 21 G HA2 -0.298 3.590 3.960 -0.119 0.000 0.219 21 G HA3 -0.298 3.680 3.960 -0.235 -0.159 0.219 21 G C 0.390 175.212 174.900 -0.130 0.000 1.125 21 G CA 1.526 46.541 45.100 -0.143 0.000 0.775 21 G HN -0.266 7.856 8.290 -0.049 0.138 0.548 22 K N -2.492 117.866 120.400 -0.071 0.000 2.296 22 K HA -0.083 4.198 4.320 -0.066 0.000 0.200 22 K C 0.648 177.237 176.600 -0.019 0.000 1.048 22 K CA 0.154 56.421 56.287 -0.033 0.000 0.966 22 K CB -0.277 32.247 32.500 0.041 0.000 0.754 22 K HN -0.317 7.751 8.250 -0.030 0.164 0.466 23 I N -2.551 118.011 120.570 -0.015 0.000 2.703 23 I HA -0.117 4.050 4.170 -0.004 0.000 0.259 23 I C 1.680 177.785 176.117 -0.021 0.000 1.151 23 I CA 2.122 63.416 61.300 -0.010 0.000 1.470 23 I CB 0.567 38.566 38.000 -0.001 0.000 1.112 23 I HN -0.714 7.342 8.210 -0.015 0.145 0.437 24 T N -1.543 112.991 114.554 -0.035 0.000 3.251 24 T HA 0.074 4.407 4.350 -0.028 0.000 0.259 24 T C -0.511 174.160 174.700 -0.048 0.000 0.998 24 T CA -1.053 61.024 62.100 -0.038 0.000 0.905 24 T CB -0.711 68.132 68.868 -0.041 0.000 1.067 24 T HN -0.423 7.792 8.240 -0.042 0.000 0.569 25 K N -0.294 120.076 120.400 -0.050 0.000 11.134 25 K HA -0.480 3.810 4.320 -0.050 0.000 0.527 25 K C -0.405 176.141 176.600 -0.089 0.000 0.391 25 K CA 2.746 59.000 56.287 -0.056 0.000 1.928 25 K CB -1.292 31.184 32.500 -0.039 0.000 0.781 25 K HN -0.144 7.985 8.250 -0.042 0.095 1.243 26 E N -2.021 118.125 120.200 -0.090 0.000 2.722 26 E HA -0.360 3.930 4.350 -0.101 0.000 0.265 26 E C -1.419 175.099 176.600 -0.136 0.000 1.081 26 E CA 0.802 57.128 56.400 -0.123 0.000 0.781 26 E CB -0.751 28.842 29.700 -0.178 0.000 1.372 26 E HN 0.070 8.356 8.360 -0.069 0.033 0.423 27 D N -2.764 117.580 120.400 -0.093 0.000 2.369 27 D HA -0.103 4.483 4.640 -0.090 0.000 0.241 27 D C 0.406 176.641 176.300 -0.110 0.000 1.271 27 D CA 1.160 55.112 54.000 -0.081 0.000 0.942 27 D CB 0.790 41.572 40.800 -0.030 0.000 1.129 27 D HN -0.148 8.141 8.370 -0.071 0.038 0.476 28 Q N -0.458 119.232 119.800 -0.184 0.000 2.619 28 Q HA 0.124 4.380 4.340 -0.139 0.000 0.195 28 Q C -0.313 175.581 176.000 -0.176 0.000 0.910 28 Q CA 1.296 56.923 55.803 -0.294 0.000 0.862 28 Q CB 1.001 29.326 28.738 -0.688 0.000 1.123 28 Q HN 0.415 8.588 8.270 -0.161 0.000 0.636 29 F N -7.225 112.630 119.950 -0.159 0.000 2.763 29 F HA 0.141 4.625 4.527 -0.071 0.000 0.334 29 F C -1.713 173.995 175.800 -0.152 0.000 1.279 29 F CA -1.231 56.683 58.000 -0.143 0.000 0.997 29 F CB -0.849 38.054 39.000 -0.161 0.000 1.397 29 F HN -0.572 7.124 8.300 -1.008 0.000 0.502 30 Y N 3.098 123.358 120.300 -0.067 0.000 2.584 30 Y HA -0.129 4.461 4.550 0.067 0.000 0.351 30 Y C 0.524 176.443 175.900 0.031 0.000 1.030 30 Y CA 0.329 58.422 58.100 -0.012 0.000 1.332 30 Y CB -0.438 37.965 38.460 -0.095 0.000 1.148 30 Y HN -0.275 7.929 8.280 -0.126 0.000 0.528 31 E N 4.315 124.643 120.200 0.214 0.000 2.330 31 E HA -0.069 4.348 4.350 0.111 0.000 0.200 31 E C 0.930 177.598 176.600 0.114 0.000 0.922 31 E CA 0.323 56.803 56.400 0.133 0.000 0.935 31 E CB 0.180 29.941 29.700 0.102 0.000 0.917 31 E HN 0.585 9.086 8.360 0.236 0.000 0.491 32 T N 1.554 116.191 114.554 0.140 0.000 2.849 32 T HA -0.289 4.106 4.350 0.076 0.000 0.270 32 T C -0.654 174.085 174.700 0.065 0.000 1.066 32 T CA 2.351 64.511 62.100 0.099 0.000 1.130 32 T CB -0.093 68.845 68.868 0.116 0.000 0.864 32 T HN -0.237 8.117 8.240 0.190 0.000 0.481 33 D N -2.421 118.019 120.400 0.065 0.000 3.187 33 D HA -0.104 4.535 4.640 -0.002 0.000 0.244 33 D C -2.349 173.937 176.300 -0.023 0.000 1.114 33 D CA 0.073 54.080 54.000 0.012 0.000 0.920 33 D CB 0.224 41.033 40.800 0.016 0.000 0.970 33 D HN -0.123 8.278 8.370 0.116 0.038 0.418 34 P HA 0.124 4.518 4.420 -0.043 0.000 0.252 34 P C -0.851 176.400 177.300 -0.081 0.000 1.694 34 P CA -0.006 63.044 63.100 -0.085 0.000 1.163 34 P CB -0.862 30.739 31.700 -0.165 0.000 1.934 35 I N -1.153 119.389 120.570 -0.045 0.000 3.265 35 I HA -0.032 4.111 4.170 -0.046 0.000 0.282 35 I C -0.215 175.886 176.117 -0.027 0.000 1.207 35 I CA 1.265 62.543 61.300 -0.036 0.000 1.449 35 I CB 0.877 38.863 38.000 -0.023 0.000 1.121 35 I HN 0.205 8.368 8.210 -0.031 0.028 0.442 36 L N -1.420 119.790 121.223 -0.021 0.000 1.589 36 L HA -0.041 4.289 4.340 -0.016 0.000 0.094 36 L C 0.589 177.453 176.870 -0.009 0.000 1.503 36 L CA 1.168 55.999 54.840 -0.014 0.000 1.083 36 L CB 0.142 42.195 42.059 -0.009 0.000 2.178 36 L HN -0.210 8.008 8.230 -0.020 0.000 0.449 37 R N 0.407 120.905 120.500 -0.004 0.000 2.287 37 R HA 0.076 4.417 4.340 0.001 0.000 0.197 37 R C 0.639 176.942 176.300 0.005 0.000 0.900 37 R CA 0.429 56.530 56.100 0.001 0.000 1.052 37 R CB 0.471 30.773 30.300 0.003 0.000 1.117 37 R HN 0.054 8.321 8.270 -0.004 0.000 0.568 38 G N -1.570 107.232 108.800 0.004 0.000 3.827 38 G HA2 -0.156 3.812 3.960 0.013 0.000 0.218 38 G HA3 -0.156 3.812 3.960 0.015 0.000 0.218 38 G C -1.090 173.816 174.900 0.010 0.000 0.892 38 G CA -0.116 44.990 45.100 0.011 0.000 0.857 38 G HN -0.037 8.253 8.290 0.000 0.000 0.508 39 G N -0.342 108.462 108.800 0.006 0.000 2.171 39 G HA2 -0.223 3.739 3.960 0.003 0.000 0.238 39 G HA3 -0.223 3.740 3.960 0.006 0.000 0.238 39 G C -1.920 172.985 174.900 0.008 0.000 1.039 39 G CA -0.287 44.816 45.100 0.005 0.000 0.759 39 G HN -0.290 8.003 8.290 0.004 0.000 0.501 40 D N -1.011 119.394 120.400 0.008 0.000 2.616 40 D HA 0.253 4.898 4.640 0.008 0.000 0.238 40 D C -0.638 175.666 176.300 0.007 0.000 1.354 40 D CA -0.464 53.542 54.000 0.009 0.000 0.970 40 D CB 1.896 42.703 40.800 0.012 0.000 1.369 40 D HN -0.477 7.897 8.370 0.008 0.000 0.585 41 V N 2.858 122.776 119.914 0.006 0.000 2.591 41 V HA -0.155 3.968 4.120 0.005 0.000 0.249 41 V C 0.158 176.256 176.094 0.005 0.000 1.053 41 V CA 0.988 63.291 62.300 0.005 0.000 1.068 41 V CB 0.304 32.129 31.823 0.004 0.000 0.689 41 V HN 0.159 8.352 8.190 0.006 0.000 0.462 42 K N -2.008 118.396 120.400 0.006 0.000 1.394 42 K HA -0.248 4.076 4.320 0.006 0.000 0.710 42 K C -1.135 175.467 176.600 0.005 0.000 1.860 42 K CA 0.944 57.235 56.287 0.006 0.000 1.178 42 K CB -1.079 31.425 32.500 0.006 0.000 2.111 42 K HN -0.369 7.885 8.250 0.006 0.000 0.526 43 S N -0.140 115.562 115.700 0.005 0.000 4.198 43 S HA 0.082 4.554 4.470 0.004 0.000 0.202 43 S C -0.960 173.643 174.600 0.004 0.000 1.124 43 S CA 0.524 58.727 58.200 0.004 0.000 1.050 43 S CB 1.002 64.204 63.200 0.004 0.000 1.401 43 S HN 0.210 8.523 8.310 0.005 0.000 0.589 44 S N -0.141 115.561 115.700 0.004 0.000 2.655 44 S HA 0.193 4.665 4.470 0.004 0.000 0.266 44 S C -1.406 173.196 174.600 0.004 0.000 1.149 44 S CA -0.247 57.955 58.200 0.004 0.000 0.818 44 S CB 1.259 64.461 63.200 0.003 0.000 1.130 44 S HN -0.311 8.002 8.310 0.004 0.000 0.476 45 G N -1.173 107.629 108.800 0.003 0.000 4.836 45 G HA2 0.120 4.082 3.960 0.003 0.000 0.222 45 G HA3 0.120 4.083 3.960 0.004 0.000 0.222 45 G C -1.176 173.726 174.900 0.003 0.000 1.332 45 G CA 0.665 45.767 45.100 0.003 0.000 0.606 45 G HN -0.081 8.211 8.290 0.003 0.000 0.357 46 S N -0.096 115.606 115.700 0.003 0.000 2.586 46 S HA 0.133 4.604 4.470 0.002 0.000 0.218 46 S C -0.102 174.499 174.600 0.002 0.000 0.761 46 S CA 0.669 58.870 58.200 0.002 0.000 0.999 46 S CB 0.962 64.163 63.200 0.003 0.000 1.634 46 S HN -0.322 7.990 8.310 0.003 0.000 0.482 47 T N 0.869 115.424 114.554 0.002 0.000 2.942 47 T HA -0.022 4.329 4.350 0.002 0.000 0.265 47 T C -0.022 174.679 174.700 0.001 0.000 1.062 47 T CA 0.747 62.847 62.100 0.002 0.000 1.139 47 T CB 0.445 69.314 68.868 0.002 0.000 0.883 47 T HN -0.110 8.131 8.240 0.002 0.000 0.468 48 S N 0.773 116.473 115.700 0.001 0.000 2.686 48 S HA 0.093 4.563 4.470 0.001 0.000 0.270 48 S C -1.133 173.468 174.600 0.001 0.000 1.194 48 S CA -0.680 57.520 58.200 0.001 0.000 0.990 48 S CB 1.055 64.256 63.200 0.001 0.000 1.029 48 S HN -0.649 7.662 8.310 0.001 0.000 0.560 49 G N -1.949 106.852 108.800 0.001 0.000 2.768 49 G HA2 0.130 4.091 3.960 0.001 0.000 0.297 49 G HA3 0.130 4.091 3.960 0.001 0.000 0.297 49 G C -0.939 173.962 174.900 0.001 0.000 1.430 49 G CA -0.244 44.856 45.100 0.001 0.000 1.030 49 G HN -0.313 7.978 8.290 0.001 0.000 0.553 50 K N 0.624 121.025 120.400 0.001 0.000 2.365 50 K HA 0.136 4.457 4.320 0.001 0.000 0.195 50 K C 0.364 176.965 176.600 0.001 0.000 1.079 50 K CA 0.043 56.331 56.287 0.001 0.000 0.979 50 K CB 0.288 32.788 32.500 0.001 0.000 0.929 50 K HN 0.113 8.364 8.250 0.001 0.000 0.523 51 K N -3.479 116.922 120.400 0.001 0.000 1.383 51 K HA -0.219 4.102 4.320 0.002 0.000 0.667 51 K C -0.257 176.344 176.600 0.002 0.000 2.564 51 K CA 0.094 56.382 56.287 0.001 0.000 1.862 51 K CB 0.215 32.716 32.500 0.001 0.000 2.791 51 K HN -0.411 7.840 8.250 0.001 0.000 0.165 52 G N -0.365 108.436 108.800 0.002 0.000 4.403 52 G HA2 0.167 4.128 3.960 0.002 0.000 0.297 52 G HA3 0.167 4.128 3.960 0.002 0.000 0.297 52 G C -0.405 174.496 174.900 0.002 0.000 1.325 52 G CA -0.586 44.515 45.100 0.002 0.000 1.378 52 G HN 0.115 8.406 8.290 0.002 0.000 0.595 53 G N 1.548 110.349 108.800 0.002 0.000 2.440 53 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 53 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 53 G C -0.135 174.767 174.900 0.002 0.000 1.154 53 G CA 1.044 46.145 45.100 0.002 0.000 0.767 53 G HN -0.139 8.101 8.290 0.002 0.052 0.552 54 T N -3.479 111.077 114.554 0.002 0.000 2.887 54 T HA 0.107 4.459 4.350 0.003 0.000 0.288 54 T C -0.693 174.009 174.700 0.003 0.000 1.021 54 T CA -0.855 61.247 62.100 0.003 0.000 1.000 54 T CB 1.966 70.836 68.868 0.003 0.000 1.034 54 T HN -0.494 7.747 8.240 0.002 0.000 0.467 55 T N 1.579 116.135 114.554 0.003 0.000 3.415 55 T HA 0.127 4.479 4.350 0.003 0.000 0.282 55 T C -0.543 174.159 174.700 0.003 0.000 1.007 55 T CA 0.138 62.239 62.100 0.003 0.000 0.958 55 T CB -0.174 68.696 68.868 0.003 0.000 1.171 55 T HN 0.017 8.259 8.240 0.003 0.000 0.500 56 S N -0.299 115.403 115.700 0.004 0.000 2.586 56 S HA 0.139 4.611 4.470 0.004 0.000 0.296 56 S C -0.901 173.701 174.600 0.005 0.000 1.120 56 S CA 0.272 58.475 58.200 0.004 0.000 0.927 56 S CB 1.239 64.441 63.200 0.004 0.000 1.114 56 S HN -0.566 7.686 8.310 0.004 0.061 0.453 57 G N 3.156 111.959 108.800 0.005 0.000 2.509 57 G HA2 0.225 4.189 3.960 0.006 0.000 0.168 57 G HA3 0.225 4.189 3.960 0.006 0.000 0.168 57 G C -1.348 173.556 174.900 0.007 0.000 1.415 57 G CA 0.843 45.946 45.100 0.006 0.000 0.686 57 G HN -0.019 8.274 8.290 0.005 0.000 0.677 58 K N 1.610 122.014 120.400 0.007 0.000 2.626 58 K HA 0.322 4.647 4.320 0.009 0.000 0.223 58 K C -0.093 176.511 176.600 0.007 0.000 0.992 58 K CA -0.596 55.696 56.287 0.008 0.000 1.024 58 K CB 0.111 32.617 32.500 0.010 0.000 1.225 58 K HN -0.008 8.246 8.250 0.007 0.000 0.498 59 K N 3.381 123.785 120.400 0.007 0.000 1.991 59 K HA -0.223 4.101 4.320 0.005 0.000 0.212 59 K C 0.449 177.053 176.600 0.006 0.000 1.049 59 K CA 1.766 58.056 56.287 0.006 0.000 0.932 59 K CB 0.211 32.714 32.500 0.006 0.000 0.717 59 K HN 0.558 8.812 8.250 0.007 0.000 0.441 60 G N -4.078 104.726 108.800 0.007 0.000 2.135 60 G HA2 -0.122 3.843 3.960 0.009 0.000 0.183 60 G HA3 -0.122 3.842 3.960 0.007 0.000 0.183 60 G C -0.510 174.394 174.900 0.007 0.000 1.004 60 G CA -0.134 44.971 45.100 0.008 0.000 0.677 60 G HN 0.061 8.356 8.290 0.008 0.000 0.512 61 T N -5.064 109.494 114.554 0.006 0.000 3.434 61 T HA 0.169 4.522 4.350 0.006 0.000 0.279 61 T C 0.114 174.817 174.700 0.005 0.000 0.955 61 T CA 0.240 62.343 62.100 0.005 0.000 1.048 61 T CB 1.123 69.994 68.868 0.005 0.000 1.186 61 T HN -0.663 7.581 8.240 0.006 0.000 0.485 62 V N -0.362 119.555 119.914 0.005 0.000 3.379 62 V HA 0.155 4.277 4.120 0.004 0.000 0.249 62 V C 0.257 176.354 176.094 0.005 0.000 1.184 62 V CA 0.886 63.189 62.300 0.005 0.000 1.106 62 V CB 0.644 32.470 31.823 0.004 0.000 0.826 62 V HN -0.354 7.839 8.190 0.005 0.000 0.465 63 S N 0.180 115.883 115.700 0.007 0.000 2.336 63 S HA -0.156 4.319 4.470 0.007 0.000 0.214 63 S C 0.051 174.656 174.600 0.009 0.000 1.032 63 S CA 1.884 60.089 58.200 0.008 0.000 1.001 63 S CB 0.295 63.500 63.200 0.009 0.000 0.953 63 S HN -0.000 8.314 8.310 0.006 0.000 0.430 64 I N -2.576 118.001 120.570 0.010 0.000 3.094 64 I HA -0.115 4.064 4.170 0.014 0.000 0.291 64 I C -1.893 174.230 176.117 0.009 0.000 1.250 64 I CA -1.290 60.017 61.300 0.012 0.000 1.401 64 I CB -0.159 37.849 38.000 0.013 0.000 1.343 64 I HN -0.561 7.655 8.210 0.010 0.000 0.599 65 P HA -0.106 4.317 4.420 0.005 0.000 0.223 65 P C -0.309 176.995 177.300 0.006 0.000 1.151 65 P CA 0.618 63.722 63.100 0.006 0.000 0.787 65 P CB -0.001 31.703 31.700 0.005 0.000 0.788 66 S N -2.549 113.155 115.700 0.008 0.000 3.581 66 S HA -0.205 4.270 4.470 0.008 0.000 0.354 66 S C -0.210 174.394 174.600 0.006 0.000 1.059 66 S CA 1.546 59.750 58.200 0.007 0.000 1.060 66 S CB -0.885 62.318 63.200 0.005 0.000 0.908 66 S HN -0.064 8.208 8.310 0.010 0.043 0.475 67 K N -1.447 118.957 120.400 0.006 0.000 2.469 67 K HA -0.067 4.256 4.320 0.005 0.000 0.143 67 K C -1.495 175.108 176.600 0.005 0.000 2.062 67 K CA 0.028 56.318 56.287 0.004 0.000 1.292 67 K CB 0.981 33.482 32.500 0.002 0.000 2.267 67 K HN -0.443 7.799 8.250 0.008 0.013 0.535 68 K N -0.014 120.389 120.400 0.005 0.000 5.910 68 K HA -0.178 4.144 4.320 0.004 0.000 0.496 68 K C -0.833 175.766 176.600 -0.003 0.000 1.222 68 K CA 0.570 56.860 56.287 0.005 0.000 1.422 68 K CB -0.465 32.043 32.500 0.013 0.000 1.780 68 K HN -0.106 8.147 8.250 0.005 0.000 0.384 69 K N 0.403 120.798 120.400 -0.009 0.000 2.155 69 K HA -0.193 4.120 4.320 -0.011 0.000 0.203 69 K C 0.303 176.889 176.600 -0.023 0.000 1.052 69 K CA 1.588 57.866 56.287 -0.015 0.000 0.948 69 K CB 0.083 32.573 32.500 -0.017 0.000 0.728 69 K HN 0.188 8.432 8.250 -0.009 0.000 0.448 70 N N -3.663 115.018 118.700 -0.033 0.000 2.482 70 N HA 0.041 4.751 4.740 -0.050 0.000 0.279 70 N C -0.031 175.458 175.510 -0.035 0.000 1.182 70 N CA -0.581 52.438 53.050 -0.052 0.000 0.969 70 N CB 1.546 39.975 38.487 -0.097 0.000 1.201 70 N HN -0.530 7.814 8.380 -0.030 0.019 0.523 71 G N 0.316 109.092 108.800 -0.039 0.000 3.609 71 G HA2 -0.146 3.827 3.960 0.021 0.000 0.219 71 G HA3 -0.146 3.821 3.960 0.011 0.000 0.219 71 G C -0.089 174.814 174.900 0.005 0.000 0.951 71 G CA 0.449 45.549 45.100 0.000 0.000 0.867 71 G HN 0.179 8.432 8.290 -0.061 0.000 0.478 72 N N 1.905 120.597 118.700 -0.014 0.000 2.244 72 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 72 N C 0.964 176.467 175.510 -0.012 0.000 1.016 72 N CA 1.017 54.061 53.050 -0.010 0.000 0.866 72 N CB -0.264 38.213 38.487 -0.017 0.000 0.980 72 N HN 0.161 8.527 8.380 -0.024 0.000 0.430 73 G N -1.929 106.851 108.800 -0.033 0.000 2.525 73 G HA2 -0.023 3.920 3.960 -0.028 0.000 0.276 73 G HA3 -0.023 3.893 3.960 -0.073 0.000 0.276 73 G C -1.051 173.859 174.900 0.017 0.000 1.388 73 G CA -0.452 44.627 45.100 -0.036 0.000 1.050 73 G HN -0.548 7.694 8.290 -0.052 0.017 0.520 74 G N -2.075 106.756 108.800 0.051 0.000 3.445 74 G HA2 -0.093 4.092 3.960 0.375 0.000 0.686 74 G HA3 -0.093 4.033 3.960 0.277 0.000 0.686 74 G C -0.790 174.148 174.900 0.063 0.000 1.113 74 G CA -0.647 44.575 45.100 0.204 0.000 0.974 74 G HN -0.440 7.856 8.290 0.011 0.000 0.492 75 V N 3.885 123.788 119.914 -0.017 0.000 2.672 75 V HA -0.082 3.887 4.120 -0.252 0.000 0.242 75 V C 0.630 176.438 176.094 -0.476 0.000 1.059 75 V CA 1.002 63.088 62.300 -0.356 0.000 1.081 75 V CB 0.171 31.582 31.823 -0.687 0.000 0.752 75 V HN 0.038 8.300 8.190 0.119 0.000 0.472 76 F N -1.145 118.841 119.950 0.060 0.000 2.485 76 F HA 0.386 4.920 4.527 0.012 0.000 0.274 76 F C 1.144 176.934 175.800 -0.017 0.000 0.963 76 F CA 1.651 59.660 58.000 0.015 0.000 1.169 76 F CB -0.015 38.984 39.000 -0.001 0.000 1.145 76 F HN -0.132 8.259 8.300 0.153 0.000 0.682 77 G N -1.810 107.090 108.800 0.166 0.000 3.006 77 G HA2 -0.165 3.732 3.960 -0.104 0.000 0.195 77 G HA3 -0.165 3.779 3.960 -0.026 0.000 0.195 77 G C 0.317 175.038 174.900 -0.297 0.000 1.034 77 G CA -0.469 44.586 45.100 -0.075 0.000 0.807 77 G HN -0.240 8.215 8.290 0.276 0.000 0.469 78 G N -0.482 108.220 108.800 -0.164 0.000 3.820 78 G HA2 0.138 3.924 3.960 -0.290 0.000 0.293 78 G HA3 0.138 4.013 3.960 -0.141 0.000 0.293 78 G C -0.233 174.547 174.900 -0.201 0.000 1.152 78 G CA -0.335 44.637 45.100 -0.212 0.000 0.921 78 G HN -0.276 8.002 8.290 -0.021 0.000 0.544 79 L N -0.347 120.752 121.223 -0.206 0.000 2.316 79 L HA 0.138 4.426 4.340 -0.086 0.000 0.207 79 L C -0.237 176.656 176.870 0.038 0.000 1.070 79 L CA 1.225 56.040 54.840 -0.041 0.000 0.820 79 L CB 0.159 42.320 42.059 0.170 0.000 0.992 79 L HN -0.286 7.680 8.230 -0.312 0.077 0.466 80 F N -4.162 115.810 119.950 0.037 0.000 2.735 80 F HA 0.328 4.865 4.527 0.018 0.000 0.304 80 F C -1.170 174.641 175.800 0.019 0.000 1.119 80 F CA -2.463 55.553 58.000 0.026 0.000 1.280 80 F CB -0.986 38.034 39.000 0.033 0.000 0.994 80 F HN -0.725 7.116 8.300 -0.765 0.000 0.520 81 A N 1.133 123.825 122.820 -0.214 0.000 2.290 81 A HA 0.205 4.469 4.320 -0.092 0.000 0.310 81 A C -0.568 176.986 177.584 -0.049 0.000 1.202 81 A CA -0.386 51.561 52.037 -0.150 0.000 0.837 81 A CB 0.737 19.603 19.000 -0.224 0.000 1.139 81 A HN -0.434 7.487 8.150 -0.258 0.074 0.509 82 K N 2.168 122.562 120.400 -0.010 0.000 2.221 82 K HA 0.175 4.491 4.320 -0.006 0.000 0.258 82 K C -0.761 175.834 176.600 -0.008 0.000 0.944 82 K CA -0.046 56.240 56.287 -0.000 0.000 0.823 82 K CB 1.027 33.540 32.500 0.020 0.000 1.113 82 K HN 0.366 8.618 8.250 0.003 0.000 0.431 83 K N 0.376 120.769 120.400 -0.011 0.000 3.438 83 K HA 0.171 4.487 4.320 -0.007 0.000 0.171 83 K C -1.110 175.483 176.600 -0.011 0.000 1.154 83 K CA -0.199 56.081 56.287 -0.012 0.000 0.728 83 K CB 0.217 32.706 32.500 -0.019 0.000 0.956 83 K HN 0.234 8.477 8.250 -0.011 0.000 0.529 84 D N 0.000 120.396 120.400 -0.006 0.000 6.856 84 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 84 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 84 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 84 D HN 0.000 8.368 8.370 -0.003 0.000 0.683