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 2kny_9_A DATA FIRST_RESID 1 DATA SEQUENCE GLEGKTcGPS SFScPGTHVc VPERWLcDGD KDcADGADES IAAGcLYNST DATA SEQUENCE GSGSGSGXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXST EELRVRLASH LRKLRKRLL 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 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N -2.222 119.115 121.223 0.191 0.000 3.220 2 L HA -0.347 4.322 4.340 0.549 0.000 0.396 2 L C -1.365 175.603 176.870 0.162 0.000 3.462 2 L CA 0.865 55.878 54.840 0.289 0.000 2.140 2 L CB -0.997 41.177 42.059 0.193 0.000 2.800 2 L HN 0.293 8.615 8.230 0.154 0.000 0.848 3 E N -0.371 119.881 120.200 0.087 0.000 2.332 3 E HA -0.329 4.055 4.350 0.057 0.000 0.162 3 E C -0.616 176.021 176.600 0.062 0.000 1.637 3 E CA 0.514 56.954 56.400 0.066 0.000 0.654 3 E CB -1.942 27.796 29.700 0.064 0.000 1.072 3 E HN 0.258 8.657 8.360 0.066 0.000 0.336 4 G N -1.146 107.676 108.800 0.037 0.000 2.885 4 G HA2 -0.285 3.680 3.960 0.009 0.000 0.685 4 G HA3 -0.285 3.695 3.960 0.034 0.000 0.685 4 G C -1.677 173.216 174.900 -0.011 0.000 1.216 4 G CA -0.477 44.635 45.100 0.020 0.000 0.790 4 G HN -0.094 8.210 8.290 0.024 0.000 0.631 5 K N 0.859 121.232 120.400 -0.045 0.000 4.737 5 K HA 0.194 4.473 4.320 -0.069 0.000 0.625 5 K C -0.935 175.610 176.600 -0.091 0.000 0.953 5 K CA -0.773 55.455 56.287 -0.098 0.000 0.928 5 K CB 0.478 32.842 32.500 -0.227 0.000 1.786 5 K HN 0.012 8.243 8.250 -0.032 0.000 0.822 6 T N -1.282 113.199 114.554 -0.121 0.000 2.988 6 T HA 0.099 4.410 4.350 -0.065 0.000 0.240 6 T C -0.437 174.206 174.700 -0.096 0.000 1.014 6 T CA 0.087 62.132 62.100 -0.091 0.000 1.155 6 T CB 0.620 69.436 68.868 -0.086 0.000 0.872 6 T HN 0.156 8.294 8.240 -0.169 0.000 0.440 7 c N 0.145 118.667 118.600 -0.131 0.000 3.873 7 c HA -0.072 4.416 4.570 -0.137 0.000 0.302 7 c C -0.074 173.969 174.090 -0.079 0.000 1.266 7 c CA -0.892 55.367 56.329 -0.116 0.000 2.185 7 c CB -2.190 40.256 42.510 -0.107 0.000 1.380 7 c HN 0.058 8.185 8.230 -0.172 0.000 0.623 8 G N 0.263 109.019 108.800 -0.073 0.000 2.474 8 G HA2 0.062 3.996 3.960 -0.043 0.000 0.182 8 G HA3 0.062 3.994 3.960 -0.046 0.000 0.182 8 G C -0.452 174.424 174.900 -0.040 0.000 1.702 8 G CA 0.215 45.286 45.100 -0.049 0.000 0.708 8 G HN -0.112 8.125 8.290 -0.088 0.000 0.753 9 P HA 0.108 4.515 4.420 -0.022 0.000 0.196 9 P C 0.248 177.529 177.300 -0.033 0.000 1.105 9 P CA 0.711 63.792 63.100 -0.031 0.000 0.866 9 P CB 0.022 31.705 31.700 -0.029 0.000 0.706 10 S N 1.855 117.527 115.700 -0.046 0.000 4.183 10 S HA 0.224 4.862 4.470 -0.028 -0.185 0.195 10 S C -0.637 173.926 174.600 -0.061 0.000 1.421 10 S CA 0.192 58.365 58.200 -0.046 0.000 0.920 10 S CB -1.472 61.694 63.200 -0.056 0.000 1.525 10 S HN 0.150 8.429 8.310 -0.053 0.000 0.447 11 S N 2.210 117.889 115.700 -0.035 0.000 2.599 11 S HA 0.203 4.626 4.470 -0.079 0.000 0.294 11 S C -1.349 173.299 174.600 0.079 0.000 1.094 11 S CA -0.943 57.234 58.200 -0.037 0.000 0.931 11 S CB 2.951 66.102 63.200 -0.081 0.000 1.093 11 S HN -0.106 8.138 8.310 -0.018 0.054 0.488 12 F N 3.493 123.379 119.950 -0.106 0.000 2.716 12 F HA 0.240 4.730 4.527 -0.062 0.000 0.354 12 F C -1.557 174.201 175.800 -0.070 0.000 1.168 12 F CA -1.332 56.624 58.000 -0.073 0.000 1.045 12 F CB 3.133 42.098 39.000 -0.058 0.000 1.311 12 F HN 0.895 9.104 8.300 0.038 0.114 0.477 13 S N 8.438 123.835 115.700 -0.505 0.000 2.506 13 S HA -0.105 4.153 4.470 -0.353 0.000 0.291 13 S C -0.317 173.784 174.600 -0.831 0.000 1.230 13 S CA 0.729 58.628 58.200 -0.502 0.000 1.107 13 S CB -0.431 62.595 63.200 -0.290 0.000 0.942 13 S HN 0.204 8.343 8.310 -0.285 0.000 0.502 14 c N 7.446 125.688 118.600 -0.597 0.000 2.409 14 c HA -0.140 4.071 4.570 -0.597 0.000 0.399 14 c C -1.331 172.544 174.090 -0.358 0.000 1.505 14 c CA -0.956 55.091 56.329 -0.469 0.000 1.435 14 c CB -1.104 41.275 42.510 -0.219 0.000 2.462 14 c HN -0.075 7.909 8.230 -0.411 0.000 0.619 15 P HA -0.053 4.277 4.420 -0.150 0.000 0.262 15 P C 0.228 177.481 177.300 -0.078 0.000 1.182 15 P CA 1.431 64.450 63.100 -0.136 0.000 0.761 15 P CB 0.469 32.170 31.700 0.002 0.000 0.795 16 G N 1.962 110.726 108.800 -0.060 0.000 2.205 16 G HA2 -0.277 3.671 3.960 -0.020 0.000 0.261 16 G HA3 -0.277 3.669 3.960 -0.024 0.000 0.261 16 G C -0.918 173.954 174.900 -0.046 0.000 0.980 16 G CA 0.111 45.190 45.100 -0.035 0.000 0.632 16 G HN 0.534 8.788 8.290 -0.061 0.000 0.533 17 T N -0.969 113.528 114.554 -0.095 0.000 2.916 17 T HA 0.346 4.646 4.350 -0.083 0.000 0.298 17 T C -0.578 174.008 174.700 -0.190 0.000 1.031 17 T CA -2.036 59.972 62.100 -0.154 0.000 0.993 17 T CB 2.756 71.492 68.868 -0.221 0.000 1.045 17 T HN -0.604 7.471 8.240 -0.120 0.093 0.454 18 H N -0.803 118.232 119.070 -0.059 0.000 2.489 18 H HA -0.250 4.263 4.556 -0.073 0.000 0.295 18 H C 0.145 175.427 175.328 -0.077 0.000 1.082 18 H CA 1.111 57.120 56.048 -0.064 0.000 1.295 18 H CB -0.484 29.250 29.762 -0.045 0.000 1.380 18 H HN 0.338 8.586 8.280 -0.053 0.000 0.548 19 V N -0.530 119.101 119.914 -0.471 0.000 2.901 19 V HA -0.114 3.905 4.120 -0.167 0.000 0.307 19 V C -1.441 174.534 176.094 -0.197 0.000 1.084 19 V CA 0.245 62.378 62.300 -0.277 0.000 1.184 19 V CB 0.741 32.394 31.823 -0.285 0.000 0.941 19 V HN -0.520 7.144 8.190 -0.791 0.051 0.493 20 c N 5.425 123.931 118.600 -0.156 0.000 2.369 20 c HA 0.228 4.738 4.570 -0.240 -0.084 0.322 20 c C -1.431 172.543 174.090 -0.192 0.000 1.258 20 c CA -2.812 53.405 56.329 -0.187 0.000 1.487 20 c CB 0.262 42.678 42.510 -0.157 0.000 2.165 20 c HN 0.343 8.499 8.230 -0.123 0.000 0.483 21 V N 3.734 123.546 119.914 -0.168 0.000 2.417 21 V HA 0.534 4.493 4.120 -0.268 0.000 0.291 21 V C -2.488 173.495 176.094 -0.184 0.000 1.024 21 V CA -3.696 58.524 62.300 -0.133 0.000 0.861 21 V CB 3.553 35.447 31.823 0.119 0.000 0.985 21 V HN 0.853 8.820 8.190 -0.198 0.105 0.436 22 P HA -0.038 4.283 4.420 -0.330 -0.099 0.268 22 P C -0.351 176.862 177.300 -0.145 0.000 1.208 22 P CA 0.190 63.007 63.100 -0.472 0.000 0.777 22 P CB 0.741 31.840 31.700 -1.001 0.000 0.875 23 E N 2.357 122.511 120.200 -0.077 0.000 2.153 23 E HA -0.384 3.973 4.350 0.011 0.000 0.194 23 E C 1.779 178.404 176.600 0.040 0.000 0.988 23 E CA 2.900 59.294 56.400 -0.010 0.000 0.811 23 E CB 0.085 29.767 29.700 -0.030 0.000 0.746 23 E HN 0.551 8.740 8.360 -0.114 0.103 0.466 24 R N -2.795 117.748 120.500 0.072 0.000 2.148 24 R HA -0.157 4.354 4.340 0.107 -0.106 0.227 24 R C 0.761 177.266 176.300 0.342 0.000 1.103 24 R CA 1.822 58.030 56.100 0.180 0.000 0.983 24 R CB -0.518 29.899 30.300 0.196 0.000 0.874 24 R HN 0.233 8.482 8.270 -0.003 0.019 0.451 25 W N -4.604 116.696 121.300 0.001 0.000 2.584 25 W HA -0.056 4.611 4.660 0.011 0.000 0.264 25 W C 2.013 178.542 176.519 0.016 0.000 1.264 25 W CA -0.311 57.043 57.345 0.014 0.000 1.306 25 W CB -0.971 28.503 29.460 0.024 0.000 1.110 25 W HN -0.708 7.565 8.180 0.386 0.138 0.606 26 L N 1.701 123.054 121.223 0.216 0.000 1.957 26 L HA -0.323 4.434 4.340 0.102 -0.356 0.228 26 L C 1.320 178.219 176.870 0.049 0.000 1.086 26 L CA 3.388 58.275 54.840 0.077 0.000 0.796 26 L CB -0.461 41.567 42.059 -0.052 0.000 0.900 26 L HN -0.846 7.346 8.230 0.201 0.159 0.439 27 c N -4.087 114.533 118.600 0.034 0.000 2.361 27 c HA 0.039 4.655 4.570 0.077 0.000 0.336 27 c C -0.783 173.358 174.090 0.085 0.000 1.406 27 c CA -1.041 55.326 56.329 0.063 0.000 1.763 27 c CB -2.845 39.698 42.510 0.056 0.000 2.761 27 c HN 0.184 8.432 8.230 0.029 0.000 0.566 28 D N 1.329 121.773 120.400 0.074 0.000 2.371 28 D HA -0.105 4.562 4.640 0.044 0.000 0.221 28 D C 0.704 177.014 176.300 0.015 0.000 0.986 28 D CA 0.456 54.477 54.000 0.035 0.000 0.899 28 D CB -0.060 40.729 40.800 -0.018 0.000 0.902 28 D HN -0.557 7.707 8.370 0.089 0.160 0.530 29 G N -2.739 106.083 108.800 0.037 0.000 2.255 29 G HA2 -0.215 3.971 3.960 0.044 0.000 0.196 29 G HA3 -0.215 3.750 3.960 0.008 0.000 0.196 29 G C -1.236 173.674 174.900 0.016 0.000 0.998 29 G CA -0.329 44.786 45.100 0.026 0.000 0.656 29 G HN 0.102 8.359 8.290 0.059 0.068 0.490 30 D N -1.139 119.267 120.400 0.010 0.000 2.566 30 D HA 0.230 4.877 4.640 0.012 0.000 0.254 30 D C -1.941 174.377 176.300 0.030 0.000 1.090 30 D CA -1.861 52.143 54.000 0.006 0.000 1.034 30 D CB 2.810 43.594 40.800 -0.027 0.000 1.434 30 D HN -0.036 8.623 8.370 0.008 -0.284 0.509 31 K N -1.272 119.147 120.400 0.032 0.000 2.264 31 K HA 0.046 4.837 4.320 0.074 -0.427 0.277 31 K C -1.130 175.505 176.600 0.058 0.000 1.067 31 K CA -0.514 55.805 56.287 0.055 0.000 0.900 31 K CB 0.658 33.188 32.500 0.049 0.000 1.124 31 K HN 0.147 8.409 8.250 0.020 0.000 0.469 32 D N 2.145 122.605 120.400 0.100 0.000 2.240 32 D HA 0.095 4.784 4.640 0.081 0.000 0.206 32 D C 0.384 176.746 176.300 0.104 0.000 0.963 32 D CA 1.494 55.568 54.000 0.124 0.000 0.863 32 D CB 1.052 42.004 40.800 0.253 0.000 0.973 32 D HN -0.220 8.534 8.370 0.126 -0.308 0.501 33 c N -1.976 116.687 118.600 0.105 0.000 2.711 33 c HA 0.011 4.602 4.570 0.034 0.000 0.306 33 c C 1.976 176.089 174.090 0.038 0.000 1.479 33 c CA 0.494 56.862 56.329 0.064 0.000 2.271 33 c CB -0.032 42.534 42.510 0.093 0.000 2.155 33 c HN -0.605 7.703 8.230 0.131 0.000 0.674 34 A N 0.068 122.897 122.820 0.016 0.000 1.929 34 A HA -0.101 4.358 4.320 0.009 -0.133 0.216 34 A C 0.046 177.644 177.584 0.024 0.000 1.176 34 A CA 2.657 54.700 52.037 0.011 0.000 0.628 34 A CB 0.379 19.376 19.000 -0.005 0.000 0.816 34 A HN 0.571 8.722 8.150 0.002 0.000 0.444 35 D N -3.776 116.645 120.400 0.036 0.000 2.720 35 D HA 0.188 4.848 4.640 0.033 0.000 0.285 35 D C -0.448 175.885 176.300 0.056 0.000 1.359 35 D CA -0.962 53.062 54.000 0.041 0.000 0.818 35 D CB -0.398 40.424 40.800 0.037 0.000 1.108 35 D HN -0.440 7.955 8.370 0.041 0.000 0.474 36 G N -1.150 107.689 108.800 0.065 0.000 2.203 36 G HA2 -0.465 3.691 3.960 0.083 0.000 0.263 36 G HA3 -0.465 3.533 3.960 0.064 0.000 0.263 36 G C 0.488 175.449 174.900 0.102 0.000 1.012 36 G CA 1.027 46.174 45.100 0.078 0.000 0.749 36 G HN -0.582 7.683 8.290 0.060 0.060 0.512 37 A N -1.504 121.401 122.820 0.141 0.000 2.024 37 A HA -0.435 3.973 4.320 0.147 0.000 0.220 37 A C 0.627 178.393 177.584 0.303 0.000 1.164 37 A CA 2.439 54.610 52.037 0.223 0.000 0.643 37 A CB -0.323 18.846 19.000 0.282 0.000 0.806 37 A HN 0.048 8.229 8.150 0.121 0.041 0.451 38 D N -5.159 115.434 120.400 0.320 0.000 2.178 38 D HA -0.259 4.666 4.640 0.475 0.000 0.201 38 D C 1.873 178.195 176.300 0.037 0.000 0.980 38 D CA 2.638 56.810 54.000 0.286 0.000 0.842 38 D CB 0.030 41.003 40.800 0.288 0.000 0.948 38 D HN 0.172 8.663 8.370 0.254 0.032 0.472 39 E N -1.713 118.511 120.200 0.041 0.000 2.276 39 E HA 0.035 4.459 4.350 -0.029 -0.091 0.193 39 E C 0.746 177.311 176.600 -0.059 0.000 0.983 39 E CA -0.115 56.285 56.400 -0.000 0.000 0.861 39 E CB 0.296 30.034 29.700 0.064 0.000 0.817 39 E HN -0.277 7.982 8.360 0.085 0.152 0.485 40 S N 1.000 116.678 115.700 -0.036 0.000 2.580 40 S HA -0.143 4.321 4.470 -0.008 0.000 0.266 40 S C 1.362 175.869 174.600 -0.155 0.000 1.354 40 S CA 0.679 58.850 58.200 -0.047 0.000 1.008 40 S CB 0.756 63.959 63.200 0.005 0.000 0.898 40 S HN 0.030 8.149 8.310 0.010 0.198 0.555 41 I N 2.410 122.909 120.570 -0.119 0.000 2.567 41 I HA -0.353 3.702 4.170 -0.232 -0.024 0.257 41 I C 1.186 177.195 176.117 -0.179 0.000 1.184 41 I CA 2.224 63.429 61.300 -0.159 0.000 1.451 41 I CB 0.012 37.963 38.000 -0.081 0.000 1.089 41 I HN 0.466 8.643 8.210 -0.055 0.000 0.441 42 A N 0.954 123.698 122.820 -0.127 0.000 2.032 42 A HA -0.237 4.059 4.320 -0.040 0.000 0.221 42 A C 0.703 178.116 177.584 -0.286 0.000 1.165 42 A CA 2.587 54.575 52.037 -0.082 0.000 0.645 42 A CB -1.151 17.888 19.000 0.065 0.000 0.807 42 A HN 0.182 8.248 8.150 -0.081 0.036 0.453 43 A N -5.017 117.375 122.820 -0.714 0.000 2.095 43 A HA 0.122 3.187 4.320 -2.091 0.000 0.212 43 A C -0.060 177.116 177.584 -0.679 0.000 1.162 43 A CA -0.118 51.017 52.037 -1.502 0.000 0.753 43 A CB 0.935 18.708 19.000 -2.046 0.000 0.840 43 A HN -0.573 7.115 8.150 -0.523 0.148 0.468 44 G N -3.972 104.572 108.800 -0.426 0.000 2.237 44 G HA2 -0.153 3.707 3.960 -0.219 0.000 0.153 44 G HA3 -0.153 3.662 3.960 -0.242 0.000 0.153 44 G C -0.585 174.134 174.900 -0.302 0.000 1.039 44 G CA -0.137 44.794 45.100 -0.282 0.000 0.719 44 G HN -0.420 7.483 8.290 -0.404 0.145 0.491 45 c N 0.354 118.720 118.600 -0.391 0.000 2.573 45 c HA 0.041 4.346 4.570 -0.441 0.000 0.273 45 c C -0.164 173.473 174.090 -0.755 0.000 1.346 45 c CA -1.139 54.854 56.329 -0.559 0.000 1.702 45 c CB -1.018 41.111 42.510 -0.634 0.000 1.751 45 c HN -0.317 7.683 8.230 -0.383 0.000 0.583 46 L N -5.723 115.264 121.223 -0.393 0.000 4.625 46 L HA -0.402 3.874 4.340 -0.107 0.000 0.428 46 L C -1.698 175.137 176.870 -0.059 0.000 1.129 46 L CA 1.014 55.738 54.840 -0.192 0.000 0.978 46 L CB -2.777 39.233 42.059 -0.082 0.000 2.043 46 L HN 0.346 8.304 8.230 -0.298 0.093 0.847 47 Y N -10.885 109.393 120.300 -0.036 0.000 3.043 47 Y HA 0.002 4.538 4.550 -0.023 0.000 0.396 47 Y C -2.882 173.001 175.900 -0.028 0.000 1.332 47 Y CA -1.324 56.760 58.100 -0.026 0.000 1.117 47 Y CB 0.294 38.743 38.460 -0.019 0.000 2.526 47 Y HN -0.856 7.101 8.280 -0.432 0.064 0.386 48 N N -2.504 116.433 118.700 0.394 0.000 2.636 48 N HA -0.073 4.812 4.740 0.242 0.000 0.356 48 N C -0.139 175.477 175.510 0.177 0.000 0.580 48 N CA 0.636 53.824 53.050 0.231 0.000 1.588 48 N CB 1.126 39.666 38.487 0.089 0.000 1.421 48 N HN 0.089 8.712 8.380 0.406 0.000 1.781 49 S N 2.057 117.818 115.700 0.101 0.000 4.069 49 S HA 0.239 4.737 4.470 0.047 0.000 0.192 49 S C -1.106 173.502 174.600 0.013 0.000 1.441 49 S CA 0.837 59.066 58.200 0.049 0.000 0.994 49 S CB -1.695 61.526 63.200 0.034 0.000 1.456 49 S HN 0.191 8.558 8.310 0.096 0.000 0.458 50 T N -0.656 113.884 114.554 -0.022 0.000 3.483 50 T HA 0.057 4.360 4.350 -0.078 0.000 0.329 50 T C -0.552 174.035 174.700 -0.188 0.000 1.014 50 T CA -0.600 61.431 62.100 -0.116 0.000 1.056 50 T CB 1.320 70.085 68.868 -0.171 0.000 1.090 50 T HN -0.384 7.796 8.240 0.014 0.067 0.460 51 G N 7.831 116.556 108.800 -0.126 0.000 2.740 51 G HA2 -0.169 3.743 3.960 -0.080 0.000 0.250 51 G HA3 -0.169 3.696 3.960 -0.158 0.000 0.250 51 G C -0.629 174.224 174.900 -0.078 0.000 1.358 51 G CA 0.148 45.178 45.100 -0.116 0.000 0.897 51 G HN 0.066 8.301 8.290 -0.091 0.000 0.567 52 S N 1.567 117.233 115.700 -0.056 0.000 2.711 52 S HA 0.060 4.534 4.470 0.007 0.000 0.247 52 S C -1.051 173.554 174.600 0.007 0.000 1.079 52 S CA -0.778 57.415 58.200 -0.012 0.000 1.050 52 S CB 0.149 63.343 63.200 -0.009 0.000 0.885 52 S HN 0.051 8.322 8.310 -0.065 0.000 0.498 53 G N 1.091 109.886 108.800 -0.009 0.000 2.312 53 G HA2 -0.128 3.927 3.960 0.158 0.000 0.322 53 G HA3 -0.128 3.861 3.960 0.048 0.000 0.322 53 G C -1.704 173.196 174.900 0.000 0.000 1.645 53 G CA 0.289 45.420 45.100 0.052 0.000 0.919 53 G HN -0.724 7.447 8.290 -0.086 0.067 0.699 54 S N 2.939 118.701 115.700 0.103 0.000 3.367 54 S HA -0.328 4.254 4.470 0.186 0.000 0.479 54 S C -1.081 173.446 174.600 -0.121 0.000 0.735 54 S CA 1.116 59.353 58.200 0.062 0.000 1.365 54 S CB -0.975 62.248 63.200 0.039 0.000 1.037 54 S HN 0.131 8.601 8.310 0.266 0.000 0.752 55 G N 1.616 110.247 108.800 -0.282 0.000 4.213 55 G HA2 0.230 4.050 3.960 -0.233 0.000 0.274 55 G HA3 0.230 3.748 3.960 -0.737 0.000 0.274 55 G C -0.798 174.004 174.900 -0.165 0.000 1.033 55 G CA 0.395 45.250 45.100 -0.408 0.000 0.822 55 G HN 0.555 8.817 8.290 -0.047 0.000 0.432 56 S N -0.419 115.342 115.700 0.100 0.000 2.665 56 S HA 0.082 4.622 4.470 0.116 0.000 0.240 56 S C 0.138 174.791 174.600 0.087 0.000 1.081 56 S CA 0.576 58.875 58.200 0.165 0.000 0.887 56 S CB 1.304 64.682 63.200 0.297 0.000 0.805 56 S HN -0.164 8.248 8.310 0.170 0.000 0.486 130 T N 5.361 119.935 114.554 0.032 0.000 2.803 130 T HA -0.403 3.958 4.350 0.018 0.000 0.269 130 T C 1.219 175.934 174.700 0.023 0.000 1.052 130 T CA 3.456 65.570 62.100 0.024 0.000 1.136 130 T CB -0.318 68.561 68.868 0.019 0.000 0.864 130 T HN 0.102 8.341 8.240 0.033 0.021 0.467 131 E N 1.650 121.878 120.200 0.047 0.000 2.023 131 E HA -0.360 3.993 4.350 0.004 0.000 0.196 131 E C 2.047 178.672 176.600 0.041 0.000 1.003 131 E CA 3.063 59.494 56.400 0.052 0.000 0.809 131 E CB -0.491 29.300 29.700 0.152 0.000 0.755 131 E HN -0.327 7.942 8.360 0.063 0.130 0.449 132 E N -1.165 119.067 120.200 0.054 0.000 2.204 132 E HA -0.269 4.115 4.350 0.056 0.000 0.194 132 E C 2.712 179.340 176.600 0.047 0.000 0.989 132 E CA 2.233 58.665 56.400 0.053 0.000 0.824 132 E CB -0.279 29.453 29.700 0.054 0.000 0.756 132 E HN -0.729 7.667 8.360 0.061 0.000 0.477 133 L N -1.213 120.032 121.223 0.037 0.000 2.043 133 L HA -0.369 3.995 4.340 0.041 0.000 0.212 133 L C 2.097 178.986 176.870 0.032 0.000 1.075 133 L CA 3.638 58.498 54.840 0.034 0.000 0.752 133 L CB -0.523 41.549 42.059 0.023 0.000 0.891 133 L HN 0.383 8.513 8.230 0.035 0.121 0.432 134 R N -3.072 117.438 120.500 0.016 0.000 2.128 134 R HA -0.125 4.220 4.340 0.009 0.000 0.211 134 R C 2.246 178.551 176.300 0.008 0.000 1.067 134 R CA 2.616 58.718 56.100 0.003 0.000 1.010 134 R CB -0.230 30.056 30.300 -0.023 0.000 0.922 134 R HN -0.897 7.368 8.270 0.011 0.011 0.457 135 V N -0.572 119.353 119.914 0.018 0.000 2.809 135 V HA -0.202 3.935 4.120 0.028 0.000 0.256 135 V C 1.483 177.609 176.094 0.053 0.000 1.080 135 V CA 2.060 64.381 62.300 0.035 0.000 1.102 135 V CB -0.623 31.227 31.823 0.045 0.000 0.705 135 V HN -0.502 7.698 8.190 0.016 0.000 0.475 136 R N -1.234 119.309 120.500 0.072 0.000 2.057 136 R HA -0.202 4.215 4.340 0.128 0.000 0.229 136 R C 2.294 178.702 176.300 0.180 0.000 1.136 136 R CA 2.924 59.101 56.100 0.129 0.000 0.952 136 R CB -0.047 30.331 30.300 0.131 0.000 0.848 136 R HN 0.200 8.369 8.270 0.062 0.137 0.430 137 L N -1.287 120.027 121.223 0.152 0.000 2.151 137 L HA -0.255 4.378 4.340 0.489 0.000 0.215 137 L C 0.821 177.423 176.870 -0.446 0.000 1.084 137 L CA 2.946 57.848 54.840 0.104 0.000 0.764 137 L CB -0.770 41.332 42.059 0.071 0.000 0.891 137 L HN -0.358 7.940 8.230 0.114 0.000 0.435 138 A N -5.841 116.819 122.820 -0.266 0.000 2.308 138 A HA -0.043 4.070 4.320 -0.345 0.000 0.217 138 A C 0.271 177.730 177.584 -0.208 0.000 1.216 138 A CA 0.460 52.338 52.037 -0.265 0.000 0.864 138 A CB -0.165 18.772 19.000 -0.105 0.000 0.902 138 A HN -0.313 7.744 8.150 -0.103 0.031 0.499 139 S N -0.989 114.599 115.700 -0.186 0.000 2.527 139 S HA -0.095 4.422 4.470 0.079 0.000 0.222 139 S C 1.109 175.753 174.600 0.073 0.000 0.985 139 S CA 1.982 60.200 58.200 0.030 0.000 0.921 139 S CB 0.238 63.516 63.200 0.129 0.000 0.772 139 S HN 0.332 8.304 8.310 -0.207 0.214 0.529 140 H N -2.742 116.366 119.070 0.063 0.000 2.551 140 H HA 0.231 4.816 4.556 0.049 0.000 0.271 140 H C -0.679 174.682 175.328 0.054 0.000 0.984 140 H CA -0.141 55.937 56.048 0.050 0.000 1.164 140 H CB -0.092 29.691 29.762 0.035 0.000 1.437 140 H HN -0.059 7.590 8.280 -0.971 0.048 0.550 141 L N -1.306 119.901 121.223 -0.027 0.000 2.865 141 L HA 0.124 4.552 4.340 0.054 -0.056 0.167 141 L C 0.903 177.800 176.870 0.046 0.000 1.135 141 L CA 1.270 56.117 54.840 0.011 0.000 0.895 141 L CB 1.436 43.477 42.059 -0.031 0.000 1.643 141 L HN -0.907 7.184 8.230 -0.146 0.052 0.518 142 R N -0.636 119.871 120.500 0.012 0.000 2.143 142 R HA -0.380 3.939 4.340 -0.035 0.000 0.239 142 R C 2.622 179.181 176.300 0.431 0.000 1.126 142 R CA 2.769 58.909 56.100 0.067 0.000 0.927 142 R CB -1.117 29.133 30.300 -0.083 0.000 0.860 142 R HN -0.354 7.875 8.270 -0.069 0.000 0.433 143 K N -2.630 118.070 120.400 0.500 0.000 2.186 143 K HA -0.113 4.511 4.320 0.507 0.000 0.202 143 K C 1.242 177.947 176.600 0.175 0.000 1.052 143 K CA 1.720 58.239 56.287 0.387 0.000 0.965 143 K CB -0.274 32.332 32.500 0.177 0.000 0.746 143 K HN -0.736 7.718 8.250 0.341 0.000 0.457 144 L N -2.815 118.493 121.223 0.142 0.000 2.121 144 L HA -0.091 4.296 4.340 0.078 0.000 0.200 144 L C 0.443 177.369 176.870 0.094 0.000 1.132 144 L CA 1.093 55.992 54.840 0.098 0.000 0.782 144 L CB 0.777 42.896 42.059 0.099 0.000 0.940 144 L HN -0.329 7.988 8.230 0.145 0.000 0.458 145 R N -1.165 119.387 120.500 0.087 0.000 2.488 145 R HA -0.219 4.159 4.340 0.063 0.000 0.306 145 R C -1.568 174.778 176.300 0.076 0.000 1.271 145 R CA 0.179 56.321 56.100 0.070 0.000 1.022 145 R CB -1.417 28.918 30.300 0.058 0.000 1.054 145 R HN -0.240 8.038 8.270 0.088 0.044 0.500 146 K N 2.011 122.461 120.400 0.084 0.000 2.168 146 K HA 0.141 4.523 4.320 0.103 0.000 0.239 146 K C 0.969 177.606 176.600 0.063 0.000 0.999 146 K CA -1.588 54.756 56.287 0.095 0.000 0.900 146 K CB 1.521 34.097 32.500 0.126 0.000 1.111 146 K HN -0.395 7.900 8.250 0.075 0.000 0.452 147 R N 0.647 121.182 120.500 0.059 0.000 2.139 147 R HA -0.207 4.152 4.340 0.031 0.000 0.243 147 R C 0.896 177.219 176.300 0.038 0.000 1.145 147 R CA 2.507 58.631 56.100 0.040 0.000 0.976 147 R CB -0.203 30.119 30.300 0.037 0.000 0.866 147 R HN 0.369 8.682 8.270 0.071 0.000 0.449 148 L N -5.990 115.260 121.223 0.045 0.000 2.884 148 L HA 0.070 4.429 4.340 0.031 0.000 0.155 148 L C -1.508 175.385 176.870 0.037 0.000 1.296 148 L CA 0.715 55.577 54.840 0.036 0.000 0.946 148 L CB 1.192 43.269 42.059 0.031 0.000 1.862 148 L HN -0.614 7.629 8.230 0.057 0.021 0.529 149 L N 0.000 121.247 121.223 0.039 0.000 2.949 149 L HA 0.000 4.359 4.340 0.032 0.000 0.249 149 L CA 0.000 54.859 54.840 0.032 0.000 0.813 149 L CB 0.000 42.071 42.059 0.020 0.000 0.961 149 L HN 0.000 8.255 8.230 0.042 0.000 0.502