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 2kct_1_A DATA FIRST_RESID 43 DATA SEQUENCE MATPQDKLHT VRLFGTVAAD GLTMLDGAPG VRFRLEDKDN TSKTVWVLYK DATA SEQUENCE GAVPDTFKPG VEVIIEGGLA PGEDTFKART LMTKCPLE 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 43 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 43 M C 0.000 176.298 176.300 -0.004 0.000 1.140 43 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 43 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 44 A N 1.838 124.654 122.820 -0.006 0.000 2.527 44 A HA 0.999 5.316 4.320 -0.006 0.000 0.293 44 A C -1.542 176.036 177.584 -0.010 0.000 1.117 44 A CA -0.882 51.150 52.037 -0.007 0.000 0.723 44 A CB 1.986 20.981 19.000 -0.008 0.000 1.313 44 A HN 0.873 9.019 8.150 -0.006 0.000 0.411 45 T N 1.119 115.666 114.554 -0.012 0.000 2.781 45 T HA 0.198 4.540 4.350 -0.014 0.000 0.305 45 T C -0.935 173.751 174.700 -0.023 0.000 1.001 45 T CA -1.608 60.483 62.100 -0.015 0.000 0.950 45 T CB 0.245 69.107 68.868 -0.011 0.000 0.955 45 T HN -0.119 8.115 8.240 -0.010 0.000 0.471 46 P HA 0.047 4.438 4.420 -0.048 0.000 0.293 46 P C -0.650 176.607 177.300 -0.071 0.000 1.304 46 P CA -0.748 62.321 63.100 -0.052 0.000 0.767 46 P CB 0.498 32.165 31.700 -0.056 0.000 1.247 47 Q N 0.862 120.590 119.800 -0.120 0.000 2.474 47 Q HA -0.134 4.147 4.340 -0.098 0.000 0.256 47 Q C -0.209 175.695 176.000 -0.160 0.000 1.048 47 Q CA -0.023 55.682 55.803 -0.163 0.000 0.922 47 Q CB 0.234 28.799 28.738 -0.290 0.000 1.288 47 Q HN -0.036 8.156 8.270 -0.130 0.000 0.484 48 D N 0.109 120.452 120.400 -0.096 0.000 2.423 48 D HA -0.157 4.474 4.640 -0.015 0.000 0.238 48 D C 1.412 177.726 176.300 0.024 0.000 1.142 48 D CA 0.449 54.438 54.000 -0.019 0.000 0.884 48 D CB 1.076 41.893 40.800 0.029 0.000 1.199 48 D HN 0.057 8.383 8.370 -0.074 0.000 0.438 49 K N 2.991 123.426 120.400 0.059 0.000 2.057 49 K HA -0.228 4.166 4.320 0.123 0.000 0.207 49 K C 0.573 177.284 176.600 0.184 0.000 1.049 49 K CA 1.959 58.313 56.287 0.112 0.000 0.931 49 K CB 0.136 32.671 32.500 0.058 0.000 0.714 49 K HN 0.276 8.547 8.250 0.034 0.000 0.440 50 L N -2.826 118.471 121.223 0.123 0.000 2.715 50 L HA 0.110 4.480 4.340 0.051 0.000 0.238 50 L C -0.477 176.454 176.870 0.101 0.000 1.212 50 L CA -1.377 53.511 54.840 0.080 0.000 1.017 50 L CB -0.818 41.267 42.059 0.043 0.000 1.269 50 L HN -0.731 7.743 8.230 0.093 -0.188 0.452 51 H N -1.453 117.623 119.070 0.010 0.000 3.325 51 H HA -0.061 4.507 4.556 0.021 0.000 0.242 51 H C -0.167 175.172 175.328 0.018 0.000 1.117 51 H CA -1.168 54.891 56.048 0.018 0.000 1.470 51 H CB -1.077 28.698 29.762 0.023 0.000 1.573 51 H HN -0.630 7.802 8.280 0.427 0.105 0.501 52 T N 5.716 120.251 114.554 -0.032 0.000 2.900 52 T HA -0.093 4.180 4.350 -0.130 0.000 0.307 52 T C -0.312 174.363 174.700 -0.042 0.000 1.065 52 T CA 1.089 63.148 62.100 -0.069 0.000 1.105 52 T CB 0.735 69.593 68.868 -0.017 0.000 0.979 52 T HN -0.072 8.187 8.240 0.032 0.000 0.544 53 V N 5.259 125.159 119.914 -0.024 0.000 2.334 53 V HA 0.041 4.191 4.120 0.050 0.000 0.267 53 V C -1.325 174.870 176.094 0.168 0.000 1.040 53 V CA -0.418 61.930 62.300 0.080 0.000 0.866 53 V CB 0.158 32.058 31.823 0.128 0.000 1.019 53 V HN 0.235 8.395 8.190 -0.050 0.000 0.468 54 R N 8.749 129.286 120.500 0.060 0.000 2.216 54 R HA 0.193 4.616 4.340 -0.102 -0.144 0.332 54 R C -1.334 174.826 176.300 -0.233 0.000 1.056 54 R CA -0.840 55.200 56.100 -0.100 0.000 0.901 54 R CB 0.025 30.266 30.300 -0.098 0.000 1.039 54 R HN 0.224 8.535 8.270 0.069 0.000 0.456 55 L N 7.241 128.215 121.223 -0.414 0.000 2.362 55 L HA 0.425 4.674 4.340 -0.151 0.000 0.271 55 L C -2.261 174.280 176.870 -0.548 0.000 1.002 55 L CA -0.926 53.681 54.840 -0.389 0.000 0.818 55 L CB 3.486 45.230 42.059 -0.525 0.000 1.298 55 L HN 0.380 8.371 8.230 -0.398 0.000 0.420 56 F N 0.160 120.056 119.950 -0.090 0.000 2.532 56 F HA 0.640 5.140 4.527 -0.045 0.000 0.321 56 F C 0.016 175.777 175.800 -0.066 0.000 1.089 56 F CA -1.480 56.486 58.000 -0.058 0.000 0.926 56 F CB 3.399 42.378 39.000 -0.035 0.000 1.168 56 F HN 0.101 8.492 8.300 0.153 0.000 0.459 57 G N 0.709 109.574 108.800 0.108 0.000 2.348 57 G HA2 0.345 4.333 3.960 0.047 0.000 0.296 57 G HA3 0.345 4.311 3.960 0.012 0.000 0.296 57 G C -2.587 172.333 174.900 0.034 0.000 1.258 57 G CA 0.746 45.874 45.100 0.047 0.000 0.868 57 G HN 0.153 8.513 8.290 0.116 0.000 0.488 58 T N 1.758 116.318 114.554 0.010 0.000 2.893 58 T HA 0.332 4.666 4.350 -0.026 0.000 0.291 58 T C -0.861 173.834 174.700 -0.009 0.000 1.028 58 T CA -0.508 61.583 62.100 -0.016 0.000 0.995 58 T CB 3.295 72.142 68.868 -0.036 0.000 1.051 58 T HN 0.062 8.302 8.240 -0.000 0.000 0.470 59 V N 4.536 124.401 119.914 -0.082 0.000 2.555 59 V HA -0.143 4.046 4.120 0.115 0.000 0.286 59 V C -1.002 175.032 176.094 -0.100 0.000 1.044 59 V CA 0.629 62.860 62.300 -0.115 0.000 1.026 59 V CB 0.392 31.884 31.823 -0.551 0.000 0.981 59 V HN 0.031 8.135 8.190 -0.143 0.000 0.480 60 A N 7.906 130.717 122.820 -0.015 0.000 2.279 60 A HA 0.277 4.567 4.320 -0.049 0.000 0.303 60 A C -0.886 176.689 177.584 -0.014 0.000 1.108 60 A CA -0.713 51.308 52.037 -0.027 0.000 0.830 60 A CB 1.564 20.545 19.000 -0.031 0.000 1.106 60 A HN -0.326 7.876 8.150 0.085 0.000 0.493 61 A N -0.031 122.781 122.820 -0.013 0.000 1.975 61 A HA -0.061 4.261 4.320 0.003 0.000 0.215 61 A C -0.230 177.390 177.584 0.060 0.000 1.170 61 A CA 1.584 53.627 52.037 0.011 0.000 0.656 61 A CB 0.056 19.054 19.000 -0.004 0.000 0.821 61 A HN 0.213 8.349 8.150 -0.022 0.000 0.449 62 D N -1.827 118.609 120.400 0.059 0.000 2.344 62 D HA -0.103 4.598 4.640 0.101 0.000 0.253 62 D C 0.508 176.917 176.300 0.180 0.000 1.255 62 D CA 0.754 54.812 54.000 0.098 0.000 0.894 62 D CB -0.433 40.407 40.800 0.067 0.000 1.067 62 D HN -0.336 8.052 8.370 0.030 0.000 0.492 63 G N 4.226 113.181 108.800 0.259 0.000 2.141 63 G HA2 -0.349 3.828 3.960 0.361 0.000 0.231 63 G HA3 -0.349 4.080 3.960 0.781 0.000 0.231 63 G C -0.709 174.462 174.900 0.452 0.000 0.984 63 G CA -0.126 45.249 45.100 0.458 0.000 0.660 63 G HN 0.209 8.616 8.290 0.195 0.000 0.525 64 L N 1.514 122.917 121.223 0.300 0.000 2.536 64 L HA 0.025 4.743 4.340 0.435 -0.117 0.282 64 L C -1.075 175.949 176.870 0.256 0.000 1.174 64 L CA -0.067 54.958 54.840 0.310 0.000 0.989 64 L CB -0.402 41.778 42.059 0.203 0.000 1.311 64 L HN -0.788 7.527 8.230 0.223 0.049 0.455 65 T N 8.344 123.065 114.554 0.280 0.000 2.791 65 T HA 0.297 4.734 4.350 0.145 0.000 0.288 65 T C -1.469 173.335 174.700 0.173 0.000 0.999 65 T CA -0.219 61.990 62.100 0.182 0.000 0.952 65 T CB 1.550 70.495 68.868 0.128 0.000 0.938 65 T HN 0.490 8.950 8.240 0.367 0.000 0.444 66 M N 4.637 124.316 119.600 0.132 0.000 2.283 66 M HA -0.002 4.558 4.480 0.133 0.000 0.314 66 M C -0.472 175.869 176.300 0.068 0.000 1.153 66 M CA -0.340 55.025 55.300 0.108 0.000 1.084 66 M CB 1.322 33.977 32.600 0.091 0.000 1.468 66 M HN 0.258 8.616 8.290 0.113 0.000 0.474 67 L N 1.468 122.720 121.223 0.049 0.000 2.500 67 L HA -0.050 4.303 4.340 0.023 0.000 0.272 67 L C -0.141 176.739 176.870 0.016 0.000 1.149 67 L CA -0.197 54.657 54.840 0.023 0.000 0.897 67 L CB -0.124 41.938 42.059 0.004 0.000 1.178 67 L HN -0.096 8.060 8.230 0.051 0.105 0.473 68 D N 6.809 127.216 120.400 0.011 0.000 2.359 68 D HA -0.132 4.517 4.640 0.014 0.000 0.273 68 D C 1.012 177.314 176.300 0.003 0.000 1.362 68 D CA 1.426 55.431 54.000 0.008 0.000 1.010 68 D CB -0.857 39.946 40.800 0.004 0.000 1.090 68 D HN 0.411 8.786 8.370 0.009 0.000 0.521 69 G N 1.141 109.944 108.800 0.004 0.000 2.147 69 G HA2 -0.386 3.575 3.960 0.002 0.000 0.244 69 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.244 69 G C -1.272 173.625 174.900 -0.005 0.000 1.005 69 G CA -0.176 44.924 45.100 0.000 0.000 0.713 69 G HN 0.205 8.501 8.290 0.009 0.000 0.515 70 A N -0.384 122.432 122.820 -0.006 0.000 2.515 70 A HA 0.378 4.688 4.320 -0.017 0.000 0.298 70 A C -3.049 174.524 177.584 -0.018 0.000 1.059 70 A CA -1.942 50.086 52.037 -0.015 0.000 0.698 70 A CB 1.574 20.561 19.000 -0.021 0.000 1.289 70 A HN -0.485 7.636 8.150 -0.000 0.030 0.404 71 P HA 0.021 4.428 4.420 -0.021 0.000 0.275 71 P C -1.386 175.872 177.300 -0.070 0.000 1.276 71 P CA 0.283 63.359 63.100 -0.040 0.000 0.782 71 P CB -0.441 31.231 31.700 -0.046 0.000 0.851 72 G N 1.653 110.427 108.800 -0.042 0.000 2.337 72 G HA2 0.225 4.248 3.960 -0.069 0.000 0.298 72 G HA3 0.225 4.190 3.960 -0.085 -0.055 0.298 72 G C -3.171 171.748 174.900 0.032 0.000 1.335 72 G CA 0.518 45.590 45.100 -0.047 0.000 0.875 72 G HN -0.508 7.774 8.290 -0.014 0.000 0.579 73 V N -0.951 119.021 119.914 0.097 0.000 2.777 73 V HA 0.274 4.486 4.120 0.154 0.000 0.306 73 V C -3.024 173.255 176.094 0.309 0.000 1.112 73 V CA -1.877 60.527 62.300 0.173 0.000 0.917 73 V CB 3.689 35.549 31.823 0.062 0.000 1.018 73 V HN 0.593 8.850 8.190 0.112 0.000 0.426 74 R N 7.824 128.510 120.500 0.310 0.000 2.407 74 R HA 1.039 5.775 4.340 0.292 -0.221 0.303 74 R C -1.662 174.966 176.300 0.546 0.000 0.981 74 R CA -1.919 54.386 56.100 0.341 0.000 0.905 74 R CB 2.809 33.232 30.300 0.206 0.000 1.099 74 R HN 0.485 8.902 8.270 0.245 0.000 0.459 75 F N 0.396 120.566 119.950 0.367 0.000 2.713 75 F HA 0.637 5.596 4.527 0.399 -0.192 0.311 75 F C -2.693 173.190 175.800 0.139 0.000 1.141 75 F CA -2.567 55.626 58.000 0.322 0.000 0.939 75 F CB 3.294 42.473 39.000 0.298 0.000 1.325 75 F HN 0.617 8.960 8.300 0.073 0.000 0.453 76 R N -0.749 119.642 120.500 -0.182 0.000 2.207 76 R HA 0.262 4.312 4.340 -0.799 -0.189 0.334 76 R C -1.428 174.729 176.300 -0.238 0.000 1.013 76 R CA -1.082 54.613 56.100 -0.674 0.000 0.858 76 R CB 0.425 29.969 30.300 -1.259 0.000 1.094 76 R HN 0.525 8.813 8.270 0.030 0.000 0.457 77 L N 7.227 128.287 121.223 -0.271 0.000 2.407 77 L HA 0.175 4.727 4.340 0.116 -0.142 0.282 77 L C -1.095 175.693 176.870 -0.136 0.000 1.110 77 L CA -0.584 54.206 54.840 -0.082 0.000 0.863 77 L CB 0.821 42.803 42.059 -0.129 0.000 1.207 77 L HN 0.643 8.609 8.230 -0.440 0.000 0.454 78 E N 8.426 128.575 120.200 -0.085 0.000 2.166 78 E HA -0.087 4.190 4.350 -0.122 0.000 0.279 78 E C -0.980 175.584 176.600 -0.059 0.000 1.095 78 E CA -0.306 56.040 56.400 -0.089 0.000 0.888 78 E CB 0.129 29.786 29.700 -0.072 0.000 1.041 78 E HN 0.440 8.778 8.360 -0.037 0.000 0.414 79 D N 5.721 126.082 120.400 -0.065 0.000 2.450 79 D HA -0.161 4.462 4.640 -0.027 0.000 0.247 79 D C 0.558 176.843 176.300 -0.026 0.000 1.162 79 D CA 0.462 54.439 54.000 -0.039 0.000 0.879 79 D CB 1.457 42.232 40.800 -0.041 0.000 1.163 79 D HN -0.285 8.034 8.370 -0.085 0.000 0.472 80 K N 4.627 125.020 120.400 -0.012 0.000 2.217 80 K HA -0.225 4.083 4.320 -0.019 0.000 0.202 80 K C 0.659 177.249 176.600 -0.018 0.000 1.051 80 K CA 2.260 58.538 56.287 -0.015 0.000 0.952 80 K CB 0.007 32.500 32.500 -0.011 0.000 0.736 80 K HN 0.279 8.529 8.250 0.000 0.000 0.453 81 D N -2.177 118.214 120.400 -0.015 0.000 2.097 81 D HA -0.170 4.460 4.640 -0.017 0.000 0.197 81 D C 0.025 176.316 176.300 -0.015 0.000 0.984 81 D CA 2.010 56.001 54.000 -0.015 0.000 0.826 81 D CB 0.822 41.616 40.800 -0.011 0.000 0.973 81 D HN -0.502 8.047 8.370 -0.011 -0.186 0.460 82 N N -1.854 116.836 118.700 -0.017 0.000 2.576 82 N HA 0.172 4.902 4.740 -0.017 0.000 0.269 82 N C 0.042 175.536 175.510 -0.027 0.000 1.058 82 N CA -0.682 52.357 53.050 -0.019 0.000 0.860 82 N CB 1.115 39.593 38.487 -0.015 0.000 1.249 82 N HN -0.542 8.061 8.380 -0.018 -0.234 0.525 83 T N 2.689 117.226 114.554 -0.027 0.000 3.160 83 T HA 0.124 4.610 4.350 -0.041 -0.160 0.257 83 T C 0.382 175.058 174.700 -0.040 0.000 1.147 83 T CA 1.231 63.310 62.100 -0.035 0.000 1.064 83 T CB -0.434 68.416 68.868 -0.029 0.000 0.949 83 T HN 0.437 8.664 8.240 -0.022 0.000 0.526 84 S N -0.508 115.172 115.700 -0.034 0.000 2.502 84 S HA 0.083 4.531 4.470 -0.036 0.000 0.215 84 S C -0.179 174.395 174.600 -0.042 0.000 1.009 84 S CA 0.450 58.631 58.200 -0.032 0.000 0.908 84 S CB 0.822 64.012 63.200 -0.017 0.000 0.801 84 S HN -0.513 7.850 8.310 -0.028 -0.071 0.505 85 K N 4.913 125.286 120.400 -0.046 0.000 2.110 85 K HA -0.017 4.276 4.320 -0.044 0.000 0.260 85 K C -1.597 174.943 176.600 -0.100 0.000 1.126 85 K CA -0.196 56.058 56.287 -0.055 0.000 1.005 85 K CB -1.006 31.471 32.500 -0.038 0.000 1.336 85 K HN -0.642 7.470 8.250 -0.039 0.115 0.369 86 T N 2.888 117.356 114.554 -0.144 0.000 2.801 86 T HA 0.384 4.764 4.350 -0.244 -0.176 0.306 86 T C -0.210 174.273 174.700 -0.363 0.000 1.020 86 T CA -1.868 60.072 62.100 -0.268 0.000 0.948 86 T CB 0.582 69.259 68.868 -0.318 0.000 0.962 86 T HN -0.338 7.834 8.240 -0.113 0.000 0.465 87 V N 6.852 126.568 119.914 -0.331 0.000 2.394 87 V HA 0.191 4.221 4.120 -0.150 0.000 0.282 87 V C -1.195 174.698 176.094 -0.336 0.000 1.031 87 V CA -0.958 61.196 62.300 -0.244 0.000 0.881 87 V CB 2.075 33.808 31.823 -0.150 0.000 0.982 87 V HN -0.033 7.981 8.190 -0.294 0.000 0.451 88 W N 7.623 128.878 121.300 -0.074 0.000 2.497 88 W HA 0.143 4.885 4.660 -0.153 -0.174 0.354 88 W C -0.275 176.155 176.519 -0.148 0.000 1.111 88 W CA -0.550 56.729 57.345 -0.110 0.000 1.510 88 W CB -0.559 28.875 29.460 -0.044 0.000 1.466 88 W HN 0.701 8.967 8.180 0.142 0.000 0.409 89 V N 4.854 124.634 119.914 -0.224 0.000 2.498 89 V HA 0.110 4.409 4.120 0.036 -0.158 0.279 89 V C -1.639 174.353 176.094 -0.170 0.000 1.048 89 V CA -0.242 61.893 62.300 -0.275 0.000 0.967 89 V CB 0.812 32.206 31.823 -0.716 0.000 0.988 89 V HN 0.851 8.754 8.190 -0.479 0.000 0.473 90 L N 8.282 129.543 121.223 0.064 0.000 2.316 90 L HA 0.530 5.110 4.340 0.150 -0.150 0.280 90 L C -2.532 174.452 176.870 0.189 0.000 1.006 90 L CA -1.636 53.277 54.840 0.123 0.000 0.836 90 L CB 2.273 44.380 42.059 0.080 0.000 1.221 90 L HN 0.509 8.813 8.230 0.122 0.000 0.418 91 Y N 10.015 130.380 120.300 0.109 0.000 2.335 91 Y HA 0.637 5.423 4.550 0.069 -0.194 0.338 91 Y C -2.020 173.896 175.900 0.027 0.000 0.977 91 Y CA -2.474 55.673 58.100 0.078 0.000 1.114 91 Y CB 3.529 42.047 38.460 0.097 0.000 1.182 91 Y HN 0.942 9.416 8.280 0.323 0.000 0.463 92 K N 8.105 128.153 120.400 -0.587 0.000 2.156 92 K HA 0.365 4.475 4.320 -0.350 0.000 0.254 92 K C -0.363 175.739 176.600 -0.830 0.000 0.950 92 K CA -1.510 54.467 56.287 -0.518 0.000 0.849 92 K CB 1.810 34.152 32.500 -0.263 0.000 1.100 92 K HN 0.064 8.009 8.250 -0.509 0.000 0.434 93 G N 1.047 109.567 108.800 -0.467 0.000 2.409 93 G HA2 -0.182 3.670 3.960 -0.181 0.000 0.421 93 G HA3 -0.182 3.568 3.960 -0.350 0.000 0.421 93 G C -1.996 172.825 174.900 -0.131 0.000 1.259 93 G CA -0.689 44.230 45.100 -0.302 0.000 1.011 93 G HN 0.049 8.050 8.290 -0.308 0.105 0.497 94 A N 0.372 123.193 122.820 0.001 0.000 2.476 94 A HA 0.067 4.407 4.320 0.033 0.000 0.275 94 A C -0.028 177.661 177.584 0.176 0.000 1.133 94 A CA 0.390 52.467 52.037 0.067 0.000 0.797 94 A CB 0.052 19.084 19.000 0.054 0.000 1.081 94 A HN 0.186 8.333 8.150 -0.005 0.000 0.510 95 V N 6.182 126.167 119.914 0.118 0.000 2.408 95 V HA -0.001 4.155 4.120 0.060 0.000 0.267 95 V C -1.597 174.501 176.094 0.006 0.000 1.047 95 V CA -2.633 59.687 62.300 0.034 0.000 0.937 95 V CB 0.348 32.120 31.823 -0.085 0.000 0.999 95 V HN 0.078 8.307 8.190 0.065 0.000 0.472 96 P HA 0.050 4.490 4.420 0.035 0.000 0.268 96 P C -0.019 177.327 177.300 0.077 0.000 1.208 96 P CA -0.497 62.625 63.100 0.037 0.000 0.777 96 P CB 1.082 32.797 31.700 0.024 0.000 0.875 97 D N 0.323 120.757 120.400 0.056 0.000 2.219 97 D HA -0.257 4.421 4.640 0.064 0.000 0.205 97 D C 0.793 177.123 176.300 0.050 0.000 0.970 97 D CA 2.543 56.575 54.000 0.054 0.000 0.851 97 D CB -0.276 40.543 40.800 0.033 0.000 0.943 97 D HN 0.490 8.885 8.370 0.042 0.000 0.488 98 T N -6.225 108.357 114.554 0.047 0.000 2.995 98 T HA -0.218 4.134 4.350 0.004 0.000 0.269 98 T C 0.166 174.881 174.700 0.025 0.000 1.091 98 T CA 0.558 62.672 62.100 0.024 0.000 1.128 98 T CB 0.218 69.096 68.868 0.017 0.000 0.891 98 T HN -0.333 7.895 8.240 0.047 0.040 0.492 99 F N 5.089 124.984 119.950 -0.091 0.000 2.506 99 F HA -0.230 4.201 4.527 -0.161 0.000 0.369 99 F C -1.685 174.043 175.800 -0.120 0.000 1.114 99 F CA 1.229 59.146 58.000 -0.139 0.000 1.121 99 F CB -0.225 38.672 39.000 -0.172 0.000 1.104 99 F HN -0.833 7.414 8.300 0.180 0.161 0.564 100 K N 6.651 126.770 120.400 -0.467 0.000 2.443 100 K HA 0.419 4.572 4.320 -0.278 0.000 0.251 100 K C -2.470 173.827 176.600 -0.505 0.000 0.972 100 K CA -3.738 52.328 56.287 -0.368 0.000 0.833 100 K CB 2.015 34.407 32.500 -0.180 0.000 1.317 100 K HN -0.487 7.465 8.250 -0.497 0.000 0.441 101 P HA -0.249 3.967 4.420 -0.339 0.000 0.269 101 P C -0.161 177.025 177.300 -0.189 0.000 1.252 101 P CA 0.799 63.741 63.100 -0.263 0.000 0.780 101 P CB -1.037 30.579 31.700 -0.141 0.000 0.829 102 G N 3.263 111.946 108.800 -0.196 0.000 2.296 102 G HA2 -0.297 3.599 3.960 -0.108 0.000 0.188 102 G HA3 -0.297 3.596 3.960 -0.111 0.000 0.188 102 G C -1.076 173.740 174.900 -0.140 0.000 1.000 102 G CA -0.289 44.730 45.100 -0.134 0.000 0.672 102 G HN 0.147 8.292 8.290 -0.241 0.000 0.483 103 V N 4.051 123.843 119.914 -0.202 0.000 2.455 103 V HA -0.130 3.917 4.120 -0.121 0.000 0.273 103 V C -0.906 175.097 176.094 -0.151 0.000 1.045 103 V CA 0.219 62.413 62.300 -0.176 0.000 0.976 103 V CB 0.648 32.339 31.823 -0.219 0.000 0.993 103 V HN -0.542 7.419 8.190 -0.278 0.061 0.475 104 E N 8.964 129.115 120.200 -0.082 0.000 2.265 104 E HA -0.049 4.378 4.350 -0.038 -0.100 0.272 104 E C -1.113 175.474 176.600 -0.022 0.000 1.067 104 E CA 0.320 56.697 56.400 -0.039 0.000 0.900 104 E CB 0.513 30.206 29.700 -0.012 0.000 1.017 104 E HN 0.425 8.742 8.360 -0.071 0.000 0.431 105 V N 0.982 120.894 119.914 -0.003 0.000 2.864 105 V HA 0.827 5.060 4.120 0.008 -0.108 0.314 105 V C -2.063 174.046 176.094 0.024 0.000 1.073 105 V CA -3.285 59.023 62.300 0.014 0.000 0.956 105 V CB 3.166 35.007 31.823 0.029 0.000 1.023 105 V HN 0.071 8.263 8.190 0.004 0.000 0.435 106 I N 2.038 122.599 120.570 -0.015 0.000 2.355 106 I HA 0.397 4.561 4.170 -0.220 -0.127 0.288 106 I C -0.247 175.784 176.117 -0.143 0.000 0.999 106 I CA -1.005 60.212 61.300 -0.138 0.000 1.163 106 I CB 0.606 38.532 38.000 -0.124 0.000 1.316 106 I HN 0.277 8.482 8.210 -0.008 0.000 0.454 107 I N 1.647 122.110 120.570 -0.178 0.000 2.793 107 I HA 0.632 4.895 4.170 -0.030 -0.111 0.313 107 I C -1.753 174.318 176.117 -0.076 0.000 0.998 107 I CA -2.455 58.797 61.300 -0.079 0.000 1.140 107 I CB 3.206 41.179 38.000 -0.044 0.000 1.327 107 I HN 0.377 8.432 8.210 -0.259 0.000 0.491 108 E N 0.673 120.929 120.200 0.094 0.000 2.304 108 E HA 0.691 5.356 4.350 0.169 -0.213 0.277 108 E C -1.395 175.341 176.600 0.227 0.000 0.898 108 E CA -1.524 54.963 56.400 0.145 0.000 0.764 108 E CB 4.065 33.790 29.700 0.041 0.000 1.216 108 E HN -0.223 8.216 8.360 0.131 0.000 0.419 109 G N 4.403 113.318 108.800 0.192 0.000 2.570 109 G HA2 0.351 4.273 3.960 -0.064 0.000 0.072 109 G HA3 0.351 4.470 3.960 -0.114 -0.227 0.072 109 G C -2.751 171.894 174.900 -0.425 0.000 1.030 109 G CA 0.955 45.996 45.100 -0.098 0.000 1.277 109 G HN 0.408 8.847 8.290 0.248 0.000 0.559 110 G N -2.521 105.636 108.800 -1.072 0.000 2.473 110 G HA2 0.090 3.472 3.960 -0.963 0.000 0.298 110 G HA3 0.090 3.732 3.960 -0.530 0.000 0.298 110 G C -3.214 171.056 174.900 -1.050 0.000 1.575 110 G CA 0.335 44.826 45.100 -1.015 0.000 0.846 110 G HN -0.580 7.004 8.290 -1.176 0.000 0.585 111 L N 2.229 123.077 121.223 -0.625 0.000 2.261 111 L HA 0.327 4.534 4.340 -0.221 0.000 0.289 111 L C -0.327 176.468 176.870 -0.125 0.000 1.059 111 L CA -1.869 52.850 54.840 -0.202 0.000 0.816 111 L CB 0.759 42.885 42.059 0.113 0.000 1.191 111 L HN 0.202 8.176 8.230 -0.428 0.000 0.431 112 A N 8.654 131.408 122.820 -0.111 0.000 2.366 112 A HA 0.373 4.643 4.320 -0.084 0.000 0.272 112 A C -2.261 175.303 177.584 -0.034 0.000 1.135 112 A CA -2.482 49.510 52.037 -0.076 0.000 0.804 112 A CB -0.234 18.721 19.000 -0.075 0.000 1.064 112 A HN 0.566 8.647 8.150 -0.116 0.000 0.499 113 P HA -0.248 4.173 4.420 0.002 0.000 0.258 113 P C -0.050 177.245 177.300 -0.008 0.000 1.214 113 P CA 1.136 64.232 63.100 -0.007 0.000 0.872 113 P CB -1.248 30.449 31.700 -0.005 0.000 0.890 114 G N 4.990 113.788 108.800 -0.002 0.000 2.428 114 G HA2 -0.288 3.672 3.960 0.001 0.000 0.199 114 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.199 114 G C -1.004 173.894 174.900 -0.003 0.000 1.005 114 G CA -0.335 44.763 45.100 -0.003 0.000 0.671 114 G HN 0.245 8.537 8.290 0.004 0.000 0.485 115 E N 2.008 122.204 120.200 -0.006 0.000 2.227 115 E HA 0.113 4.459 4.350 -0.007 0.000 0.282 115 E C -0.274 176.338 176.600 0.019 0.000 1.015 115 E CA -1.004 55.393 56.400 -0.004 0.000 0.823 115 E CB 1.032 30.720 29.700 -0.021 0.000 1.081 115 E HN -0.404 7.776 8.360 -0.011 0.174 0.396 116 D N 3.785 124.201 120.400 0.028 0.000 2.349 116 D HA 0.018 4.703 4.640 0.075 0.000 0.215 116 D C -0.761 175.607 176.300 0.113 0.000 1.016 116 D CA 0.628 54.666 54.000 0.064 0.000 0.870 116 D CB 0.788 41.613 40.800 0.042 0.000 0.917 116 D HN 0.303 8.679 8.370 0.011 0.000 0.524 117 T N -3.958 110.648 114.554 0.087 0.000 2.823 117 T HA 0.437 5.092 4.350 0.202 -0.183 0.279 117 T C -0.844 173.924 174.700 0.114 0.000 0.998 117 T CA -1.868 60.309 62.100 0.128 0.000 0.994 117 T CB 1.973 70.895 68.868 0.089 0.000 0.960 117 T HN -0.764 7.645 8.240 0.046 -0.141 0.448 118 F N 7.054 127.006 119.950 0.002 0.000 2.466 118 F HA -0.037 4.593 4.527 -0.016 -0.111 0.363 118 F C -1.083 174.707 175.800 -0.018 0.000 1.109 118 F CA -0.432 57.555 58.000 -0.022 0.000 1.161 118 F CB 1.076 40.046 39.000 -0.051 0.000 1.117 118 F HN 0.376 8.838 8.300 0.270 0.000 0.539 119 K N 10.021 130.302 120.400 -0.199 0.000 2.171 119 K HA 0.215 4.701 4.320 0.018 -0.155 0.274 119 K C -0.873 175.691 176.600 -0.061 0.000 1.110 119 K CA -0.870 55.362 56.287 -0.092 0.000 0.952 119 K CB -1.075 31.347 32.500 -0.129 0.000 1.309 119 K HN 0.258 8.260 8.250 -0.414 0.000 0.414 120 A N 6.159 129.098 122.820 0.197 0.000 2.376 120 A HA 0.253 4.892 4.320 0.312 -0.132 0.298 120 A C -0.192 177.549 177.584 0.263 0.000 1.271 120 A CA -0.560 51.665 52.037 0.312 0.000 0.926 120 A CB 0.494 19.740 19.000 0.411 0.000 1.141 120 A HN 0.325 8.620 8.150 0.241 0.000 0.539 121 R N 4.763 125.357 120.500 0.156 0.000 2.236 121 R HA -0.124 4.262 4.340 0.076 0.000 0.208 121 R C 0.249 176.679 176.300 0.216 0.000 1.036 121 R CA 0.700 56.871 56.100 0.119 0.000 1.001 121 R CB 0.253 30.576 30.300 0.039 0.000 0.896 121 R HN -0.045 8.290 8.270 0.109 0.000 0.464 122 T N -3.567 111.131 114.554 0.240 0.000 2.896 122 T HA 0.296 4.840 4.350 0.325 0.000 0.297 122 T C -2.064 172.663 174.700 0.044 0.000 1.108 122 T CA -2.352 59.867 62.100 0.198 0.000 1.004 122 T CB 3.646 72.569 68.868 0.091 0.000 1.159 122 T HN -0.331 8.001 8.240 0.208 0.033 0.499 123 L N 2.233 123.347 121.223 -0.181 0.000 2.422 123 L HA 0.404 4.632 4.340 -0.186 0.000 0.264 123 L C -1.601 175.158 176.870 -0.185 0.000 0.984 123 L CA -0.330 54.308 54.840 -0.337 0.000 0.819 123 L CB 3.784 45.260 42.059 -0.972 0.000 1.330 123 L HN 0.319 8.480 8.230 -0.116 0.000 0.410 124 M N 5.789 125.327 119.600 -0.104 0.000 2.165 124 M HA 0.444 4.893 4.480 -0.051 0.000 0.283 124 M C -1.857 174.430 176.300 -0.021 0.000 0.978 124 M CA -0.682 54.588 55.300 -0.050 0.000 0.948 124 M CB 3.280 35.864 32.600 -0.028 0.000 1.599 124 M HN 0.454 8.692 8.290 -0.087 0.000 0.450 125 T N 1.835 116.383 114.554 -0.010 0.000 2.902 125 T HA 0.262 4.609 4.350 -0.005 0.000 0.283 125 T C -0.392 174.306 174.700 -0.004 0.000 1.009 125 T CA -1.451 60.649 62.100 -0.001 0.000 1.051 125 T CB 1.450 70.328 68.868 0.017 0.000 0.999 125 T HN 0.196 8.426 8.240 -0.017 0.000 0.474 126 K N 3.644 124.037 120.400 -0.011 0.000 2.225 126 K HA 0.113 4.435 4.320 0.003 0.000 0.204 126 K C 0.559 177.150 176.600 -0.015 0.000 1.047 126 K CA 1.474 57.758 56.287 -0.006 0.000 0.970 126 K CB 0.779 33.279 32.500 0.001 0.000 0.939 126 K HN 0.549 8.785 8.250 -0.024 0.000 0.472 127 C N 1.965 121.247 119.300 -0.030 0.000 2.482 127 C HA 0.187 4.633 4.460 -0.024 0.000 0.378 127 C C -1.319 173.652 174.990 -0.032 0.000 1.284 127 C CA -1.388 57.610 59.018 -0.033 0.000 1.826 127 C CB -0.611 27.102 27.740 -0.046 0.000 2.473 127 C HN 0.159 8.365 8.230 -0.040 0.000 0.562 128 P HA 0.068 4.482 4.420 -0.011 0.000 0.329 128 P C -1.366 175.923 177.300 -0.019 0.000 1.319 128 P CA -1.150 61.941 63.100 -0.015 0.000 0.742 128 P CB 0.636 32.331 31.700 -0.008 0.000 1.564 129 L N -1.198 120.018 121.223 -0.012 0.000 2.451 129 L HA -0.010 4.319 4.340 -0.018 0.000 0.272 129 L C -0.458 176.404 176.870 -0.015 0.000 1.258 129 L CA 0.770 55.602 54.840 -0.013 0.000 1.132 129 L CB -2.040 40.016 42.059 -0.005 0.000 1.361 129 L HN 0.185 8.411 8.230 -0.007 0.000 0.438 130 E N 0.000 120.187 120.200 -0.021 0.000 2.725 130 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 130 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 130 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 130 E HN 0.000 8.311 8.360 -0.027 0.033 0.440