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 2kro_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMGAKEYCR TLFPYTGTNE DELTFREGEI IHLISKETGE AGWWKGELNG DATA SEQUENCE KEGVFPDNFA VQIS 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 3.878 3.960 -0.136 0.000 0.244 1 G C 0.000 174.821 174.900 -0.132 0.000 0.946 1 G CA 0.000 44.999 45.100 -0.168 0.000 0.502 2 A N 1.659 124.418 122.820 -0.102 0.000 1.315 2 A HA -0.376 3.913 4.320 -0.052 0.000 0.333 2 A C -0.043 177.515 177.584 -0.043 0.000 1.730 2 A CA 2.201 54.200 52.037 -0.064 0.000 1.091 2 A CB -1.271 17.694 19.000 -0.058 0.000 1.471 2 A HN -0.130 7.958 8.150 -0.103 0.000 0.722 3 M N 1.372 120.949 119.600 -0.038 0.000 3.043 3 M HA 0.216 4.684 4.480 -0.020 0.000 0.309 3 M C -1.149 175.137 176.300 -0.024 0.000 1.202 3 M CA -0.532 54.755 55.300 -0.022 0.000 0.869 3 M CB 0.554 33.150 32.600 -0.007 0.000 1.327 3 M HN 0.037 8.273 8.290 -0.047 0.025 0.524 4 G N -1.681 107.096 108.800 -0.038 0.000 2.320 4 G HA2 -0.026 3.920 3.960 -0.023 0.000 0.297 4 G HA3 -0.026 3.917 3.960 -0.028 0.000 0.297 4 G C -2.334 172.533 174.900 -0.055 0.000 1.344 4 G CA 0.060 45.139 45.100 -0.035 0.000 0.851 4 G HN -0.680 7.528 8.290 -0.047 0.054 0.567 5 A N -2.666 120.125 122.820 -0.049 0.000 2.140 5 A HA 0.173 4.450 4.320 -0.072 0.000 0.209 5 A C -0.265 177.256 177.584 -0.105 0.000 1.181 5 A CA 0.464 52.462 52.037 -0.066 0.000 0.824 5 A CB 0.453 19.427 19.000 -0.043 0.000 0.879 5 A HN 0.062 8.194 8.150 -0.029 0.000 0.480 6 K N -0.425 119.912 120.400 -0.106 0.000 2.426 6 K HA 0.199 4.339 4.320 -0.300 0.000 0.254 6 K C -1.464 174.955 176.600 -0.302 0.000 0.936 6 K CA -0.662 55.487 56.287 -0.229 0.000 0.801 6 K CB 1.235 33.677 32.500 -0.096 0.000 1.139 6 K HN -0.411 7.805 8.250 -0.055 0.000 0.424 7 E N 3.285 123.189 120.200 -0.493 0.000 2.199 7 E HA 0.354 4.598 4.350 -0.178 0.000 0.265 7 E C -1.839 174.479 176.600 -0.471 0.000 0.882 7 E CA -1.165 55.023 56.400 -0.352 0.000 0.759 7 E CB 2.356 31.889 29.700 -0.278 0.000 1.148 7 E HN 0.432 8.466 8.360 -0.543 0.000 0.412 8 Y N 1.531 121.856 120.300 0.042 0.000 2.391 8 Y HA 0.718 5.507 4.550 0.090 -0.185 0.341 8 Y C -0.780 175.150 175.900 0.049 0.000 0.965 8 Y CA -1.670 56.469 58.100 0.064 0.000 1.067 8 Y CB 3.041 41.542 38.460 0.069 0.000 1.199 8 Y HN 0.440 8.811 8.280 0.151 0.000 0.450 9 C N -0.228 119.176 119.300 0.174 0.000 2.498 9 C HA 0.866 5.575 4.460 0.153 -0.157 0.316 9 C C -1.226 173.801 174.990 0.061 0.000 1.209 9 C CA -3.359 55.744 59.018 0.141 0.000 1.518 9 C CB 3.731 31.597 27.740 0.209 0.000 2.147 9 C HN 0.969 9.283 8.230 0.139 0.000 0.483 10 R N 4.075 124.601 120.500 0.044 0.000 2.312 10 R HA 0.388 4.860 4.340 -0.023 -0.147 0.311 10 R C 0.078 176.365 176.300 -0.021 0.000 1.004 10 R CA -1.417 54.681 56.100 -0.003 0.000 0.902 10 R CB 2.473 32.772 30.300 -0.001 0.000 1.073 10 R HN 0.837 9.053 8.270 0.066 0.094 0.457 11 T N 4.169 118.690 114.554 -0.055 0.000 2.907 11 T HA 0.289 4.828 4.350 0.008 -0.185 0.298 11 T C 0.697 175.405 174.700 0.013 0.000 1.017 11 T CA -0.330 61.762 62.100 -0.012 0.000 1.118 11 T CB 0.981 69.836 68.868 -0.022 0.000 0.948 11 T HN 0.115 8.313 8.240 -0.071 0.000 0.531 12 L N -1.735 119.499 121.223 0.018 0.000 2.817 12 L HA 0.377 4.597 4.340 -0.200 0.000 0.248 12 L C -0.811 175.798 176.870 -0.434 0.000 1.133 12 L CA 0.181 54.887 54.840 -0.224 0.000 0.935 12 L CB 1.325 43.193 42.059 -0.318 0.000 1.266 12 L HN 0.744 8.938 8.230 0.133 0.117 0.535 13 F N -3.069 117.033 119.950 0.253 0.000 2.631 13 F HA 0.396 5.040 4.527 0.195 0.000 0.308 13 F C -2.440 173.623 175.800 0.437 0.000 1.097 13 F CA -2.841 55.341 58.000 0.304 0.000 0.952 13 F CB 3.686 42.834 39.000 0.247 0.000 1.307 13 F HN -0.779 7.761 8.300 0.399 0.000 0.450 14 P HA 0.035 4.673 4.420 0.140 -0.134 0.281 14 P C -2.257 175.022 177.300 -0.035 0.000 1.252 14 P CA -0.476 62.734 63.100 0.183 0.000 0.778 14 P CB 0.480 32.249 31.700 0.116 0.000 0.895 15 Y N 5.814 125.650 120.300 -0.773 0.000 2.361 15 Y HA 0.203 4.196 4.550 -0.928 0.000 0.337 15 Y C -2.323 173.073 175.900 -0.839 0.000 0.965 15 Y CA -1.070 56.326 58.100 -1.173 0.000 1.091 15 Y CB 3.864 41.081 38.460 -2.073 0.000 1.182 15 Y HN 0.986 8.733 8.280 -0.707 0.109 0.450 16 T N 9.657 123.591 114.554 -1.032 0.000 2.758 16 T HA 0.205 4.221 4.350 -0.557 0.000 0.285 16 T C -0.878 173.316 174.700 -0.843 0.000 0.981 16 T CA -1.001 60.669 62.100 -0.716 0.000 0.965 16 T CB 0.893 69.513 68.868 -0.413 0.000 0.927 16 T HN 0.167 7.786 8.240 -1.035 0.000 0.448 17 G N 4.595 113.071 108.800 -0.541 0.000 2.343 17 G HA2 0.082 3.965 3.960 -0.382 0.000 0.254 17 G HA3 0.082 3.958 3.960 -0.140 0.000 0.254 17 G C -0.119 174.663 174.900 -0.197 0.000 1.277 17 G CA -0.093 44.819 45.100 -0.314 0.000 0.909 17 G HN 0.103 8.152 8.290 -0.401 0.000 0.502 18 T N 1.369 115.845 114.554 -0.130 0.000 2.978 18 T HA -0.105 4.188 4.350 -0.096 0.000 0.262 18 T C 0.203 174.894 174.700 -0.015 0.000 1.063 18 T CA 0.965 63.025 62.100 -0.066 0.000 1.140 18 T CB 0.678 69.531 68.868 -0.025 0.000 0.886 18 T HN -0.061 8.467 8.240 -0.104 -0.351 0.470 19 N N 0.508 119.223 118.700 0.025 0.000 2.443 19 N HA 0.192 4.943 4.740 0.018 0.000 0.293 19 N C 0.835 176.366 175.510 0.035 0.000 1.159 19 N CA -0.369 52.702 53.050 0.034 0.000 0.904 19 N CB 2.202 40.723 38.487 0.056 0.000 1.214 19 N HN -0.512 7.899 8.380 0.052 0.000 0.513 20 E N 1.589 121.805 120.200 0.028 0.000 2.265 20 E HA -0.315 4.048 4.350 0.022 0.000 0.196 20 E C -0.301 176.330 176.600 0.052 0.000 0.996 20 E CA 2.461 58.878 56.400 0.030 0.000 0.832 20 E CB -0.535 29.177 29.700 0.021 0.000 0.756 20 E HN 0.469 8.842 8.360 0.021 0.000 0.491 21 D N -3.827 116.612 120.400 0.065 0.000 2.348 21 D HA -0.130 4.559 4.640 0.082 0.000 0.211 21 D C -0.546 175.844 176.300 0.150 0.000 0.998 21 D CA 0.104 54.157 54.000 0.088 0.000 0.873 21 D CB -0.065 40.774 40.800 0.065 0.000 0.925 21 D HN -0.115 8.252 8.370 0.056 0.036 0.524 22 E N 0.010 120.310 120.200 0.166 0.000 2.366 22 E HA -0.017 4.689 4.350 0.370 -0.134 0.266 22 E C -0.391 176.351 176.600 0.237 0.000 1.051 22 E CA -0.083 56.477 56.400 0.267 0.000 0.884 22 E CB 1.082 30.931 29.700 0.248 0.000 1.006 22 E HN -0.645 7.605 8.360 0.119 0.182 0.417 23 L N 4.663 126.098 121.223 0.354 0.000 2.399 23 L HA 0.143 4.597 4.340 0.190 0.000 0.266 23 L C -1.601 175.344 176.870 0.124 0.000 1.114 23 L CA 0.144 55.134 54.840 0.250 0.000 0.804 23 L CB 1.628 43.864 42.059 0.296 0.000 1.146 23 L HN -0.393 8.160 8.230 0.539 0.000 0.451 24 T N 0.973 115.556 114.554 0.049 0.000 2.893 24 T HA 0.529 4.806 4.350 -0.364 -0.145 0.293 24 T C -1.043 173.650 174.700 -0.011 0.000 1.027 24 T CA -1.167 60.847 62.100 -0.144 0.000 0.988 24 T CB 1.925 70.707 68.868 -0.142 0.000 1.043 24 T HN -0.290 8.012 8.240 0.103 0.000 0.461 25 F N 1.233 121.135 119.950 -0.080 0.000 2.807 25 F HA 0.421 4.918 4.527 -0.050 0.000 0.316 25 F C -3.198 172.587 175.800 -0.024 0.000 1.162 25 F CA -1.068 56.895 58.000 -0.062 0.000 0.910 25 F CB 1.903 40.844 39.000 -0.098 0.000 1.314 25 F HN 0.922 8.771 8.300 -0.752 0.000 0.454 26 R N -1.357 119.307 120.500 0.272 0.000 2.875 26 R HA 0.355 4.774 4.340 0.131 0.000 0.251 26 R C -1.488 174.983 176.300 0.286 0.000 1.123 26 R CA -1.827 54.391 56.100 0.196 0.000 1.064 26 R CB 3.031 33.393 30.300 0.104 0.000 1.205 26 R HN 0.723 9.524 8.270 0.280 -0.363 0.503 27 E N 0.718 121.043 120.200 0.207 0.000 2.290 27 E HA -0.284 4.188 4.350 0.203 0.000 0.277 27 E C -0.185 176.454 176.600 0.065 0.000 1.035 27 E CA 0.739 57.227 56.400 0.147 0.000 0.873 27 E CB -0.974 28.768 29.700 0.069 0.000 1.029 27 E HN 0.249 8.713 8.360 0.173 0.000 0.419 28 G N 4.471 113.292 108.800 0.035 0.000 2.919 28 G HA2 -0.345 3.646 3.960 -0.014 0.000 0.225 28 G HA3 -0.345 3.617 3.960 0.003 0.000 0.225 28 G C -1.570 173.333 174.900 0.005 0.000 1.117 28 G CA -0.143 44.959 45.100 0.004 0.000 1.033 28 G HN 0.113 8.295 8.290 0.041 0.132 0.532 29 E N -0.719 119.472 120.200 -0.015 0.000 2.388 29 E HA 0.077 4.411 4.350 -0.026 0.000 0.289 29 E C -1.416 175.136 176.600 -0.079 0.000 0.944 29 E CA -1.751 54.627 56.400 -0.037 0.000 0.792 29 E CB 3.717 33.405 29.700 -0.020 0.000 1.239 29 E HN -0.343 8.081 8.360 -0.027 -0.080 0.412 30 I N 3.739 124.265 120.570 -0.072 0.000 2.396 30 I HA 0.264 4.609 4.170 -0.044 -0.202 0.289 30 I C -0.167 175.852 176.117 -0.163 0.000 1.056 30 I CA -1.216 60.042 61.300 -0.070 0.000 1.365 30 I CB -0.315 37.670 38.000 -0.024 0.000 1.407 30 I HN 0.415 8.591 8.210 -0.057 0.000 0.509 31 I N 7.067 127.550 120.570 -0.144 0.000 2.493 31 I HA 0.212 4.206 4.170 -0.292 0.000 0.298 31 I C -1.072 174.973 176.117 -0.121 0.000 0.998 31 I CA -2.259 58.926 61.300 -0.190 0.000 1.137 31 I CB 1.975 39.889 38.000 -0.143 0.000 1.310 31 I HN 1.008 9.065 8.210 -0.067 0.113 0.445 32 H N 4.346 123.430 119.070 0.024 0.000 2.562 32 H HA 0.375 5.009 4.556 -0.171 -0.181 0.314 32 H C -0.608 174.673 175.328 -0.077 0.000 1.079 32 H CA -1.742 54.260 56.048 -0.076 0.000 1.349 32 H CB 1.088 30.807 29.762 -0.073 0.000 1.432 32 H HN 0.078 8.236 8.280 -0.204 0.000 0.479 33 L N 4.487 125.676 121.223 -0.057 0.000 2.265 33 L HA 0.015 4.411 4.340 -0.086 -0.107 0.288 33 L C -1.423 175.339 176.870 -0.180 0.000 1.058 33 L CA -0.318 54.426 54.840 -0.159 0.000 0.809 33 L CB 0.585 42.433 42.059 -0.351 0.000 1.179 33 L HN 0.116 8.157 8.230 -0.136 0.107 0.429 34 I N 6.109 126.598 120.570 -0.135 0.000 2.556 34 I HA 0.058 4.159 4.170 -0.116 0.000 0.251 34 I C 0.173 176.198 176.117 -0.153 0.000 1.105 34 I CA -0.092 61.140 61.300 -0.113 0.000 1.436 34 I CB 0.647 38.621 38.000 -0.043 0.000 1.139 34 I HN 0.688 8.731 8.210 -0.102 0.106 0.438 35 S N -0.976 114.612 115.700 -0.186 0.000 2.668 35 S HA 0.200 4.554 4.470 -0.192 0.000 0.277 35 S C -0.563 173.867 174.600 -0.285 0.000 1.170 35 S CA -0.317 57.770 58.200 -0.188 0.000 0.994 35 S CB 2.227 65.372 63.200 -0.091 0.000 1.051 35 S HN -0.547 7.652 8.310 -0.184 0.000 0.484 36 K N 3.128 123.305 120.400 -0.372 0.000 2.366 36 K HA -0.180 3.531 4.320 -1.015 0.000 0.198 36 K C -0.376 176.231 176.600 0.011 0.000 1.044 36 K CA 2.080 58.090 56.287 -0.461 0.000 0.973 36 K CB 0.216 32.481 32.500 -0.392 0.000 0.767 36 K HN 0.502 8.568 8.250 -0.307 0.000 0.475 37 E N -1.325 118.874 120.200 -0.002 0.000 2.141 37 E HA 0.080 4.506 4.350 0.126 0.000 0.259 37 E C -0.091 176.534 176.600 0.042 0.000 0.883 37 E CA -0.831 55.605 56.400 0.060 0.000 0.744 37 E CB -0.053 29.669 29.700 0.037 0.000 1.150 37 E HN -0.645 7.637 8.360 -0.068 0.037 0.420 38 T N 2.312 116.913 114.554 0.078 0.000 3.092 38 T HA 0.296 4.657 4.350 0.019 0.000 0.258 38 T C 1.197 175.903 174.700 0.010 0.000 1.031 38 T CA -0.749 61.376 62.100 0.042 0.000 0.925 38 T CB 0.625 69.532 68.868 0.065 0.000 1.036 38 T HN 0.472 8.794 8.240 0.136 0.000 0.544 39 G N 1.952 110.766 108.800 0.022 0.000 2.179 39 G HA2 -0.353 3.611 3.960 0.007 0.000 0.220 39 G HA3 -0.353 3.592 3.960 -0.025 0.000 0.220 39 G C -1.195 173.700 174.900 -0.007 0.000 0.990 39 G CA -0.114 44.985 45.100 -0.002 0.000 0.646 39 G HN -0.322 8.191 8.290 0.051 -0.192 0.517 40 E N 0.191 120.408 120.200 0.028 0.000 2.292 40 E HA 0.217 4.592 4.350 0.041 0.000 0.272 40 E C -1.432 175.303 176.600 0.224 0.000 0.881 40 E CA -1.707 54.730 56.400 0.062 0.000 0.754 40 E CB 3.252 32.854 29.700 -0.164 0.000 1.201 40 E HN -0.483 7.859 8.360 0.068 0.059 0.425 41 A N 3.709 126.655 122.820 0.211 0.000 2.450 41 A HA 0.040 4.457 4.320 0.161 0.000 0.255 41 A C 0.462 178.178 177.584 0.220 0.000 1.096 41 A CA 1.418 53.566 52.037 0.185 0.000 0.778 41 A CB -0.109 18.960 19.000 0.115 0.000 1.031 41 A HN 0.503 8.751 8.150 0.164 0.000 0.494 42 G N 1.944 110.805 108.800 0.103 0.000 2.179 42 G HA2 -0.264 3.589 3.960 -0.179 0.000 0.260 42 G HA3 -0.264 3.622 3.960 -0.124 0.000 0.260 42 G C -0.634 174.152 174.900 -0.189 0.000 0.977 42 G CA -0.159 44.886 45.100 -0.092 0.000 0.641 42 G HN 0.245 8.600 8.290 0.109 0.000 0.533 43 W N -0.752 120.532 121.300 -0.026 0.000 2.390 43 W HA 0.094 4.701 4.660 -0.089 0.000 0.312 43 W C -1.722 174.867 176.519 0.116 0.000 1.123 43 W CA -0.263 57.071 57.345 -0.018 0.000 1.202 43 W CB 0.818 30.288 29.460 0.017 0.000 1.251 43 W HN -0.757 7.595 8.180 0.410 0.073 0.511 44 W N 2.316 123.489 121.300 -0.211 0.000 2.761 44 W HA 0.440 4.996 4.660 -0.174 0.000 0.340 44 W C -1.041 175.180 176.519 -0.496 0.000 1.072 44 W CA -2.948 54.175 57.345 -0.371 0.000 1.215 44 W CB 3.887 33.046 29.460 -0.502 0.000 1.420 44 W HN 0.529 8.508 8.180 -0.142 0.116 0.519 45 K N 2.533 122.882 120.400 -0.086 0.000 2.274 45 K HA 0.930 5.527 4.320 0.044 -0.250 0.262 45 K C -1.131 175.491 176.600 0.037 0.000 0.961 45 K CA -1.709 54.574 56.287 -0.006 0.000 0.833 45 K CB 3.436 35.955 32.500 0.031 0.000 1.102 45 K HN 0.216 8.400 8.250 -0.111 0.000 0.436 46 G N 3.924 112.865 108.800 0.235 0.000 2.725 46 G HA2 0.670 4.786 3.960 0.126 0.000 0.288 46 G HA3 0.670 4.848 3.960 0.349 -0.008 0.288 46 G C -3.091 171.947 174.900 0.230 0.000 1.399 46 G CA -0.978 44.269 45.100 0.245 0.000 0.859 46 G HN 0.331 8.842 8.290 0.369 0.000 0.479 47 E N -0.177 120.131 120.200 0.179 0.000 2.210 47 E HA 0.979 5.668 4.350 0.154 -0.246 0.266 47 E C -1.963 174.714 176.600 0.130 0.000 0.883 47 E CA -1.437 55.057 56.400 0.156 0.000 0.761 47 E CB 4.150 33.936 29.700 0.143 0.000 1.156 47 E HN -0.210 8.255 8.360 0.175 0.000 0.412 48 L N 4.246 125.534 121.223 0.107 0.000 2.491 48 L HA 0.501 4.867 4.340 0.044 0.000 0.267 48 L C -1.354 175.560 176.870 0.072 0.000 0.971 48 L CA 0.025 54.906 54.840 0.068 0.000 0.857 48 L CB 2.872 44.965 42.059 0.055 0.000 1.226 48 L HN 0.565 8.866 8.230 0.118 0.000 0.408 49 N N 6.902 125.642 118.700 0.067 0.000 2.756 49 N HA -0.256 4.518 4.740 0.058 0.000 0.248 49 N C -0.121 175.425 175.510 0.061 0.000 1.062 49 N CA 0.442 53.527 53.050 0.059 0.000 0.696 49 N CB -1.188 37.328 38.487 0.049 0.000 0.946 49 N HN 0.835 9.257 8.380 0.070 0.000 0.548 50 G N -6.497 102.345 108.800 0.071 0.000 2.175 50 G HA2 -0.507 3.492 3.960 0.064 0.000 0.265 50 G HA3 -0.507 3.484 3.960 0.051 0.000 0.265 50 G C -1.201 173.737 174.900 0.063 0.000 0.979 50 G CA 0.338 45.475 45.100 0.062 0.000 0.663 50 G HN 0.194 8.534 8.290 0.084 0.000 0.533 51 K N 1.305 121.750 120.400 0.075 0.000 2.270 51 K HA 0.288 4.650 4.320 0.070 0.000 0.255 51 K C -1.481 175.183 176.600 0.106 0.000 0.936 51 K CA -1.770 54.565 56.287 0.081 0.000 0.809 51 K CB 1.872 34.419 32.500 0.078 0.000 1.131 51 K HN -0.712 7.413 8.250 0.081 0.173 0.427 52 E N 2.564 122.827 120.200 0.105 0.000 2.191 52 E HA 0.903 5.561 4.350 0.149 -0.219 0.274 52 E C -0.501 176.195 176.600 0.159 0.000 0.948 52 E CA -2.256 54.221 56.400 0.128 0.000 0.802 52 E CB 2.492 32.248 29.700 0.092 0.000 1.137 52 E HN 0.305 8.717 8.360 0.087 0.000 0.397 53 G N -1.540 107.397 108.800 0.227 0.000 2.523 53 G HA2 0.515 4.618 3.960 0.205 0.000 0.291 53 G HA3 0.515 4.747 3.960 0.300 -0.093 0.291 53 G C -2.908 172.224 174.900 0.388 0.000 1.450 53 G CA 0.380 45.647 45.100 0.278 0.000 0.790 53 G HN -0.007 8.434 8.290 0.251 0.000 0.496 54 V N -4.617 115.535 119.914 0.398 0.000 2.973 54 V HA 1.159 5.656 4.120 0.254 -0.225 0.314 54 V C -1.541 175.005 176.094 0.754 0.000 1.066 54 V CA -3.271 59.298 62.300 0.448 0.000 1.021 54 V CB 2.571 34.623 31.823 0.382 0.000 1.076 54 V HN -0.344 8.051 8.190 0.340 0.000 0.462 55 F N -5.729 114.545 119.950 0.540 0.000 2.735 55 F HA 0.388 4.874 4.527 -0.068 0.000 0.316 55 F C -2.996 172.607 175.800 -0.328 0.000 1.093 55 F CA -1.688 56.332 58.000 0.032 0.000 0.989 55 F CB -0.012 38.974 39.000 -0.024 0.000 1.246 55 F HN -0.092 8.379 8.300 0.284 0.000 0.463 56 P HA 0.030 4.260 4.420 -0.620 -0.182 0.257 56 P C 0.401 177.630 177.300 -0.118 0.000 1.189 56 P CA -0.155 62.641 63.100 -0.506 0.000 0.780 56 P CB -0.368 31.086 31.700 -0.410 0.000 0.772 57 D N 3.004 123.183 120.400 -0.369 0.000 2.400 57 D HA -0.332 4.361 4.640 0.088 0.000 0.242 57 D C 0.250 176.434 176.300 -0.194 0.000 1.077 57 D CA 1.457 55.254 54.000 -0.338 0.000 0.943 57 D CB -0.973 38.984 40.800 -1.405 0.000 0.882 57 D HN -0.133 7.864 8.370 -0.622 0.000 0.529 58 N N -1.618 117.017 118.700 -0.107 0.000 2.463 58 N HA -0.099 4.529 4.740 -0.186 0.000 0.181 58 N C 0.149 175.592 175.510 -0.112 0.000 1.078 58 N CA 1.863 54.811 53.050 -0.169 0.000 0.902 58 N CB 0.142 38.459 38.487 -0.283 0.000 0.970 58 N HN -0.788 7.449 8.380 -0.049 0.114 0.451 59 F N -2.887 117.123 119.950 0.100 0.000 2.732 59 F HA 0.035 4.758 4.527 0.326 0.000 0.303 59 F C -1.480 174.424 175.800 0.174 0.000 1.110 59 F CA -0.423 57.733 58.000 0.261 0.000 1.355 59 F CB -0.267 38.995 39.000 0.437 0.000 1.081 59 F HN -0.667 7.902 8.300 0.534 0.052 0.565 60 A N -2.526 120.414 122.820 0.200 0.000 2.587 60 A HA 0.614 5.146 4.320 0.066 -0.172 0.293 60 A C -2.221 175.408 177.584 0.074 0.000 1.087 60 A CA -1.510 50.585 52.037 0.097 0.000 0.692 60 A CB 3.711 22.748 19.000 0.063 0.000 1.291 60 A HN -0.722 7.441 8.150 0.159 0.082 0.407 61 V N 0.599 120.553 119.914 0.067 0.000 2.448 61 V HA 0.356 4.512 4.120 0.061 0.000 0.295 61 V C -1.537 174.630 176.094 0.123 0.000 1.025 61 V CA -2.366 59.977 62.300 0.071 0.000 0.859 61 V CB 3.722 35.564 31.823 0.032 0.000 0.988 61 V HN 0.752 8.851 8.190 0.052 0.123 0.431 62 Q N 8.019 127.924 119.800 0.174 0.000 2.286 62 Q HA 0.001 4.607 4.340 0.200 -0.147 0.257 62 Q C 0.340 176.417 176.000 0.129 0.000 0.941 62 Q CA -0.179 55.743 55.803 0.198 0.000 0.912 62 Q CB 0.330 29.240 28.738 0.287 0.000 1.192 62 Q HN 0.443 8.813 8.270 0.167 0.000 0.410 63 I N 7.020 127.662 120.570 0.121 0.000 2.208 63 I HA -0.313 3.899 4.170 0.071 0.000 0.245 63 I C 0.593 176.757 176.117 0.077 0.000 1.097 63 I CA 1.757 63.111 61.300 0.090 0.000 1.363 63 I CB -0.384 37.676 38.000 0.099 0.000 1.051 63 I HN 0.260 8.557 8.210 0.145 0.000 0.413 64 S N 0.000 115.751 115.700 0.084 0.000 2.498 64 S HA 0.000 4.503 4.470 0.055 0.000 0.327 64 S CA 0.000 58.240 58.200 0.067 0.000 1.107 64 S CB 0.000 63.233 63.200 0.055 0.000 0.593 64 S HN 0.000 8.361 8.310 0.098 0.008 0.517