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 2igg_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTPAVTTYKL VINGKTLKGE TTTEAVDAAT AEKVFKQYAN DNGVDGEWTY DATA SEQUENCE DDATKTFTVT EKPE 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 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 1 L C 0.000 176.854 176.870 -0.027 0.000 1.165 1 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 1 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 2 T N 3.974 118.509 114.554 -0.031 0.000 2.893 2 T HA 0.268 4.604 4.350 -0.023 0.000 0.324 2 T C -2.169 172.511 174.700 -0.033 0.000 1.082 2 T CA -1.021 61.062 62.100 -0.027 0.000 0.983 2 T CB 0.664 69.518 68.868 -0.024 0.000 1.005 2 T HN -0.055 8.163 8.240 -0.036 0.000 0.475 3 P HA 0.155 4.550 4.420 -0.042 0.000 0.230 3 P C -1.887 175.394 177.300 -0.032 0.000 1.791 3 P CA -0.589 62.490 63.100 -0.035 0.000 1.020 3 P CB -1.315 30.366 31.700 -0.031 0.000 1.977 4 A N 2.131 124.931 122.820 -0.033 0.000 2.320 4 A HA 0.314 4.621 4.320 -0.023 0.000 0.334 4 A C -1.627 175.938 177.584 -0.033 0.000 1.147 4 A CA -0.993 51.028 52.037 -0.027 0.000 0.820 4 A CB 2.385 21.373 19.000 -0.020 0.000 1.218 4 A HN -0.130 7.938 8.150 -0.037 0.060 0.482 5 V N 2.736 122.634 119.914 -0.027 0.000 2.348 5 V HA 0.540 4.804 4.120 -0.044 -0.170 0.270 5 V C 0.117 176.199 176.094 -0.020 0.000 1.037 5 V CA 0.025 62.306 62.300 -0.032 0.000 0.872 5 V CB 0.317 32.122 31.823 -0.029 0.000 1.002 5 V HN 0.251 8.428 8.190 -0.021 0.000 0.464 6 T N 10.766 125.307 114.554 -0.020 0.000 2.907 6 T HA 0.435 4.792 4.350 0.013 0.000 0.290 6 T C -1.595 173.114 174.700 0.016 0.000 1.066 6 T CA -1.118 60.986 62.100 0.008 0.000 1.012 6 T CB 2.597 71.478 68.868 0.022 0.000 1.184 6 T HN 0.588 8.805 8.240 -0.038 0.000 0.522 7 T N 2.154 116.740 114.554 0.053 0.000 2.855 7 T HA 0.473 4.961 4.350 0.033 -0.119 0.281 7 T C -1.692 173.114 174.700 0.177 0.000 1.007 7 T CA -0.453 61.688 62.100 0.067 0.000 1.009 7 T CB 1.799 70.691 68.868 0.039 0.000 0.983 7 T HN -0.029 8.247 8.240 0.060 0.000 0.455 8 Y N 4.080 124.395 120.300 0.026 0.000 2.634 8 Y HA 0.145 4.768 4.550 0.122 0.000 0.340 8 Y C -2.491 173.563 175.900 0.256 0.000 1.058 8 Y CA -1.195 56.983 58.100 0.130 0.000 1.081 8 Y CB 4.254 42.787 38.460 0.123 0.000 1.295 8 Y HN 0.694 9.072 8.280 0.163 0.000 0.487 9 K N -0.289 120.038 120.400 -0.122 0.000 2.328 9 K HA 0.302 4.748 4.320 0.209 0.000 0.246 9 K C -2.271 174.344 176.600 0.025 0.000 0.955 9 K CA -1.336 54.973 56.287 0.038 0.000 0.817 9 K CB 3.553 35.978 32.500 -0.125 0.000 1.208 9 K HN 0.389 8.019 8.250 -1.033 0.000 0.432 10 L N 1.740 122.872 121.223 -0.152 0.000 2.408 10 L HA 0.522 5.036 4.340 -0.154 -0.266 0.268 10 L C -2.656 174.098 176.870 -0.192 0.000 0.986 10 L CA -1.092 53.527 54.840 -0.369 0.000 0.820 10 L CB 4.263 45.570 42.059 -1.253 0.000 1.303 10 L HN 0.696 8.887 8.230 -0.064 0.000 0.411 11 V N 4.160 123.999 119.914 -0.125 0.000 2.769 11 V HA 0.580 4.775 4.120 -0.091 -0.130 0.312 11 V C -1.571 174.447 176.094 -0.126 0.000 1.061 11 V CA -1.892 60.348 62.300 -0.100 0.000 0.931 11 V CB 3.663 35.442 31.823 -0.074 0.000 1.010 11 V HN 0.555 8.694 8.190 -0.086 0.000 0.433 12 I N 2.925 123.430 120.570 -0.108 0.000 2.474 12 I HA 0.408 4.612 4.170 -0.213 -0.162 0.294 12 I C -1.416 174.638 176.117 -0.104 0.000 1.005 12 I CA -1.335 59.883 61.300 -0.138 0.000 1.113 12 I CB 2.898 40.844 38.000 -0.091 0.000 1.289 12 I HN 0.716 8.880 8.210 -0.077 0.000 0.436 13 N N 5.215 123.843 118.700 -0.120 0.000 2.765 13 N HA 0.376 5.075 4.740 -0.069 0.000 0.277 13 N C -1.570 173.888 175.510 -0.088 0.000 1.750 13 N CA -0.593 52.404 53.050 -0.087 0.000 0.827 13 N CB 1.071 39.509 38.487 -0.080 0.000 1.200 13 N HN 0.543 8.826 8.380 -0.161 0.000 0.494 14 G N -0.369 108.382 108.800 -0.082 0.000 3.075 14 G HA2 0.275 4.191 3.960 -0.074 0.000 0.253 14 G HA3 0.275 4.185 3.960 -0.084 0.000 0.253 14 G C -1.862 173.007 174.900 -0.052 0.000 1.353 14 G CA -1.597 43.458 45.100 -0.074 0.000 1.051 14 G HN -0.204 8.041 8.290 -0.075 0.000 0.553 15 K N -0.450 119.923 120.400 -0.046 0.000 2.681 15 K HA 0.248 4.549 4.320 -0.031 0.000 0.211 15 K C -0.622 175.959 176.600 -0.031 0.000 1.075 15 K CA 0.750 57.016 56.287 -0.034 0.000 1.141 15 K CB -1.028 31.454 32.500 -0.029 0.000 0.896 15 K HN 0.425 8.645 8.250 -0.050 0.000 0.470 16 T N -4.252 110.281 114.554 -0.036 0.000 3.388 16 T HA -0.027 4.307 4.350 -0.027 0.000 0.254 16 T C -0.564 174.120 174.700 -0.026 0.000 1.002 16 T CA -0.294 61.788 62.100 -0.032 0.000 1.164 16 T CB 1.018 69.862 68.868 -0.040 0.000 1.184 16 T HN -0.227 7.870 8.240 -0.041 0.118 0.399 17 L N 1.400 122.606 121.223 -0.029 0.000 2.388 17 L HA 0.239 4.572 4.340 -0.012 0.000 0.264 17 L C -2.020 174.835 176.870 -0.026 0.000 0.998 17 L CA -0.281 54.549 54.840 -0.017 0.000 0.817 17 L CB 3.121 45.180 42.059 0.001 0.000 1.338 17 L HN -0.417 7.789 8.230 -0.039 0.000 0.414 18 K N 3.403 123.792 120.400 -0.020 0.000 3.146 18 K HA 0.439 4.988 4.320 -0.039 -0.251 0.168 18 K C -1.155 175.433 176.600 -0.020 0.000 1.075 18 K CA -0.818 55.452 56.287 -0.028 0.000 0.843 18 K CB 0.558 33.042 32.500 -0.027 0.000 1.002 18 K HN 0.344 8.587 8.250 -0.011 0.000 0.597 19 G N 0.182 108.974 108.800 -0.014 0.000 3.105 19 G HA2 0.399 4.352 3.960 -0.012 0.000 0.277 19 G HA3 0.399 4.364 3.960 0.008 0.000 0.277 19 G C -2.666 172.225 174.900 -0.016 0.000 1.375 19 G CA -0.925 44.171 45.100 -0.007 0.000 0.962 19 G HN -0.364 7.918 8.290 -0.013 0.000 0.541 20 E N -1.983 118.208 120.200 -0.014 0.000 2.312 20 E HA 0.901 5.325 4.350 -0.057 -0.108 0.267 20 E C -1.249 175.334 176.600 -0.029 0.000 0.894 20 E CA -1.611 54.767 56.400 -0.036 0.000 0.773 20 E CB 3.560 33.236 29.700 -0.040 0.000 1.241 20 E HN -0.061 8.296 8.360 -0.005 0.000 0.432 21 T N 1.186 115.700 114.554 -0.067 0.000 2.812 21 T HA 0.427 4.762 4.350 -0.026 0.000 0.294 21 T C -2.030 172.675 174.700 0.009 0.000 1.159 21 T CA -1.143 60.916 62.100 -0.069 0.000 1.008 21 T CB 1.990 70.703 68.868 -0.258 0.000 1.289 21 T HN 0.689 8.870 8.240 -0.098 0.000 0.514 22 T N -2.057 112.553 114.554 0.093 0.000 2.841 22 T HA 0.209 4.813 4.350 0.422 0.000 0.296 22 T C -1.634 173.193 174.700 0.212 0.000 1.166 22 T CA -1.726 60.520 62.100 0.242 0.000 1.007 22 T CB 3.086 72.020 68.868 0.110 0.000 1.253 22 T HN -0.081 8.179 8.240 0.035 0.000 0.511 23 T N -0.402 114.207 114.554 0.092 0.000 2.762 23 T HA 0.350 4.628 4.350 -0.120 0.000 0.301 23 T C -2.511 172.077 174.700 -0.188 0.000 1.299 23 T CA -1.054 60.915 62.100 -0.219 0.000 1.005 23 T CB 1.542 69.946 68.868 -0.772 0.000 1.377 23 T HN 0.284 8.653 8.240 0.214 0.000 0.504 24 E N 0.659 120.739 120.200 -0.199 0.000 2.207 24 E HA 0.679 5.095 4.350 -0.088 -0.118 0.270 24 E C -1.709 174.775 176.600 -0.194 0.000 0.927 24 E CA -1.537 54.782 56.400 -0.135 0.000 0.799 24 E CB 1.718 31.367 29.700 -0.085 0.000 1.172 24 E HN 0.123 8.354 8.360 -0.215 0.000 0.404 25 A N 0.876 123.603 122.820 -0.154 0.000 2.583 25 A HA 0.402 4.611 4.320 -0.184 0.000 0.289 25 A C -2.496 175.014 177.584 -0.124 0.000 1.151 25 A CA -0.459 51.472 52.037 -0.178 0.000 0.695 25 A CB 2.649 21.497 19.000 -0.253 0.000 1.290 25 A HN 0.558 8.646 8.150 -0.104 0.000 0.419 26 V N -1.729 118.110 119.914 -0.126 0.000 2.602 26 V HA 0.335 4.605 4.120 -0.077 -0.196 0.235 26 V C -0.301 175.731 176.094 -0.105 0.000 1.087 26 V CA 0.875 63.118 62.300 -0.095 0.000 1.117 26 V CB 1.636 33.408 31.823 -0.085 0.000 0.820 26 V HN 0.313 8.415 8.190 -0.146 0.000 0.490 27 D N -3.830 116.493 120.400 -0.129 0.000 2.614 27 D HA 0.064 4.624 4.640 -0.134 0.000 0.264 27 D C 0.201 176.382 176.300 -0.198 0.000 1.092 27 D CA -2.154 51.761 54.000 -0.141 0.000 1.071 27 D CB 1.293 42.027 40.800 -0.110 0.000 1.443 27 D HN -0.934 7.356 8.370 -0.134 0.000 0.528 28 A N -0.776 121.918 122.820 -0.210 0.000 1.896 28 A HA -0.296 3.814 4.320 -0.349 0.000 0.220 28 A C 1.960 179.406 177.584 -0.231 0.000 1.206 28 A CA 3.722 55.606 52.037 -0.255 0.000 0.647 28 A CB -0.783 18.091 19.000 -0.210 0.000 0.828 28 A HN 0.421 8.463 8.150 -0.180 0.000 0.455 29 A N -2.332 120.388 122.820 -0.167 0.000 1.851 29 A HA -0.287 3.958 4.320 -0.124 0.000 0.216 29 A C 2.455 179.932 177.584 -0.180 0.000 1.195 29 A CA 3.196 55.147 52.037 -0.142 0.000 0.622 29 A CB -0.758 18.180 19.000 -0.104 0.000 0.831 29 A HN 0.139 8.199 8.150 -0.146 0.003 0.444 30 T N 1.353 115.800 114.554 -0.180 0.000 2.624 30 T HA -0.573 3.682 4.350 -0.159 0.000 0.268 30 T C 1.813 176.343 174.700 -0.284 0.000 1.041 30 T CA 5.255 67.239 62.100 -0.194 0.000 1.159 30 T CB -0.453 68.311 68.868 -0.173 0.000 0.863 30 T HN -0.344 8.120 8.240 -0.161 -0.320 0.434 31 A N 1.056 123.654 122.820 -0.369 0.000 1.859 31 A HA -0.366 3.566 4.320 -0.648 0.000 0.217 31 A C 1.435 178.666 177.584 -0.589 0.000 1.198 31 A CA 3.230 54.921 52.037 -0.576 0.000 0.629 31 A CB -0.944 17.678 19.000 -0.629 0.000 0.830 31 A HN -0.498 7.456 8.150 -0.326 0.000 0.446 32 E N -1.427 118.458 120.200 -0.524 0.000 2.086 32 E HA -0.524 3.515 4.350 -0.519 0.000 0.200 32 E C 2.157 178.621 176.600 -0.226 0.000 1.012 32 E CA 3.157 59.334 56.400 -0.371 0.000 0.812 32 E CB -0.076 29.538 29.700 -0.143 0.000 0.743 32 E HN -0.263 7.813 8.360 -0.474 0.000 0.453 33 K N -1.034 119.254 120.400 -0.187 0.000 2.009 33 K HA -0.299 3.973 4.320 -0.080 0.000 0.210 33 K C 2.391 178.952 176.600 -0.066 0.000 1.049 33 K CA 2.702 58.924 56.287 -0.108 0.000 0.929 33 K CB -0.516 31.923 32.500 -0.101 0.000 0.714 33 K HN -0.122 8.005 8.250 -0.205 0.000 0.440 34 V N -0.330 119.501 119.914 -0.138 0.000 2.295 34 V HA -0.461 3.650 4.120 -0.015 0.000 0.246 34 V C 2.101 178.244 176.094 0.082 0.000 1.049 34 V CA 4.615 66.861 62.300 -0.089 0.000 1.024 34 V CB -0.347 31.328 31.823 -0.248 0.000 0.648 34 V HN -0.296 7.761 8.190 -0.222 0.000 0.447 35 F N -0.899 119.060 119.950 0.014 0.000 2.091 35 F HA -0.462 4.206 4.527 0.235 0.000 0.299 35 F C 2.166 178.226 175.800 0.434 0.000 1.103 35 F CA 2.626 60.749 58.000 0.206 0.000 1.228 35 F CB -1.192 37.871 39.000 0.105 0.000 0.984 35 F HN -0.079 8.087 8.300 -0.224 0.000 0.477 36 K N -1.202 119.410 120.400 0.354 0.000 2.009 36 K HA -0.542 4.235 4.320 0.761 0.000 0.210 36 K C 2.262 179.099 176.600 0.395 0.000 1.049 36 K CA 4.084 60.597 56.287 0.378 0.000 0.929 36 K CB -0.438 32.099 32.500 0.062 0.000 0.714 36 K HN 0.329 8.541 8.250 0.117 0.109 0.440 37 Q N -1.002 118.951 119.800 0.256 0.000 2.062 37 Q HA -0.371 4.066 4.340 0.162 0.000 0.209 37 Q C 2.061 178.215 176.000 0.257 0.000 0.996 37 Q CA 2.926 58.852 55.803 0.205 0.000 0.859 37 Q CB -0.646 28.179 28.738 0.144 0.000 0.920 37 Q HN -0.283 8.099 8.270 0.186 0.000 0.415 38 Y N 0.273 120.702 120.300 0.215 0.000 2.070 38 Y HA -0.548 4.091 4.550 0.148 0.000 0.280 38 Y C 1.392 177.411 175.900 0.199 0.000 1.148 38 Y CA 3.549 61.773 58.100 0.207 0.000 1.125 38 Y CB -0.243 38.381 38.460 0.272 0.000 0.975 38 Y HN -0.333 8.222 8.280 0.458 0.000 0.492 39 A N -2.851 120.281 122.820 0.520 0.000 1.948 39 A HA -0.529 3.890 4.320 0.164 0.000 0.220 39 A C 1.861 179.523 177.584 0.129 0.000 1.177 39 A CA 3.196 55.403 52.037 0.284 0.000 0.636 39 A CB -0.937 18.287 19.000 0.373 0.000 0.815 39 A HN 0.335 8.942 8.150 0.761 0.000 0.449 40 N N -1.378 117.439 118.700 0.195 0.000 2.039 40 N HA -0.346 4.459 4.740 0.109 0.000 0.193 40 N C 1.514 177.041 175.510 0.028 0.000 1.044 40 N CA 3.019 56.139 53.050 0.116 0.000 0.847 40 N CB 0.149 38.717 38.487 0.135 0.000 1.030 40 N HN 0.125 8.669 8.380 0.296 0.013 0.422 41 D N -1.135 119.265 120.400 0.001 0.000 2.160 41 D HA -0.398 4.223 4.640 -0.031 0.000 0.189 41 D C 1.884 178.120 176.300 -0.106 0.000 1.003 41 D CA 2.828 56.790 54.000 -0.063 0.000 0.846 41 D CB 0.281 41.014 40.800 -0.110 0.000 0.949 41 D HN -0.289 8.106 8.370 0.041 0.000 0.446 42 N N -1.818 116.773 118.700 -0.182 0.000 2.018 42 N HA -0.283 4.346 4.740 -0.186 0.000 0.196 42 N C 1.283 176.740 175.510 -0.089 0.000 1.043 42 N CA 1.384 54.329 53.050 -0.175 0.000 0.856 42 N CB 1.224 39.581 38.487 -0.217 0.000 1.042 42 N HN -0.240 7.999 8.380 -0.234 0.000 0.423 43 G N -1.700 107.063 108.800 -0.061 0.000 2.245 43 G HA2 -0.194 3.822 3.960 -0.018 0.000 0.116 43 G HA3 -0.194 3.744 3.960 -0.037 0.000 0.116 43 G C -1.533 173.341 174.900 -0.044 0.000 1.054 43 G CA -0.403 44.675 45.100 -0.037 0.000 0.728 43 G HN 0.055 8.312 8.290 -0.056 0.000 0.483 44 V N -4.601 115.276 119.914 -0.061 0.000 3.102 44 V HA 0.476 4.545 4.120 -0.085 0.000 0.312 44 V C -2.541 173.476 176.094 -0.129 0.000 1.135 44 V CA -2.787 59.447 62.300 -0.109 0.000 1.022 44 V CB 2.783 34.505 31.823 -0.168 0.000 1.056 44 V HN -0.324 7.836 8.190 -0.050 0.000 0.436 45 D N -0.925 119.381 120.400 -0.157 0.000 3.518 45 D HA -0.040 4.405 4.640 -0.324 0.000 0.118 45 D C -2.089 174.219 176.300 0.014 0.000 0.805 45 D CA 0.392 54.337 54.000 -0.092 0.000 2.062 45 D CB -1.559 39.341 40.800 0.167 0.000 0.478 45 D HN -0.076 8.676 8.370 -0.146 -0.470 0.921 46 G N -0.206 108.579 108.800 -0.025 0.000 2.853 46 G HA2 -0.039 3.938 3.960 0.029 0.000 0.202 46 G HA3 -0.039 3.912 3.960 -0.014 0.000 0.202 46 G C -1.059 173.868 174.900 0.044 0.000 1.118 46 G CA 0.488 45.595 45.100 0.011 0.000 0.831 46 G HN -0.160 8.190 8.290 -0.099 -0.120 0.613 47 E N 2.804 123.021 120.200 0.028 0.000 2.255 47 E HA 0.291 4.689 4.350 0.080 0.000 0.245 47 E C -2.575 174.103 176.600 0.131 0.000 0.909 47 E CA -2.074 54.361 56.400 0.058 0.000 0.747 47 E CB 0.496 30.200 29.700 0.006 0.000 1.215 47 E HN 0.128 8.472 8.360 -0.026 0.000 0.424 48 W N 8.744 130.030 121.300 -0.023 0.000 2.363 48 W HA 0.400 5.166 4.660 -0.033 -0.126 0.314 48 W C -1.328 175.143 176.519 -0.080 0.000 0.994 48 W CA -1.378 55.954 57.345 -0.021 0.000 1.449 48 W CB 1.270 30.758 29.460 0.047 0.000 1.248 48 W HN 0.458 8.808 8.180 0.283 0.000 0.409 49 T N 2.946 117.631 114.554 0.218 0.000 2.589 49 T HA 0.317 4.490 4.350 -0.295 0.000 0.261 49 T C -2.554 171.570 174.700 -0.960 0.000 0.936 49 T CA -1.517 60.427 62.100 -0.260 0.000 1.202 49 T CB 2.357 71.177 68.868 -0.080 0.000 1.576 49 T HN 0.468 8.927 8.240 0.314 -0.031 0.464 50 Y N 2.317 122.156 120.300 -0.768 0.000 2.496 50 Y HA 0.095 4.080 4.550 -0.943 0.000 0.331 50 Y C -2.260 173.553 175.900 -0.144 0.000 1.140 50 Y CA -1.352 56.418 58.100 -0.550 0.000 1.166 50 Y CB 2.582 40.968 38.460 -0.125 0.000 1.249 50 Y HN 0.062 8.231 8.280 -0.186 0.000 0.479 51 D N 2.417 122.460 120.400 -0.596 0.000 2.629 51 D HA 0.212 4.531 4.640 -0.536 0.000 0.250 51 D C -1.286 174.588 176.300 -0.711 0.000 1.126 51 D CA -1.288 52.378 54.000 -0.558 0.000 0.852 51 D CB 3.367 44.056 40.800 -0.183 0.000 1.335 51 D HN 0.235 8.544 8.370 -0.101 0.000 0.518 52 D N 2.672 122.709 120.400 -0.605 0.000 2.501 52 D HA 0.087 4.674 4.640 -0.088 0.000 0.226 52 D C -0.976 175.267 176.300 -0.095 0.000 1.198 52 D CA -0.725 53.123 54.000 -0.252 0.000 0.830 52 D CB -0.923 39.786 40.800 -0.152 0.000 1.014 52 D HN 0.286 8.348 8.370 -0.514 0.000 0.496 53 A N -0.166 122.587 122.820 -0.111 0.000 3.218 53 A HA 0.318 4.614 4.320 -0.040 0.000 0.321 53 A C -1.219 176.337 177.584 -0.047 0.000 1.012 53 A CA -0.131 51.868 52.037 -0.063 0.000 0.948 53 A CB -0.022 18.934 19.000 -0.073 0.000 1.050 53 A HN -0.446 7.860 8.150 -0.162 -0.253 0.492 54 T N -1.016 113.523 114.554 -0.026 0.000 4.982 54 T HA -0.153 4.192 4.350 -0.009 0.000 0.298 54 T C -1.288 173.395 174.700 -0.029 0.000 1.471 54 T CA 0.379 62.465 62.100 -0.022 0.000 2.777 54 T CB -1.179 67.668 68.868 -0.036 0.000 1.605 54 T HN -0.337 7.829 8.240 -0.011 0.068 1.073 55 K N -0.872 119.544 120.400 0.028 0.000 3.834 55 K HA -0.479 4.024 4.320 0.306 0.000 0.276 55 K C -1.602 174.858 176.600 -0.233 0.000 0.850 55 K CA 1.246 57.577 56.287 0.074 0.000 0.704 55 K CB -1.090 31.450 32.500 0.065 0.000 1.644 55 K HN 0.116 8.397 8.250 0.053 0.000 0.440 56 T N -0.952 113.575 114.554 -0.045 0.000 2.858 56 T HA 0.514 4.767 4.350 -0.377 -0.129 0.285 56 T C -1.663 173.298 174.700 0.436 0.000 1.052 56 T CA -0.963 61.099 62.100 -0.062 0.000 1.009 56 T CB 3.409 72.243 68.868 -0.058 0.000 1.241 56 T HN -0.714 7.725 8.240 0.065 -0.160 0.542 57 F N -0.016 120.060 119.950 0.210 0.000 2.579 57 F HA 0.146 4.916 4.527 0.406 0.000 0.324 57 F C -2.581 173.297 175.800 0.130 0.000 1.058 57 F CA -0.506 57.678 58.000 0.306 0.000 0.944 57 F CB 4.633 43.824 39.000 0.318 0.000 1.245 57 F HN 0.294 8.662 8.300 0.248 0.081 0.477 58 T N 4.151 118.726 114.554 0.035 0.000 2.956 58 T HA 0.628 5.186 4.350 -0.028 -0.225 0.312 58 T C -2.222 172.476 174.700 -0.003 0.000 1.151 58 T CA -0.341 61.762 62.100 0.006 0.000 1.024 58 T CB 3.433 72.259 68.868 -0.071 0.000 1.140 58 T HN 0.810 8.765 8.240 -0.282 0.116 0.473 59 V N 6.537 126.257 119.914 -0.323 0.000 2.357 59 V HA 0.829 4.888 4.120 -0.445 -0.206 0.281 59 V C -2.259 173.623 176.094 -0.352 0.000 1.015 59 V CA -2.393 59.517 62.300 -0.649 0.000 0.827 59 V CB 1.749 32.625 31.823 -1.577 0.000 1.018 59 V HN 0.312 8.333 8.190 -0.281 0.000 0.432 60 T N 10.646 125.074 114.554 -0.211 0.000 2.949 60 T HA 0.438 4.868 4.350 -0.141 -0.164 0.287 60 T C -1.357 173.274 174.700 -0.116 0.000 1.034 60 T CA -0.803 61.215 62.100 -0.136 0.000 1.018 60 T CB 2.921 71.737 68.868 -0.086 0.000 1.135 60 T HN 1.108 9.249 8.240 -0.164 0.000 0.532 61 E N 2.422 122.571 120.200 -0.086 0.000 2.989 61 E HA 0.243 4.555 4.350 -0.063 0.000 0.224 61 E C -1.574 175.002 176.600 -0.039 0.000 1.175 61 E CA -1.632 54.730 56.400 -0.063 0.000 1.300 61 E CB -0.542 29.120 29.700 -0.063 0.000 1.422 61 E HN -0.009 8.303 8.360 -0.080 0.000 0.439 62 K N 1.880 122.261 120.400 -0.031 0.000 2.606 62 K HA 0.332 4.641 4.320 -0.019 0.000 0.196 62 K C -2.398 174.198 176.600 -0.006 0.000 1.048 62 K CA -3.030 53.245 56.287 -0.019 0.000 1.017 62 K CB 0.651 33.138 32.500 -0.021 0.000 1.413 62 K HN -0.491 7.681 8.250 -0.034 0.058 0.568 63 P HA 0.190 4.618 4.420 0.014 0.000 0.281 63 P C -1.436 175.867 177.300 0.006 0.000 1.264 63 P CA -0.516 62.588 63.100 0.007 0.000 0.824 63 P CB 0.956 32.661 31.700 0.008 0.000 1.092 64 E N 0.000 120.206 120.200 0.010 0.000 2.725 64 E HA 0.000 4.353 4.350 0.005 0.000 0.291 64 E CA 0.000 56.405 56.400 0.008 0.000 0.976 64 E CB 0.000 29.706 29.700 0.009 0.000 0.812 64 E HN 0.000 8.369 8.360 0.014 0.000 0.440