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 2igh_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTPAVTTYKL VINGKTLKGE TTTKAVDAET AEKAFKQYAN DNGVDGVWTY DATA SEQUENCE DDATKTFTVT E 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 4.174 4.340 -0.277 0.000 0.249 1 L C 0.000 176.793 176.870 -0.129 0.000 1.165 1 L CA 0.000 54.714 54.840 -0.210 0.000 0.813 1 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 2 T N 3.099 117.575 114.554 -0.130 0.000 2.864 2 T HA 0.444 4.837 4.350 0.071 0.000 0.310 2 T C -0.819 173.877 174.700 -0.007 0.000 1.040 2 T CA -2.184 59.900 62.100 -0.027 0.000 0.977 2 T CB 0.436 69.264 68.868 -0.066 0.000 0.976 2 T HN 0.126 8.271 8.240 -0.157 0.000 0.459 3 P HA -0.247 4.181 4.420 0.013 0.000 0.209 3 P C -0.795 176.508 177.300 0.005 0.000 1.167 3 P CA 1.985 65.097 63.100 0.020 0.000 0.941 3 P CB 0.382 32.104 31.700 0.037 0.000 0.787 4 A N -4.977 117.850 122.820 0.012 0.000 2.522 4 A HA 0.220 4.536 4.320 -0.007 0.000 0.204 4 A C -1.881 175.704 177.584 0.001 0.000 1.826 4 A CA -0.406 51.633 52.037 0.002 0.000 1.652 4 A CB 1.576 20.580 19.000 0.006 0.000 1.452 4 A HN -0.420 7.744 8.150 0.024 0.000 0.477 5 V N 2.065 121.983 119.914 0.007 0.000 2.217 5 V HA 0.706 5.025 4.120 -0.001 -0.199 0.264 5 V C -1.295 174.813 176.094 0.023 0.000 1.107 5 V CA -1.347 60.957 62.300 0.007 0.000 0.913 5 V CB -1.357 30.466 31.823 0.001 0.000 1.153 5 V HN -0.049 8.146 8.190 0.009 0.000 0.469 6 T N 8.916 123.493 114.554 0.038 0.000 2.858 6 T HA 0.366 4.749 4.350 0.055 0.000 0.285 6 T C -2.308 172.447 174.700 0.092 0.000 1.052 6 T CA -1.173 60.967 62.100 0.066 0.000 1.009 6 T CB 2.349 71.267 68.868 0.084 0.000 1.241 6 T HN -0.295 7.965 8.240 0.033 0.000 0.542 7 T N 0.738 115.363 114.554 0.119 0.000 2.902 7 T HA 0.327 4.875 4.350 0.141 -0.113 0.283 7 T C -1.334 173.529 174.700 0.271 0.000 1.009 7 T CA -1.029 61.165 62.100 0.157 0.000 1.051 7 T CB 1.404 70.341 68.868 0.114 0.000 0.999 7 T HN -0.022 8.282 8.240 0.106 0.000 0.474 8 Y N 6.156 126.564 120.300 0.179 0.000 2.633 8 Y HA 0.132 4.813 4.550 0.217 0.000 0.339 8 Y C -2.373 173.750 175.900 0.372 0.000 1.045 8 Y CA -1.243 57.023 58.100 0.277 0.000 1.098 8 Y CB 4.501 43.178 38.460 0.361 0.000 1.296 8 Y HN 0.854 9.346 8.280 0.353 0.000 0.494 9 K N 0.258 120.609 120.400 -0.080 0.000 2.259 9 K HA 0.374 4.817 4.320 0.206 0.000 0.249 9 K C -2.215 174.339 176.600 -0.076 0.000 0.942 9 K CA -1.262 55.031 56.287 0.010 0.000 0.816 9 K CB 3.380 35.810 32.500 -0.116 0.000 1.155 9 K HN 0.348 8.043 8.250 -0.925 0.000 0.428 10 L N 2.523 123.623 121.223 -0.205 0.000 2.436 10 L HA 0.711 5.253 4.340 -0.140 -0.286 0.268 10 L C -3.011 173.772 176.870 -0.146 0.000 0.974 10 L CA -1.467 53.148 54.840 -0.375 0.000 0.826 10 L CB 4.072 45.219 42.059 -1.520 0.000 1.291 10 L HN 0.740 8.928 8.230 -0.070 0.000 0.406 11 V N 2.080 121.956 119.914 -0.063 0.000 2.581 11 V HA 0.834 5.072 4.120 -0.045 -0.144 0.303 11 V C -1.606 174.448 176.094 -0.067 0.000 1.041 11 V CA -2.693 59.578 62.300 -0.048 0.000 0.907 11 V CB 2.636 34.437 31.823 -0.037 0.000 0.994 11 V HN 0.816 8.997 8.190 -0.015 0.000 0.442 12 I N 2.258 122.782 120.570 -0.076 0.000 2.404 12 I HA 0.229 4.284 4.170 -0.191 0.000 0.293 12 I C -1.453 174.607 176.117 -0.095 0.000 0.992 12 I CA -1.981 59.246 61.300 -0.121 0.000 1.149 12 I CB 0.709 38.649 38.000 -0.099 0.000 1.315 12 I HN 0.686 8.863 8.210 -0.055 0.000 0.446 13 N N 6.882 125.516 118.700 -0.110 0.000 2.714 13 N HA 0.055 4.758 4.740 -0.061 0.000 0.298 13 N C 0.696 176.160 175.510 -0.078 0.000 1.298 13 N CA -1.423 51.580 53.050 -0.078 0.000 1.007 13 N CB 0.799 39.243 38.487 -0.071 0.000 1.318 13 N HN -0.166 8.124 8.380 -0.150 0.000 0.516 14 G N 1.576 110.330 108.800 -0.078 0.000 3.889 14 G HA2 -0.410 3.503 3.960 -0.079 0.000 0.260 14 G HA3 -0.410 3.520 3.960 -0.051 0.000 0.260 14 G C -0.648 174.218 174.900 -0.056 0.000 0.899 14 G CA 2.239 47.300 45.100 -0.066 0.000 0.756 14 G HN 0.301 8.422 8.290 -0.078 0.122 1.407 15 K N -2.026 118.349 120.400 -0.041 0.000 2.763 15 K HA 0.208 4.507 4.320 -0.036 0.000 0.207 15 K C 0.638 177.221 176.600 -0.028 0.000 1.532 15 K CA 0.438 56.705 56.287 -0.033 0.000 1.059 15 K CB 1.069 33.554 32.500 -0.026 0.000 1.854 15 K HN -0.299 7.928 8.250 -0.038 0.000 0.497 16 T N -0.202 114.337 114.554 -0.025 0.000 3.019 16 T HA 0.099 4.436 4.350 -0.021 0.000 0.247 16 T C -1.000 173.687 174.700 -0.022 0.000 0.992 16 T CA 0.389 62.476 62.100 -0.021 0.000 1.036 16 T CB 0.773 69.631 68.868 -0.017 0.000 1.063 16 T HN -0.135 8.090 8.240 -0.025 0.000 0.476 17 L N 1.664 122.873 121.223 -0.023 0.000 2.334 17 L HA 0.436 4.763 4.340 -0.021 0.000 0.270 17 L C -2.142 174.711 176.870 -0.029 0.000 1.018 17 L CA -0.856 53.970 54.840 -0.023 0.000 0.811 17 L CB 2.105 44.153 42.059 -0.019 0.000 1.271 17 L HN -0.657 7.559 8.230 -0.024 0.000 0.443 18 K N 1.632 122.015 120.400 -0.028 0.000 2.378 18 K HA 0.803 5.275 4.320 -0.040 -0.176 0.252 18 K C -1.205 175.379 176.600 -0.027 0.000 0.931 18 K CA -1.510 54.757 56.287 -0.033 0.000 0.794 18 K CB 2.193 34.673 32.500 -0.033 0.000 1.181 18 K HN 0.054 8.290 8.250 -0.024 0.000 0.425 19 G N 3.238 112.021 108.800 -0.028 0.000 2.605 19 G HA2 0.279 4.229 3.960 -0.017 0.000 0.296 19 G HA3 0.279 4.229 3.960 -0.016 0.000 0.296 19 G C -3.216 171.673 174.900 -0.019 0.000 1.304 19 G CA -0.263 44.826 45.100 -0.019 0.000 0.941 19 G HN 0.182 8.451 8.290 -0.036 0.000 0.475 20 E N 1.104 121.298 120.200 -0.009 0.000 2.266 20 E HA 0.741 5.220 4.350 -0.014 -0.137 0.268 20 E C -1.021 175.590 176.600 0.019 0.000 0.879 20 E CA -1.806 54.591 56.400 -0.005 0.000 0.762 20 E CB 3.032 32.726 29.700 -0.009 0.000 1.199 20 E HN 0.118 8.475 8.360 -0.006 0.000 0.422 21 T N 2.540 117.118 114.554 0.041 0.000 2.883 21 T HA 0.472 4.867 4.350 0.075 0.000 0.296 21 T C -1.818 172.994 174.700 0.186 0.000 1.117 21 T CA -1.768 60.392 62.100 0.100 0.000 1.006 21 T CB 2.663 71.605 68.868 0.124 0.000 1.191 21 T HN 0.859 9.110 8.240 0.019 0.000 0.508 22 T N -2.575 112.133 114.554 0.256 0.000 2.883 22 T HA 0.420 5.159 4.350 0.560 -0.053 0.296 22 T C -1.169 173.757 174.700 0.376 0.000 1.117 22 T CA -1.576 60.756 62.100 0.387 0.000 1.006 22 T CB 3.294 72.288 68.868 0.209 0.000 1.191 22 T HN -0.057 8.292 8.240 0.182 0.000 0.508 23 T N 0.480 115.228 114.554 0.323 0.000 2.762 23 T HA 0.232 4.594 4.350 0.020 0.000 0.301 23 T C -2.374 172.322 174.700 -0.007 0.000 1.299 23 T CA -1.294 60.790 62.100 -0.025 0.000 1.005 23 T CB 2.444 70.992 68.868 -0.534 0.000 1.377 23 T HN 0.481 9.030 8.240 0.515 0.000 0.504 24 K N 1.533 121.899 120.400 -0.055 0.000 2.208 24 K HA 0.582 5.042 4.320 0.044 -0.113 0.247 24 K C -0.951 175.604 176.600 -0.075 0.000 0.953 24 K CA -1.091 55.187 56.287 -0.015 0.000 0.837 24 K CB 2.249 34.748 32.500 -0.002 0.000 1.131 24 K HN 0.357 8.560 8.250 -0.078 0.000 0.431 25 A N 1.530 124.325 122.820 -0.041 0.000 2.567 25 A HA 0.438 4.694 4.320 -0.107 0.000 0.289 25 A C -2.850 174.703 177.584 -0.052 0.000 1.177 25 A CA -0.443 51.545 52.037 -0.081 0.000 0.694 25 A CB 2.353 21.282 19.000 -0.117 0.000 1.292 25 A HN 0.369 8.523 8.150 0.007 0.000 0.425 26 V N -1.871 118.002 119.914 -0.069 0.000 2.721 26 V HA 0.326 4.631 4.120 -0.036 -0.206 0.236 26 V C -0.727 175.331 176.094 -0.061 0.000 1.116 26 V CA 0.687 62.956 62.300 -0.052 0.000 1.148 26 V CB 2.179 33.969 31.823 -0.055 0.000 0.886 26 V HN 0.194 8.329 8.190 -0.091 0.000 0.490 27 D N -2.840 117.510 120.400 -0.083 0.000 2.450 27 D HA 0.134 4.721 4.640 -0.088 0.000 0.238 27 D C 0.493 176.712 176.300 -0.134 0.000 1.020 27 D CA -2.312 51.630 54.000 -0.096 0.000 1.010 27 D CB 2.595 43.344 40.800 -0.084 0.000 1.342 27 D HN -0.901 7.415 8.370 -0.091 0.000 0.530 28 A N 1.538 124.261 122.820 -0.163 0.000 1.892 28 A HA -0.317 3.850 4.320 -0.255 0.000 0.218 28 A C 1.899 179.405 177.584 -0.129 0.000 1.188 28 A CA 3.344 55.259 52.037 -0.204 0.000 0.631 28 A CB -0.172 18.657 19.000 -0.284 0.000 0.822 28 A HN 0.612 8.671 8.150 -0.152 0.000 0.447 29 E N -2.783 117.344 120.200 -0.122 0.000 2.049 29 E HA -0.373 3.923 4.350 -0.090 0.000 0.198 29 E C 2.454 178.964 176.600 -0.150 0.000 1.007 29 E CA 3.172 59.506 56.400 -0.111 0.000 0.809 29 E CB -0.888 28.754 29.700 -0.096 0.000 0.749 29 E HN -0.130 8.456 8.360 -0.124 -0.300 0.450 30 T N 1.933 116.398 114.554 -0.149 0.000 2.624 30 T HA -0.422 3.826 4.350 -0.170 0.000 0.268 30 T C 1.594 176.144 174.700 -0.249 0.000 1.041 30 T CA 4.808 66.803 62.100 -0.174 0.000 1.159 30 T CB -0.581 68.203 68.868 -0.141 0.000 0.863 30 T HN -0.209 7.954 8.240 -0.128 0.000 0.434 31 A N 0.976 123.650 122.820 -0.243 0.000 1.859 31 A HA -0.397 3.670 4.320 -0.421 0.000 0.217 31 A C 1.445 178.738 177.584 -0.486 0.000 1.198 31 A CA 3.291 55.130 52.037 -0.329 0.000 0.629 31 A CB -0.958 17.947 19.000 -0.159 0.000 0.830 31 A HN -0.349 7.686 8.150 -0.192 0.000 0.446 32 E N -1.382 118.522 120.200 -0.493 0.000 2.049 32 E HA -0.454 3.067 4.350 -1.381 0.000 0.198 32 E C 2.417 178.671 176.600 -0.577 0.000 1.007 32 E CA 3.366 59.332 56.400 -0.724 0.000 0.809 32 E CB -0.106 29.439 29.700 -0.257 0.000 0.749 32 E HN -0.267 7.926 8.360 -0.278 0.000 0.450 33 K N -1.936 118.226 120.400 -0.398 0.000 2.020 33 K HA -0.359 3.760 4.320 -0.335 0.000 0.212 33 K C 2.378 178.717 176.600 -0.435 0.000 1.050 33 K CA 2.701 58.778 56.287 -0.351 0.000 0.929 33 K CB -0.657 31.691 32.500 -0.253 0.000 0.714 33 K HN -0.161 7.896 8.250 -0.322 0.000 0.443 34 A N -0.633 121.891 122.820 -0.495 0.000 1.865 34 A HA -0.226 3.670 4.320 -0.707 0.000 0.217 34 A C 2.363 179.410 177.584 -0.895 0.000 1.191 34 A CA 3.103 54.724 52.037 -0.694 0.000 0.623 34 A CB -0.803 17.850 19.000 -0.579 0.000 0.826 34 A HN -0.190 7.693 8.150 -0.446 0.000 0.444 35 F N -2.116 117.547 119.950 -0.478 0.000 2.095 35 F HA -0.403 4.248 4.527 0.206 0.000 0.298 35 F C 1.925 177.653 175.800 -0.121 0.000 1.104 35 F CA 2.956 60.844 58.000 -0.186 0.000 1.232 35 F CB -0.640 38.178 39.000 -0.303 0.000 0.987 35 F HN -0.035 7.890 8.300 -0.626 0.000 0.475 36 K N -0.216 119.992 120.400 -0.320 0.000 1.991 36 K HA -0.585 3.861 4.320 0.209 0.000 0.212 36 K C 1.928 178.543 176.600 0.025 0.000 1.049 36 K CA 3.959 60.129 56.287 -0.195 0.000 0.932 36 K CB -0.139 32.065 32.500 -0.493 0.000 0.717 36 K HN 0.388 8.196 8.250 -0.557 0.107 0.441 37 Q N -1.214 118.462 119.800 -0.206 0.000 2.047 37 Q HA -0.396 3.897 4.340 -0.077 0.000 0.211 37 Q C 2.414 178.414 176.000 0.000 0.000 1.005 37 Q CA 3.118 58.818 55.803 -0.173 0.000 0.866 37 Q CB -0.604 27.912 28.738 -0.370 0.000 0.938 37 Q HN -0.117 7.949 8.270 -0.340 0.000 0.414 38 Y N -1.776 118.600 120.300 0.127 0.000 2.053 38 Y HA -0.451 4.159 4.550 0.099 0.000 0.277 38 Y C 2.258 178.264 175.900 0.177 0.000 1.159 38 Y CA 1.749 59.937 58.100 0.147 0.000 1.125 38 Y CB -1.195 37.374 38.460 0.181 0.000 0.969 38 Y HN -0.563 7.323 8.280 -0.657 0.000 0.492 39 A N -3.100 119.980 122.820 0.434 0.000 1.933 39 A HA -0.450 3.990 4.320 0.201 0.000 0.218 39 A C 1.587 179.301 177.584 0.217 0.000 1.175 39 A CA 2.899 55.114 52.037 0.298 0.000 0.628 39 A CB -0.556 18.640 19.000 0.326 0.000 0.814 39 A HN 0.059 8.536 8.150 0.546 0.000 0.444 40 N N -1.817 117.040 118.700 0.261 0.000 2.058 40 N HA -0.396 4.444 4.740 0.167 0.000 0.191 40 N C 1.737 177.318 175.510 0.119 0.000 1.037 40 N CA 3.227 56.383 53.050 0.176 0.000 0.848 40 N CB 0.179 38.758 38.487 0.154 0.000 1.021 40 N HN 0.157 8.729 8.380 0.320 0.000 0.422 41 D N -1.042 119.431 120.400 0.122 0.000 2.154 41 D HA -0.299 4.387 4.640 0.077 0.000 0.190 41 D C 1.915 178.265 176.300 0.083 0.000 1.003 41 D CA 3.034 57.093 54.000 0.098 0.000 0.849 41 D CB 0.113 40.987 40.800 0.123 0.000 0.942 41 D HN -0.304 8.150 8.370 0.139 0.000 0.446 42 N N -1.742 117.015 118.700 0.095 0.000 2.025 42 N HA -0.149 4.625 4.740 0.056 0.000 0.194 42 N C 0.916 176.453 175.510 0.045 0.000 1.044 42 N CA 0.939 54.028 53.050 0.065 0.000 0.851 42 N CB 0.996 39.523 38.487 0.067 0.000 1.036 42 N HN -0.492 7.969 8.380 0.128 -0.005 0.422 43 G N -2.732 106.095 108.800 0.046 0.000 2.321 43 G HA2 -0.244 3.803 3.960 0.041 0.000 0.177 43 G HA3 -0.244 3.729 3.960 0.023 0.000 0.177 43 G C -1.094 173.808 174.900 0.003 0.000 1.072 43 G CA -0.415 44.702 45.100 0.029 0.000 0.768 43 G HN -0.026 8.302 8.290 0.062 0.000 0.481 44 V N 0.347 120.254 119.914 -0.012 0.000 2.315 44 V HA 0.099 4.283 4.120 -0.072 -0.107 0.265 44 V C -1.677 174.339 176.094 -0.131 0.000 1.019 44 V CA -0.377 61.870 62.300 -0.088 0.000 0.824 44 V CB 0.306 32.043 31.823 -0.143 0.000 1.072 44 V HN -0.288 7.912 8.190 0.017 0.000 0.448 45 D N 5.690 126.063 120.400 -0.045 0.000 2.375 45 D HA 0.117 4.721 4.640 -0.059 0.000 0.259 45 D C -1.712 174.612 176.300 0.040 0.000 1.235 45 D CA -0.547 53.469 54.000 0.026 0.000 0.924 45 D CB 0.945 41.834 40.800 0.149 0.000 1.143 45 D HN -0.453 7.965 8.370 -0.019 -0.060 0.529 46 G N 2.311 111.116 108.800 0.009 0.000 2.485 46 G HA2 0.223 4.211 3.960 0.047 0.000 0.192 46 G HA3 0.223 4.185 3.960 0.003 0.000 0.192 46 G C -0.923 174.025 174.900 0.080 0.000 1.368 46 G CA 0.470 45.591 45.100 0.034 0.000 0.685 46 G HN -0.252 8.056 8.290 -0.067 -0.058 0.608 47 V N 2.677 122.632 119.914 0.067 0.000 2.284 47 V HA 0.268 4.473 4.120 0.143 0.000 0.274 47 V C -2.269 173.950 176.094 0.208 0.000 1.023 47 V CA -0.329 62.042 62.300 0.118 0.000 0.808 47 V CB 0.665 32.524 31.823 0.060 0.000 1.035 47 V HN 0.296 8.388 8.190 0.006 0.101 0.445 48 W N 10.149 131.505 121.300 0.094 0.000 2.363 48 W HA 0.373 5.249 4.660 0.160 -0.119 0.314 48 W C -1.234 175.421 176.519 0.227 0.000 0.994 48 W CA -1.391 56.047 57.345 0.156 0.000 1.449 48 W CB 1.807 31.346 29.460 0.132 0.000 1.248 48 W HN 0.520 8.922 8.180 0.370 0.000 0.409 49 T N 4.776 119.736 114.554 0.676 0.000 2.626 49 T HA 0.330 4.938 4.350 0.429 0.000 0.299 49 T C -2.283 172.410 174.700 -0.011 0.000 1.181 49 T CA -1.671 60.645 62.100 0.359 0.000 1.053 49 T CB 2.292 71.268 68.868 0.179 0.000 1.566 49 T HN 0.499 9.173 8.240 0.724 0.000 0.486 50 Y N 1.309 121.214 120.300 -0.658 0.000 2.631 50 Y HA 0.197 4.116 4.550 -1.052 0.000 0.328 50 Y C -2.712 172.996 175.900 -0.320 0.000 1.118 50 Y CA -1.666 55.865 58.100 -0.949 0.000 1.206 50 Y CB 2.381 39.971 38.460 -1.451 0.000 1.337 50 Y HN 0.183 8.441 8.280 -0.037 0.000 0.515 51 D N -0.971 119.030 120.400 -0.664 0.000 2.350 51 D HA 0.163 4.448 4.640 -0.591 0.000 0.245 51 D C -1.100 174.840 176.300 -0.600 0.000 1.036 51 D CA -1.333 52.325 54.000 -0.571 0.000 0.848 51 D CB 3.453 44.125 40.800 -0.213 0.000 1.307 51 D HN 0.151 8.349 8.370 -0.286 0.000 0.469 52 D N 4.216 124.326 120.400 -0.484 0.000 2.535 52 D HA 0.072 4.703 4.640 -0.016 0.000 0.229 52 D C -1.621 174.626 176.300 -0.088 0.000 1.238 52 D CA -0.594 53.292 54.000 -0.190 0.000 0.824 52 D CB 0.452 41.148 40.800 -0.173 0.000 1.045 52 D HN 0.263 8.368 8.370 -0.442 0.000 0.500 53 A N -0.741 122.015 122.820 -0.108 0.000 3.201 53 A HA 0.219 4.512 4.320 -0.044 0.000 0.312 53 A C -1.219 176.333 177.584 -0.052 0.000 1.011 53 A CA 0.202 52.199 52.037 -0.066 0.000 0.987 53 A CB -0.554 18.400 19.000 -0.076 0.000 1.060 53 A HN -0.070 8.302 8.150 -0.154 -0.315 0.505 54 T N 0.422 114.956 114.554 -0.034 0.000 4.620 54 T HA -0.140 4.200 4.350 -0.016 0.000 0.329 54 T C -0.885 173.787 174.700 -0.046 0.000 0.830 54 T CA 0.058 62.139 62.100 -0.032 0.000 2.079 54 T CB -0.727 68.116 68.868 -0.042 0.000 1.902 54 T HN -0.571 7.581 8.240 -0.020 0.076 1.028 55 K N -1.681 118.724 120.400 0.009 0.000 4.146 55 K HA -0.447 4.171 4.320 0.265 -0.139 0.271 55 K C -1.129 175.287 176.600 -0.307 0.000 0.745 55 K CA 1.128 57.458 56.287 0.072 0.000 0.571 55 K CB -2.659 29.935 32.500 0.158 0.000 1.967 55 K HN 0.279 8.551 8.250 0.036 0.000 0.415 56 T N -0.099 114.366 114.554 -0.147 0.000 2.927 56 T HA 0.522 4.695 4.350 -0.525 -0.138 0.286 56 T C -1.670 173.154 174.700 0.207 0.000 1.040 56 T CA -0.430 61.554 62.100 -0.194 0.000 1.010 56 T CB 3.671 72.475 68.868 -0.106 0.000 1.177 56 T HN -0.776 7.595 8.240 -0.029 -0.149 0.546 57 F N 0.089 120.123 119.950 0.141 0.000 2.579 57 F HA 0.156 4.931 4.527 0.413 0.000 0.324 57 F C -2.708 173.179 175.800 0.145 0.000 1.058 57 F CA -0.243 57.924 58.000 0.279 0.000 0.944 57 F CB 4.580 43.732 39.000 0.254 0.000 1.245 57 F HN 0.399 8.705 8.300 0.162 0.091 0.477 58 T N 3.514 118.382 114.554 0.523 0.000 2.932 58 T HA 0.745 5.431 4.350 0.180 -0.229 0.318 58 T C -2.531 172.326 174.700 0.262 0.000 1.265 58 T CA -1.046 61.225 62.100 0.286 0.000 1.036 58 T CB 2.985 71.903 68.868 0.084 0.000 1.209 58 T HN 0.894 9.389 8.240 0.599 0.105 0.484 59 V N 6.664 126.468 119.914 -0.183 0.000 2.531 59 V HA 0.924 5.073 4.120 -0.291 -0.204 0.301 59 V C -2.463 173.447 176.094 -0.305 0.000 1.034 59 V CA -2.916 59.059 62.300 -0.542 0.000 0.865 59 V CB 3.122 33.977 31.823 -1.613 0.000 0.995 59 V HN 0.048 8.132 8.190 -0.177 0.000 0.424 60 T N 9.533 123.972 114.554 -0.192 0.000 2.916 60 T HA 0.378 4.650 4.350 -0.128 0.000 0.292 60 T C -1.919 172.721 174.700 -0.100 0.000 1.064 60 T CA -1.216 60.813 62.100 -0.117 0.000 1.011 60 T CB 3.211 72.044 68.868 -0.057 0.000 1.152 60 T HN 0.931 9.080 8.240 -0.151 0.000 0.510 61 E N 0.000 120.157 120.200 -0.072 0.000 2.725 61 E HA 0.000 4.323 4.350 -0.045 0.000 0.291 61 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 61 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 61 E HN 0.000 8.320 8.360 -0.067 0.000 0.440