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 1fd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTFKLIING KTLKGETTTE AVDAATAEKV FKQYANDNGI DGEWTYDDAT DATA SEQUENCE KTFTVTE 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 M HA 0.000 4.508 4.480 0.047 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 T N 4.858 119.415 114.554 0.005 0.000 2.753 2 T HA 0.334 4.559 4.350 -0.208 0.000 0.297 2 T C -0.566 173.962 174.700 -0.287 0.000 0.981 2 T CA -0.298 61.678 62.100 -0.207 0.000 0.956 2 T CB 0.460 69.178 68.868 -0.250 0.000 0.936 2 T HN 0.676 8.858 8.240 0.095 0.115 0.463 3 T N 9.664 124.081 114.554 -0.229 0.000 2.848 3 T HA 0.049 4.609 4.350 0.065 -0.171 0.283 3 T C -0.844 173.799 174.700 -0.094 0.000 0.919 3 T CA 0.803 62.863 62.100 -0.067 0.000 1.071 3 T CB -0.085 68.767 68.868 -0.027 0.000 0.912 3 T HN 0.320 8.440 8.240 -0.200 0.000 0.570 4 F N 6.164 126.313 119.950 0.331 0.000 2.368 4 F HA 0.038 4.748 4.527 0.304 0.000 0.315 4 F C -0.689 175.354 175.800 0.405 0.000 1.145 4 F CA -0.465 57.802 58.000 0.446 0.000 1.095 4 F CB 2.102 41.587 39.000 0.808 0.000 1.286 4 F HN -0.527 8.099 8.300 0.543 0.000 0.530 5 K N -1.294 119.342 120.400 0.393 0.000 2.507 5 K HA 0.533 5.107 4.320 0.121 -0.182 0.251 5 K C -1.865 174.571 176.600 -0.275 0.000 0.943 5 K CA -0.968 55.346 56.287 0.046 0.000 0.794 5 K CB 3.759 36.286 32.500 0.045 0.000 1.188 5 K HN -0.086 8.436 8.250 0.454 0.000 0.428 6 L N 4.933 125.735 121.223 -0.702 0.000 2.287 6 L HA 0.611 4.960 4.340 -0.385 -0.240 0.287 6 L C -1.307 175.391 176.870 -0.287 0.000 1.022 6 L CA -1.146 53.329 54.840 -0.608 0.000 0.814 6 L CB 2.295 43.726 42.059 -1.047 0.000 1.217 6 L HN -0.129 7.684 8.230 -0.695 0.000 0.420 7 I N 6.037 126.474 120.570 -0.221 0.000 3.079 7 I HA 0.017 4.125 4.170 -0.104 0.000 0.295 7 I C -0.787 175.258 176.117 -0.119 0.000 1.094 7 I CA -0.396 60.818 61.300 -0.144 0.000 1.295 7 I CB 2.307 40.222 38.000 -0.142 0.000 1.443 7 I HN 0.570 8.638 8.210 -0.237 0.000 0.607 8 I N 4.756 125.292 120.570 -0.057 0.000 2.833 8 I HA 0.074 4.238 4.170 -0.010 0.000 0.286 8 I C -1.382 174.717 176.117 -0.031 0.000 1.287 8 I CA -0.791 60.503 61.300 -0.009 0.000 1.046 8 I CB -0.986 37.054 38.000 0.067 0.000 1.612 8 I HN -0.187 7.993 8.210 -0.050 0.000 0.585 9 N N 4.107 122.765 118.700 -0.069 0.000 2.758 9 N HA 0.198 4.915 4.740 -0.037 0.000 0.293 9 N C -0.770 174.714 175.510 -0.043 0.000 1.273 9 N CA -0.569 52.448 53.050 -0.054 0.000 1.022 9 N CB -0.393 38.050 38.487 -0.074 0.000 1.334 9 N HN -0.385 7.926 8.380 -0.114 0.000 0.519 10 G N -1.203 107.582 108.800 -0.025 0.000 2.491 10 G HA2 0.229 4.156 3.960 -0.015 0.000 0.327 10 G HA3 0.229 4.184 3.960 -0.008 0.000 0.327 10 G C -2.063 172.833 174.900 -0.006 0.000 1.189 10 G CA -1.183 43.909 45.100 -0.013 0.000 0.956 10 G HN -0.816 7.373 8.290 -0.017 0.091 0.491 11 K N 0.193 120.592 120.400 -0.002 0.000 2.505 11 K HA 0.067 4.387 4.320 -0.001 0.000 0.192 11 K C 0.447 177.047 176.600 -0.001 0.000 1.025 11 K CA 1.549 57.836 56.287 -0.001 0.000 1.086 11 K CB 0.002 32.502 32.500 0.001 0.000 0.840 11 K HN 0.215 8.465 8.250 -0.000 0.000 0.514 12 T N -1.645 112.908 114.554 -0.002 0.000 2.987 12 T HA 0.076 4.424 4.350 -0.002 0.000 0.248 12 T C -0.135 174.566 174.700 0.001 0.000 0.997 12 T CA 0.718 62.815 62.100 -0.004 0.000 1.013 12 T CB 0.727 69.587 68.868 -0.014 0.000 1.077 12 T HN -0.111 8.043 8.240 -0.003 0.084 0.483 13 L N -0.446 120.781 121.223 0.007 0.000 2.322 13 L HA 0.227 4.585 4.340 0.029 0.000 0.252 13 L C -2.152 174.738 176.870 0.033 0.000 1.055 13 L CA -0.777 54.081 54.840 0.029 0.000 0.849 13 L CB 2.897 44.982 42.059 0.043 0.000 1.446 13 L HN -0.816 7.416 8.230 0.003 0.000 0.416 14 K N -1.273 119.155 120.400 0.047 0.000 2.583 14 K HA 0.465 5.080 4.320 0.024 -0.280 0.260 14 K C -0.769 175.854 176.600 0.039 0.000 0.931 14 K CA -0.597 55.709 56.287 0.032 0.000 0.849 14 K CB 2.490 34.999 32.500 0.017 0.000 1.347 14 K HN 0.116 8.403 8.250 0.061 0.000 0.425 15 G N 4.212 113.028 108.800 0.027 0.000 2.233 15 G HA2 -0.061 3.906 3.960 0.013 0.000 0.162 15 G HA3 -0.061 3.920 3.960 0.036 0.000 0.162 15 G C -2.818 172.089 174.900 0.012 0.000 1.327 15 G CA -0.125 44.989 45.100 0.023 0.000 1.187 15 G HN 0.032 8.331 8.290 0.014 0.000 0.479 16 E N 1.479 121.688 120.200 0.015 0.000 2.392 16 E HA 0.428 4.891 4.350 -0.027 -0.129 0.279 16 E C -1.791 174.809 176.600 0.001 0.000 0.964 16 E CA -0.806 55.590 56.400 -0.007 0.000 0.777 16 E CB 2.891 32.585 29.700 -0.009 0.000 1.249 16 E HN 0.135 8.511 8.360 0.026 0.000 0.449 17 T N 2.783 117.330 114.554 -0.012 0.000 2.883 17 T HA 0.482 4.850 4.350 0.032 0.000 0.301 17 T C -1.738 173.075 174.700 0.189 0.000 1.158 17 T CA -0.275 61.848 62.100 0.038 0.000 1.007 17 T CB 2.740 71.556 68.868 -0.086 0.000 1.186 17 T HN 0.046 8.257 8.240 -0.048 0.000 0.499 18 T N -1.298 113.393 114.554 0.229 0.000 2.864 18 T HA 0.937 5.788 4.350 0.560 -0.165 0.289 18 T C -0.930 173.899 174.700 0.215 0.000 1.082 18 T CA -2.577 59.726 62.100 0.339 0.000 1.009 18 T CB 3.276 72.244 68.868 0.167 0.000 1.234 18 T HN 0.012 8.329 8.240 0.128 0.000 0.526 19 T N -1.005 113.658 114.554 0.181 0.000 2.653 19 T HA 0.156 4.477 4.350 -0.049 0.000 0.306 19 T C -2.422 172.312 174.700 0.057 0.000 1.426 19 T CA -0.559 61.526 62.100 -0.025 0.000 1.008 19 T CB 1.175 69.818 68.868 -0.376 0.000 1.692 19 T HN 0.067 8.483 8.240 0.294 0.000 0.483 20 E N -1.286 118.925 120.200 0.018 0.000 2.267 20 E HA 0.280 4.682 4.350 0.086 0.000 0.248 20 E C -1.855 174.798 176.600 0.090 0.000 0.899 20 E CA -1.072 55.364 56.400 0.061 0.000 0.764 20 E CB 0.300 30.014 29.700 0.025 0.000 1.227 20 E HN 0.077 8.409 8.360 -0.046 0.000 0.421 21 A N 4.132 127.075 122.820 0.205 0.000 2.386 21 A HA 0.424 4.820 4.320 0.127 0.000 0.311 21 A C -1.088 176.671 177.584 0.291 0.000 1.068 21 A CA -1.450 50.730 52.037 0.239 0.000 0.743 21 A CB 3.402 22.598 19.000 0.327 0.000 1.258 21 A HN -0.183 8.127 8.150 0.267 0.000 0.429 22 V N 0.167 120.199 119.914 0.197 0.000 2.490 22 V HA -0.300 3.900 4.120 0.133 0.000 0.250 22 V C -1.639 174.624 176.094 0.281 0.000 1.061 22 V CA 1.708 64.112 62.300 0.174 0.000 1.064 22 V CB 0.199 32.085 31.823 0.106 0.000 0.670 22 V HN 0.638 8.911 8.190 0.138 0.000 0.461 23 D N -9.107 111.535 120.400 0.403 0.000 2.769 23 D HA -0.027 5.148 4.640 0.892 0.000 0.309 23 D C -0.593 175.786 176.300 0.131 0.000 1.315 23 D CA -1.412 52.903 54.000 0.525 0.000 0.780 23 D CB 0.811 41.756 40.800 0.243 0.000 1.312 23 D HN -1.081 7.457 8.370 0.320 0.024 0.437 24 A N -1.119 121.593 122.820 -0.180 0.000 2.032 24 A HA -0.298 3.466 4.320 -0.927 0.000 0.221 24 A C 1.663 179.126 177.584 -0.201 0.000 1.165 24 A CA 3.093 54.814 52.037 -0.527 0.000 0.645 24 A CB -0.553 18.087 19.000 -0.600 0.000 0.807 24 A HN 0.569 8.834 8.150 0.192 0.000 0.453 25 A N -4.050 118.704 122.820 -0.109 0.000 2.019 25 A HA -0.215 4.055 4.320 -0.083 0.000 0.219 25 A C 1.166 178.703 177.584 -0.078 0.000 1.164 25 A CA 2.226 54.219 52.037 -0.074 0.000 0.644 25 A CB -0.460 18.521 19.000 -0.032 0.000 0.805 25 A HN 0.118 8.280 8.150 -0.064 -0.051 0.449 26 T N -2.604 111.908 114.554 -0.070 0.000 2.978 26 T HA 0.123 4.426 4.350 -0.078 0.000 0.248 26 T C 1.183 175.811 174.700 -0.120 0.000 1.018 26 T CA 1.643 63.702 62.100 -0.068 0.000 1.026 26 T CB 1.403 70.267 68.868 -0.006 0.000 1.032 26 T HN -0.380 7.814 8.240 -0.053 0.014 0.485 27 A N 2.547 125.272 122.820 -0.158 0.000 1.883 27 A HA -0.371 3.893 4.320 -0.094 0.000 0.217 27 A C 0.834 178.204 177.584 -0.357 0.000 1.186 27 A CA 3.721 55.647 52.037 -0.186 0.000 0.624 27 A CB -1.003 17.761 19.000 -0.393 0.000 0.822 27 A HN 0.291 8.264 8.150 -0.177 0.071 0.444 28 E N -2.110 117.778 120.200 -0.519 0.000 2.085 28 E HA -0.376 3.438 4.350 -0.892 0.000 0.194 28 E C 2.353 178.757 176.600 -0.327 0.000 0.994 28 E CA 3.718 59.766 56.400 -0.587 0.000 0.801 28 E CB -0.275 29.213 29.700 -0.354 0.000 0.743 28 E HN -0.497 7.646 8.360 -0.361 0.000 0.453 29 K N -3.077 117.180 120.400 -0.237 0.000 2.103 29 K HA -0.252 3.964 4.320 -0.172 0.000 0.207 29 K C 2.556 179.061 176.600 -0.158 0.000 1.048 29 K CA 2.977 59.160 56.287 -0.174 0.000 0.930 29 K CB -0.315 32.106 32.500 -0.132 0.000 0.716 29 K HN 0.236 8.346 8.250 -0.221 0.007 0.444 30 V N -0.155 119.637 119.914 -0.203 0.000 2.379 30 V HA -0.348 3.681 4.120 -0.152 0.000 0.243 30 V C 1.892 177.879 176.094 -0.179 0.000 1.035 30 V CA 3.541 65.704 62.300 -0.229 0.000 1.035 30 V CB 0.305 31.909 31.823 -0.365 0.000 0.673 30 V HN -0.673 7.262 8.190 -0.236 0.114 0.457 31 F N -0.473 119.413 119.950 -0.107 0.000 2.186 31 F HA -0.356 4.219 4.527 0.081 0.000 0.299 31 F C 1.862 177.766 175.800 0.174 0.000 1.090 31 F CA 3.401 61.422 58.000 0.035 0.000 1.307 31 F CB -0.735 38.206 39.000 -0.097 0.000 1.019 31 F HN 0.334 8.470 8.300 -0.273 0.000 0.489 32 K N -0.570 119.869 120.400 0.065 0.000 2.057 32 K HA -0.425 3.765 4.320 -0.216 0.000 0.207 32 K C 1.782 178.395 176.600 0.022 0.000 1.049 32 K CA 3.500 59.708 56.287 -0.132 0.000 0.931 32 K CB -0.519 31.766 32.500 -0.358 0.000 0.714 32 K HN 0.680 8.749 8.250 -0.078 0.134 0.440 33 Q N -1.289 118.522 119.800 0.017 0.000 2.170 33 Q HA -0.309 4.026 4.340 -0.007 0.000 0.203 33 Q C 2.521 178.582 176.000 0.101 0.000 0.976 33 Q CA 2.788 58.608 55.803 0.028 0.000 0.858 33 Q CB -0.366 28.373 28.738 0.001 0.000 0.907 33 Q HN -0.560 7.698 8.270 -0.021 0.000 0.433 34 Y N 0.944 121.281 120.300 0.061 0.000 2.130 34 Y HA -0.349 4.240 4.550 0.065 0.000 0.287 34 Y C 1.182 177.165 175.900 0.139 0.000 1.124 34 Y CA 3.102 61.264 58.100 0.104 0.000 1.118 34 Y CB -0.059 38.499 38.460 0.165 0.000 0.994 34 Y HN -0.598 7.744 8.280 0.313 0.126 0.497 35 A N -1.789 121.105 122.820 0.123 0.000 1.877 35 A HA -0.495 3.675 4.320 -0.251 0.000 0.216 35 A C 1.841 179.435 177.584 0.017 0.000 1.186 35 A CA 3.097 55.163 52.037 0.048 0.000 0.620 35 A CB -0.934 18.400 19.000 0.557 0.000 0.822 35 A HN 0.349 8.837 8.150 0.563 0.000 0.443 36 N N -2.876 115.858 118.700 0.057 0.000 2.192 36 N HA -0.321 4.434 4.740 0.026 0.000 0.188 36 N C 2.237 177.731 175.510 -0.026 0.000 1.013 36 N CA 3.011 56.067 53.050 0.009 0.000 0.863 36 N CB -0.049 38.428 38.487 -0.016 0.000 0.990 36 N HN 0.423 8.748 8.380 0.100 0.115 0.430 37 D N -1.042 119.326 120.400 -0.053 0.000 2.103 37 D HA -0.150 4.466 4.640 -0.040 0.000 0.199 37 D C 1.476 177.725 176.300 -0.086 0.000 0.978 37 D CA 2.482 56.444 54.000 -0.063 0.000 0.829 37 D CB 0.089 40.850 40.800 -0.065 0.000 0.981 37 D HN -0.512 7.707 8.370 -0.053 0.120 0.464 38 N N -2.547 116.060 118.700 -0.154 0.000 2.135 38 N HA -0.089 4.589 4.740 -0.103 0.000 0.186 38 N C 1.088 176.555 175.510 -0.072 0.000 1.027 38 N CA 1.212 54.180 53.050 -0.136 0.000 0.849 38 N CB 1.324 39.666 38.487 -0.242 0.000 1.002 38 N HN -0.597 7.643 8.380 -0.233 0.000 0.425 39 G N -2.152 106.616 108.800 -0.052 0.000 2.321 39 G HA2 -0.268 3.696 3.960 0.006 0.000 0.177 39 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.177 39 G C -1.228 173.687 174.900 0.025 0.000 1.072 39 G CA -0.348 44.749 45.100 -0.006 0.000 0.768 39 G HN 0.311 8.445 8.290 -0.070 0.114 0.481 40 I N 1.936 122.542 120.570 0.059 0.000 2.448 40 I HA 0.068 4.278 4.170 0.066 0.000 0.284 40 I C -1.657 174.610 176.117 0.250 0.000 1.135 40 I CA -0.388 60.979 61.300 0.111 0.000 1.207 40 I CB -0.947 37.111 38.000 0.097 0.000 1.548 40 I HN -0.137 7.981 8.210 0.051 0.123 0.543 41 D N 5.308 125.825 120.400 0.195 0.000 3.072 41 D HA 0.017 4.892 4.640 0.391 0.000 0.250 41 D C 0.310 176.754 176.300 0.240 0.000 1.304 41 D CA -1.112 53.042 54.000 0.256 0.000 0.861 41 D CB -0.365 40.513 40.800 0.130 0.000 1.062 41 D HN -0.288 8.155 8.370 0.121 0.000 0.481 42 G N -0.755 108.176 108.800 0.218 0.000 2.711 42 G HA2 -0.032 3.968 3.960 0.085 0.000 0.186 42 G HA3 -0.032 4.036 3.960 0.017 -0.098 0.186 42 G C -0.982 174.025 174.900 0.177 0.000 1.635 42 G CA -0.281 44.883 45.100 0.107 0.000 1.065 42 G HN -0.868 7.461 8.290 0.224 0.095 0.545 43 E N 1.315 121.565 120.200 0.082 0.000 2.149 43 E HA 0.174 4.663 4.350 0.230 0.000 0.255 43 E C -0.683 175.987 176.600 0.117 0.000 0.888 43 E CA -1.110 55.376 56.400 0.143 0.000 0.742 43 E CB 0.606 30.348 29.700 0.070 0.000 1.164 43 E HN -0.159 8.269 8.360 -0.012 -0.075 0.422 44 W N 6.453 127.794 121.300 0.068 0.000 2.190 44 W HA -0.063 4.787 4.660 0.112 -0.122 0.330 44 W C -0.477 176.102 176.519 0.100 0.000 1.299 44 W CA 1.318 58.726 57.345 0.105 0.000 1.215 44 W CB 0.696 30.235 29.460 0.132 0.000 1.147 44 W HN 0.341 8.944 8.180 0.704 0.000 0.563 45 T N 0.648 115.352 114.554 0.250 0.000 3.105 45 T HA 0.071 4.540 4.350 0.198 0.000 0.321 45 T C -2.490 172.293 174.700 0.138 0.000 1.135 45 T CA -1.476 60.724 62.100 0.166 0.000 1.053 45 T CB 2.288 71.192 68.868 0.061 0.000 1.133 45 T HN -0.333 8.020 8.240 0.189 0.000 0.463 46 Y N 6.331 126.609 120.300 -0.038 0.000 2.434 46 Y HA 0.121 4.463 4.550 -0.346 0.000 0.341 46 Y C -1.944 173.873 175.900 -0.138 0.000 0.965 46 Y CA -1.337 56.636 58.100 -0.211 0.000 1.205 46 Y CB 1.196 39.502 38.460 -0.258 0.000 1.121 46 Y HN 0.333 8.755 8.280 0.235 0.000 0.507 47 D N 9.693 129.771 120.400 -0.538 0.000 2.352 47 D HA 0.028 4.493 4.640 -0.291 0.000 0.245 47 D C 0.242 176.145 176.300 -0.662 0.000 1.224 47 D CA 0.852 54.586 54.000 -0.443 0.000 0.879 47 D CB 0.867 41.501 40.800 -0.277 0.000 1.057 47 D HN -0.408 7.690 8.370 -0.453 0.000 0.491 48 D N 2.827 122.916 120.400 -0.520 0.000 2.264 48 D HA -0.270 4.035 4.640 -0.559 0.000 0.208 48 D C 0.576 176.744 176.300 -0.220 0.000 0.966 48 D CA 2.064 55.838 54.000 -0.378 0.000 0.864 48 D CB -0.308 40.422 40.800 -0.118 0.000 0.933 48 D HN 0.153 8.318 8.370 -0.342 0.000 0.499 49 A N -0.430 122.277 122.820 -0.187 0.000 1.917 49 A HA -0.182 4.084 4.320 -0.091 0.000 0.219 49 A C 0.936 178.447 177.584 -0.122 0.000 1.182 49 A CA 2.184 54.148 52.037 -0.123 0.000 0.633 49 A CB -0.014 18.921 19.000 -0.109 0.000 0.819 49 A HN 0.328 8.316 8.150 -0.204 0.040 0.448 50 T N -9.107 105.351 114.554 -0.159 0.000 3.403 50 T HA -0.022 4.266 4.350 -0.104 0.000 0.308 50 T C -0.928 173.682 174.700 -0.150 0.000 0.952 50 T CA -1.074 60.949 62.100 -0.128 0.000 0.970 50 T CB 1.398 70.206 68.868 -0.101 0.000 1.189 50 T HN -0.658 7.450 8.240 -0.209 0.006 0.528 51 K N 0.699 120.955 120.400 -0.240 0.000 5.934 51 K HA -0.438 3.621 4.320 -0.512 -0.047 0.500 51 K C -1.863 174.699 176.600 -0.064 0.000 1.231 51 K CA 1.343 57.515 56.287 -0.192 0.000 1.388 51 K CB -1.974 30.492 32.500 -0.057 0.000 1.841 51 K HN -0.106 7.846 8.250 -0.309 0.112 0.357 52 T N 2.598 117.024 114.554 -0.214 0.000 3.578 52 T HA 0.211 4.817 4.350 0.073 -0.212 0.329 52 T C -1.113 173.502 174.700 -0.142 0.000 0.913 52 T CA -0.507 61.542 62.100 -0.084 0.000 1.029 52 T CB 1.784 70.590 68.868 -0.103 0.000 1.045 52 T HN -0.469 7.479 8.240 -0.488 0.000 0.460 53 F N 7.428 127.381 119.950 0.004 0.000 2.571 53 F HA -0.118 4.644 4.527 0.181 -0.127 0.384 53 F C -0.082 175.580 175.800 -0.230 0.000 1.058 53 F CA 0.907 58.911 58.000 0.007 0.000 1.200 53 F CB 0.130 39.166 39.000 0.060 0.000 1.077 53 F HN 0.364 8.862 8.300 0.329 0.000 0.558 54 T N 8.061 122.562 114.554 -0.088 0.000 3.053 54 T HA 0.170 4.377 4.350 -0.239 0.000 0.363 54 T C -1.318 173.158 174.700 -0.374 0.000 1.239 54 T CA -0.290 61.679 62.100 -0.219 0.000 1.071 54 T CB 0.300 69.089 68.868 -0.132 0.000 1.089 54 T HN 0.752 8.883 8.240 0.008 0.114 0.527 55 V N 7.151 126.665 119.914 -0.668 0.000 3.109 55 V HA 0.100 4.005 4.120 -0.698 -0.205 0.317 55 V C -1.462 174.421 176.094 -0.352 0.000 1.074 55 V CA -2.369 59.462 62.300 -0.782 0.000 1.033 55 V CB 2.363 33.332 31.823 -1.423 0.000 1.111 55 V HN 0.132 7.920 8.190 -0.669 0.000 0.458 56 T N 5.198 119.621 114.554 -0.218 0.000 3.842 56 T HA 0.253 4.600 4.350 -0.105 -0.060 0.336 56 T C -2.172 172.501 174.700 -0.045 0.000 0.900 56 T CA -0.360 61.676 62.100 -0.106 0.000 1.022 56 T CB 1.009 69.828 68.868 -0.083 0.000 1.068 56 T HN -0.093 8.107 8.240 -0.208 -0.084 0.464 57 E N 0.000 120.184 120.200 -0.027 0.000 2.725 57 E HA 0.000 4.359 4.350 0.015 0.000 0.291 57 E CA 0.000 56.403 56.400 0.005 0.000 0.976 57 E CB 0.000 29.714 29.700 0.023 0.000 0.812 57 E HN 0.000 8.224 8.360 -0.038 0.113 0.440