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 2ju6_1_X DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 4.568 4.480 0.146 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.344 55.300 0.074 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 Q N -1.536 118.210 119.800 -0.089 0.000 2.340 2 Q HA 0.585 5.141 4.340 0.065 -0.177 0.268 2 Q C -1.243 174.583 176.000 -0.289 0.000 1.031 2 Q CA -1.435 54.325 55.803 -0.070 0.000 0.804 2 Q CB 2.553 31.247 28.738 -0.073 0.000 1.286 2 Q HN -0.534 7.608 8.270 -0.213 0.000 0.448 3 Y N 2.268 122.555 120.300 -0.022 0.000 2.633 3 Y HA 0.479 5.171 4.550 0.024 -0.128 0.339 3 Y C -1.323 174.553 175.900 -0.040 0.000 1.045 3 Y CA -1.339 56.746 58.100 -0.023 0.000 1.098 3 Y CB 4.968 43.375 38.460 -0.089 0.000 1.296 3 Y HN -0.069 8.330 8.280 0.197 0.000 0.494 4 K N -0.205 120.292 120.400 0.162 0.000 2.371 4 K HA 0.566 5.046 4.320 0.019 -0.148 0.251 4 K C -2.106 174.530 176.600 0.059 0.000 0.934 4 K CA -1.631 54.699 56.287 0.072 0.000 0.798 4 K CB 4.141 36.684 32.500 0.071 0.000 1.204 4 K HN -0.090 8.325 8.250 0.275 0.000 0.427 5 L N 4.171 125.366 121.223 -0.047 0.000 2.345 5 L HA 0.362 4.716 4.340 0.024 0.000 0.274 5 L C -2.274 174.579 176.870 -0.027 0.000 0.999 5 L CA -0.891 53.897 54.840 -0.087 0.000 0.849 5 L CB 1.463 43.293 42.059 -0.383 0.000 1.220 5 L HN -0.132 8.058 8.230 -0.066 0.000 0.422 6 I N 6.172 126.768 120.570 0.044 0.000 2.330 6 I HA 0.283 4.645 4.170 0.018 -0.182 0.286 6 I C -1.640 174.504 176.117 0.044 0.000 1.025 6 I CA -0.922 60.398 61.300 0.034 0.000 1.197 6 I CB 1.090 39.110 38.000 0.032 0.000 1.358 6 I HN 0.765 8.925 8.210 0.101 0.111 0.467 7 L N 4.904 126.153 121.223 0.044 0.000 2.294 7 L HA 0.467 4.946 4.340 0.057 -0.105 0.283 7 L C -1.603 175.290 176.870 0.038 0.000 1.015 7 L CA -1.554 53.322 54.840 0.060 0.000 0.831 7 L CB -0.276 41.846 42.059 0.106 0.000 1.217 7 L HN -0.305 7.947 8.230 0.036 0.000 0.420 8 N N 4.321 123.028 118.700 0.012 0.000 2.439 8 N HA 0.379 5.315 4.740 0.011 -0.188 0.249 8 N C 0.125 175.637 175.510 0.003 0.000 1.003 8 N CA -0.720 52.331 53.050 0.002 0.000 0.942 8 N CB 2.787 41.263 38.487 -0.018 0.000 1.115 8 N HN 0.849 9.112 8.380 -0.003 0.114 0.505 9 G N 4.126 112.937 108.800 0.017 0.000 3.574 9 G HA2 0.055 4.029 3.960 0.022 0.000 0.262 9 G HA3 0.055 4.034 3.960 0.032 0.000 0.262 9 G C -0.002 174.903 174.900 0.008 0.000 1.231 9 G CA -0.432 44.681 45.100 0.021 0.000 1.608 9 G HN 1.306 9.472 8.290 0.022 0.137 0.628 10 K N -0.198 120.198 120.400 -0.007 0.000 9.127 10 K HA -0.398 3.910 4.320 -0.020 0.000 0.501 10 K C 0.272 176.869 176.600 -0.005 0.000 0.371 10 K CA 2.833 59.113 56.287 -0.011 0.000 1.951 10 K CB -1.492 31.003 32.500 -0.009 0.000 0.721 10 K HN -0.079 8.058 8.250 -0.014 0.105 1.023 11 T N -4.427 110.128 114.554 0.002 0.000 3.044 11 T HA -0.028 4.322 4.350 0.001 0.000 0.260 11 T C -0.425 174.280 174.700 0.009 0.000 1.019 11 T CA 0.198 62.300 62.100 0.004 0.000 0.921 11 T CB 1.404 70.276 68.868 0.006 0.000 1.053 11 T HN 0.556 8.701 8.240 0.006 0.099 0.533 12 L N 2.242 123.473 121.223 0.012 0.000 2.410 12 L HA 0.242 4.592 4.340 0.017 0.000 0.270 12 L C -2.627 174.254 176.870 0.018 0.000 0.983 12 L CA -0.745 54.106 54.840 0.019 0.000 0.822 12 L CB 3.041 45.117 42.059 0.028 0.000 1.285 12 L HN -0.531 7.570 8.230 0.011 0.135 0.409 13 K N 2.590 123.001 120.400 0.018 0.000 2.427 13 K HA 0.555 5.027 4.320 0.018 -0.141 0.252 13 K C -1.368 175.244 176.600 0.021 0.000 0.931 13 K CA -1.867 54.430 56.287 0.016 0.000 0.793 13 K CB 2.811 35.316 32.500 0.008 0.000 1.211 13 K HN 0.197 8.457 8.250 0.017 0.000 0.426 14 G N 1.210 110.025 108.800 0.024 0.000 2.759 14 G HA2 0.065 4.037 3.960 0.021 0.000 0.297 14 G HA3 0.065 4.045 3.960 0.033 0.000 0.297 14 G C -2.749 172.163 174.900 0.019 0.000 1.434 14 G CA 0.605 45.720 45.100 0.025 0.000 0.980 14 G HN 0.027 8.332 8.290 0.024 0.000 0.531 15 E N 1.043 121.251 120.200 0.013 0.000 2.248 15 E HA 0.654 5.171 4.350 0.000 -0.166 0.267 15 E C -1.294 175.307 176.600 0.001 0.000 0.877 15 E CA -1.860 54.543 56.400 0.005 0.000 0.759 15 E CB 3.166 32.870 29.700 0.007 0.000 1.182 15 E HN -0.048 8.321 8.360 0.015 0.000 0.418 16 T N 2.587 117.133 114.554 -0.015 0.000 2.864 16 T HA 0.271 4.621 4.350 0.000 0.000 0.299 16 T C -2.028 172.657 174.700 -0.024 0.000 1.166 16 T CA -1.268 60.824 62.100 -0.013 0.000 1.007 16 T CB 1.085 69.948 68.868 -0.009 0.000 1.219 16 T HN 0.301 8.524 8.240 -0.028 0.000 0.506 17 T N 1.512 116.060 114.554 -0.009 0.000 2.861 17 T HA 0.749 5.238 4.350 -0.007 -0.144 0.287 17 T C -0.618 174.086 174.700 0.008 0.000 1.003 17 T CA -1.515 60.583 62.100 -0.003 0.000 0.977 17 T CB 2.361 71.230 68.868 0.002 0.000 0.996 17 T HN -0.017 8.224 8.240 0.001 0.000 0.448 18 T N 1.297 115.862 114.554 0.019 0.000 2.933 18 T HA 0.302 4.671 4.350 0.032 0.000 0.305 18 T C -1.863 172.872 174.700 0.059 0.000 1.092 18 T CA -0.415 61.706 62.100 0.036 0.000 1.008 18 T CB 2.843 71.734 68.868 0.039 0.000 1.102 18 T HN 0.011 8.266 8.240 0.024 0.000 0.469 19 E N 5.506 125.737 120.200 0.052 0.000 2.092 19 E HA 0.696 5.292 4.350 0.083 -0.196 0.271 19 E C -1.065 175.574 176.600 0.065 0.000 0.919 19 E CA -0.634 55.803 56.400 0.061 0.000 0.760 19 E CB 0.849 30.570 29.700 0.036 0.000 1.106 19 E HN 0.196 8.581 8.360 0.040 0.000 0.408 20 A N 3.277 126.154 122.820 0.095 0.000 2.486 20 A HA 0.347 4.695 4.320 0.046 0.000 0.289 20 A C -2.353 175.280 177.584 0.083 0.000 1.176 20 A CA -1.222 50.855 52.037 0.067 0.000 0.757 20 A CB 2.888 21.910 19.000 0.036 0.000 1.337 20 A HN 0.210 8.450 8.150 0.151 0.000 0.423 21 V N -3.369 116.575 119.914 0.049 0.000 3.477 21 V HA 0.022 4.190 4.120 0.080 0.000 0.297 21 V C -0.806 175.306 176.094 0.030 0.000 1.433 21 V CA 0.216 62.547 62.300 0.052 0.000 1.052 21 V CB 0.027 31.870 31.823 0.035 0.000 0.895 21 V HN 0.342 8.550 8.190 0.030 0.000 0.438 22 D N -1.286 119.112 120.400 -0.003 0.000 2.552 22 D HA 0.047 4.671 4.640 -0.026 0.000 0.285 22 D C -0.569 175.665 176.300 -0.109 0.000 1.206 22 D CA -0.925 53.052 54.000 -0.037 0.000 0.826 22 D CB 0.040 40.825 40.800 -0.026 0.000 1.179 22 D HN -0.410 7.904 8.370 -0.003 0.054 0.508 23 A N 1.571 124.267 122.820 -0.207 0.000 1.972 23 A HA -0.371 3.665 4.320 -0.474 0.000 0.219 23 A C 1.020 178.430 177.584 -0.291 0.000 1.169 23 A CA 2.869 54.631 52.037 -0.458 0.000 0.635 23 A CB 0.099 18.492 19.000 -1.011 0.000 0.810 23 A HN 0.313 8.377 8.150 -0.144 0.000 0.446 24 A N -2.389 120.337 122.820 -0.158 0.000 1.883 24 A HA -0.308 3.972 4.320 -0.066 0.000 0.217 24 A C 1.837 179.381 177.584 -0.067 0.000 1.186 24 A CA 3.041 55.029 52.037 -0.082 0.000 0.624 24 A CB -0.933 18.041 19.000 -0.044 0.000 0.822 24 A HN 0.296 8.349 8.150 -0.131 0.018 0.444 25 T N -2.737 111.779 114.554 -0.063 0.000 2.809 25 T HA -0.244 4.088 4.350 -0.030 0.000 0.260 25 T C 1.811 176.487 174.700 -0.040 0.000 1.039 25 T CA 3.158 65.234 62.100 -0.041 0.000 1.141 25 T CB -0.065 68.784 68.868 -0.031 0.000 0.869 25 T HN -0.833 7.366 8.240 -0.069 0.000 0.437 26 A N 2.147 124.930 122.820 -0.062 0.000 1.902 26 A HA -0.371 3.957 4.320 0.015 0.000 0.217 26 A C 1.897 179.474 177.584 -0.013 0.000 1.181 26 A CA 3.330 55.352 52.037 -0.026 0.000 0.623 26 A CB -0.600 18.366 19.000 -0.057 0.000 0.818 26 A HN 0.330 8.427 8.150 -0.088 0.000 0.443 27 E N -1.772 118.345 120.200 -0.138 0.000 2.085 27 E HA -0.413 3.798 4.350 -0.232 0.000 0.194 27 E C 2.643 179.228 176.600 -0.024 0.000 0.994 27 E CA 3.258 59.557 56.400 -0.169 0.000 0.801 27 E CB -0.298 29.247 29.700 -0.257 0.000 0.743 27 E HN 0.439 8.558 8.360 -0.194 0.125 0.453 28 K N -0.543 119.847 120.400 -0.015 0.000 2.025 28 K HA -0.202 4.109 4.320 -0.016 0.000 0.207 28 K C 2.400 179.008 176.600 0.013 0.000 1.049 28 K CA 2.503 58.786 56.287 -0.006 0.000 0.933 28 K CB -0.185 32.307 32.500 -0.013 0.000 0.714 28 K HN -0.820 7.409 8.250 -0.034 0.000 0.438 29 V N 0.010 119.939 119.914 0.025 0.000 2.343 29 V HA -0.441 3.692 4.120 0.022 0.000 0.247 29 V C 2.321 178.450 176.094 0.059 0.000 1.051 29 V CA 4.870 67.187 62.300 0.029 0.000 1.036 29 V CB -0.371 31.454 31.823 0.003 0.000 0.654 29 V HN -0.135 8.064 8.190 0.014 0.000 0.451 30 F N 0.009 119.950 119.950 -0.014 0.000 2.186 30 F HA -0.407 4.140 4.527 0.033 0.000 0.299 30 F C 1.781 177.606 175.800 0.040 0.000 1.090 30 F CA 4.374 62.377 58.000 0.005 0.000 1.307 30 F CB -0.118 38.844 39.000 -0.062 0.000 1.019 30 F HN 0.443 8.761 8.300 0.206 0.105 0.489 31 K N -0.390 120.126 120.400 0.194 0.000 2.002 31 K HA -0.515 3.870 4.320 0.109 0.000 0.209 31 K C 2.130 178.747 176.600 0.028 0.000 1.048 31 K CA 4.277 60.598 56.287 0.056 0.000 0.930 31 K CB -0.374 32.056 32.500 -0.116 0.000 0.714 31 K HN -0.216 8.028 8.250 0.150 0.096 0.438 32 Q N -1.289 118.515 119.800 0.007 0.000 2.167 32 Q HA -0.290 4.019 4.340 -0.051 0.000 0.202 32 Q C 2.610 178.603 176.000 -0.011 0.000 0.970 32 Q CA 3.113 58.902 55.803 -0.024 0.000 0.855 32 Q CB 0.126 28.840 28.738 -0.040 0.000 0.911 32 Q HN -0.485 7.792 8.270 0.011 0.000 0.438 33 Y N 0.162 120.420 120.300 -0.070 0.000 2.220 33 Y HA -0.378 4.116 4.550 -0.093 0.000 0.291 33 Y C 1.328 177.205 175.900 -0.038 0.000 1.129 33 Y CA 3.282 61.318 58.100 -0.107 0.000 1.161 33 Y CB 0.127 38.428 38.460 -0.265 0.000 0.997 33 Y HN -0.254 8.017 8.280 0.147 0.097 0.522 34 A N -1.649 121.334 122.820 0.272 0.000 1.877 34 A HA -0.461 4.034 4.320 0.292 0.000 0.216 34 A C 1.955 179.646 177.584 0.177 0.000 1.186 34 A CA 3.203 55.403 52.037 0.271 0.000 0.620 34 A CB -0.959 18.247 19.000 0.343 0.000 0.822 34 A HN 0.726 8.922 8.150 0.273 0.119 0.443 35 N N -1.400 117.380 118.700 0.132 0.000 2.104 35 N HA -0.319 4.833 4.740 0.144 -0.326 0.190 35 N C 2.470 178.004 175.510 0.040 0.000 1.024 35 N CA 3.061 56.169 53.050 0.096 0.000 0.853 35 N CB 0.248 38.765 38.487 0.048 0.000 1.008 35 N HN 0.050 8.504 8.380 0.124 0.000 0.424 36 D N -0.360 120.026 120.400 -0.023 0.000 2.219 36 D HA -0.150 4.451 4.640 -0.065 0.000 0.205 36 D C 1.214 177.486 176.300 -0.048 0.000 0.970 36 D CA 2.417 56.365 54.000 -0.086 0.000 0.851 36 D CB -0.135 40.523 40.800 -0.235 0.000 0.943 36 D HN -0.253 8.017 8.370 -0.032 0.081 0.488 37 N N -2.672 116.039 118.700 0.017 0.000 2.398 37 N HA -0.004 4.757 4.740 0.034 0.000 0.188 37 N C -0.277 175.274 175.510 0.068 0.000 1.122 37 N CA -0.193 52.895 53.050 0.063 0.000 0.866 37 N CB 0.741 39.316 38.487 0.147 0.000 0.970 37 N HN -0.485 7.772 8.380 0.049 0.152 0.462 38 G N -2.045 106.794 108.800 0.066 0.000 2.130 38 G HA2 -0.424 3.573 3.960 0.061 0.000 0.216 38 G HA3 -0.424 3.571 3.960 0.057 0.000 0.216 38 G C -0.982 173.975 174.900 0.095 0.000 0.999 38 G CA -0.033 45.108 45.100 0.069 0.000 0.686 38 G HN -0.399 7.711 8.290 0.059 0.215 0.515 39 V N 1.811 121.803 119.914 0.131 0.000 2.334 39 V HA 0.028 4.226 4.120 0.130 0.000 0.267 39 V C -1.449 174.778 176.094 0.222 0.000 1.040 39 V CA 0.387 62.786 62.300 0.165 0.000 0.866 39 V CB 0.393 32.337 31.823 0.203 0.000 1.019 39 V HN 0.164 8.329 8.190 0.133 0.104 0.468 40 D N 6.494 126.999 120.400 0.175 0.000 2.493 40 D HA 0.257 5.143 4.640 0.411 0.000 0.239 40 D C -1.284 175.028 176.300 0.021 0.000 1.049 40 D CA -1.420 52.705 54.000 0.209 0.000 1.008 40 D CB 3.803 44.694 40.800 0.152 0.000 1.398 40 D HN -0.211 8.229 8.370 0.116 0.000 0.513 41 G N -1.560 107.119 108.800 -0.202 0.000 2.334 41 G HA2 -0.148 3.679 3.960 -0.344 0.000 0.249 41 G HA3 -0.148 3.616 3.960 -0.402 -0.046 0.249 41 G C -2.311 171.848 174.900 -1.236 0.000 1.327 41 G CA -0.146 44.650 45.100 -0.506 0.000 0.979 41 G HN -0.222 8.018 8.290 -0.084 0.000 0.471 42 E N 2.132 121.720 120.200 -1.021 0.000 2.129 42 E HA 0.399 3.860 4.350 -1.482 0.000 0.268 42 E C -0.415 175.696 176.600 -0.816 0.000 0.900 42 E CA -1.464 54.307 56.400 -1.048 0.000 0.755 42 E CB 0.830 30.238 29.700 -0.485 0.000 1.117 42 E HN -0.226 7.864 8.360 -0.644 -0.117 0.410 43 W N 5.088 126.341 121.300 -0.078 0.000 2.516 43 W HA 0.871 5.709 4.660 -0.089 -0.231 0.343 43 W C -0.138 176.191 176.519 -0.316 0.000 1.094 43 W CA -1.953 55.323 57.345 -0.115 0.000 1.250 43 W CB 2.083 31.536 29.460 -0.012 0.000 1.308 43 W HN 0.452 8.228 8.180 -0.674 0.000 0.588 44 T N -2.629 111.748 114.554 -0.296 0.000 2.769 44 T HA 0.227 3.916 4.350 -1.102 0.000 0.306 44 T C -2.515 171.454 174.700 -1.219 0.000 1.400 44 T CA -1.590 60.042 62.100 -0.781 0.000 1.007 44 T CB 1.855 70.451 68.868 -0.455 0.000 1.392 44 T HN 0.116 8.215 8.240 -0.235 0.000 0.500 45 Y N -2.066 117.952 120.300 -0.469 0.000 2.478 45 Y HA 0.172 3.782 4.550 -1.566 0.000 0.329 45 Y C -1.357 174.354 175.900 -0.315 0.000 0.967 45 Y CA -1.971 55.777 58.100 -0.587 0.000 1.255 45 Y CB -0.062 38.374 38.460 -0.040 0.000 1.103 45 Y HN 0.044 7.661 8.280 -1.105 0.000 0.497 46 D N 5.730 125.987 120.400 -0.239 0.000 2.280 46 D HA 0.054 4.687 4.640 -0.012 0.000 0.243 46 D C -0.596 175.758 176.300 0.091 0.000 1.129 46 D CA 0.241 54.217 54.000 -0.041 0.000 0.848 46 D CB 1.362 42.119 40.800 -0.073 0.000 1.107 46 D HN -0.120 7.898 8.370 -0.588 0.000 0.471 47 D N 5.285 125.738 120.400 0.088 0.000 2.277 47 D HA -0.130 4.598 4.640 0.147 0.000 0.209 47 D C 0.699 177.031 176.300 0.054 0.000 0.970 47 D CA 2.026 56.085 54.000 0.098 0.000 0.874 47 D CB 0.224 41.073 40.800 0.082 0.000 0.982 47 D HN 0.384 8.794 8.370 0.066 0.000 0.504 48 A N -1.763 121.077 122.820 0.034 0.000 2.014 48 A HA -0.063 4.265 4.320 0.013 0.000 0.218 48 A C 0.085 177.675 177.584 0.009 0.000 1.163 48 A CA 2.355 54.402 52.037 0.016 0.000 0.652 48 A CB -0.379 18.627 19.000 0.010 0.000 0.808 48 A HN 0.227 8.397 8.150 0.033 0.000 0.449 49 T N -7.798 106.767 114.554 0.017 0.000 3.084 49 T HA 0.036 4.387 4.350 0.002 0.000 0.270 49 T C -0.705 174.016 174.700 0.035 0.000 1.008 49 T CA -0.814 61.294 62.100 0.014 0.000 0.900 49 T CB 0.766 69.640 68.868 0.010 0.000 1.084 49 T HN -0.584 7.646 8.240 0.026 0.025 0.538 50 K N -3.767 116.668 120.400 0.059 0.000 2.945 50 K HA -0.445 4.187 4.320 0.242 -0.167 0.248 50 K C -1.382 175.354 176.600 0.227 0.000 0.911 50 K CA 1.105 57.455 56.287 0.105 0.000 0.672 50 K CB -2.807 29.597 32.500 -0.160 0.000 1.291 50 K HN -0.032 8.072 8.250 0.056 0.180 0.483 51 T N -2.180 112.507 114.554 0.221 0.000 2.885 51 T HA 0.252 4.793 4.350 0.319 0.000 0.285 51 T C -1.663 173.220 174.700 0.306 0.000 1.019 51 T CA -0.999 61.257 62.100 0.260 0.000 1.010 51 T CB 2.569 71.502 68.868 0.108 0.000 1.022 51 T HN -0.917 7.356 8.240 0.134 0.047 0.466 52 F N 4.718 124.699 119.950 0.051 0.000 2.492 52 F HA 0.384 4.933 4.527 0.036 0.000 0.327 52 F C -0.629 175.174 175.800 0.005 0.000 1.079 52 F CA -1.407 56.613 58.000 0.033 0.000 0.967 52 F CB 4.006 43.024 39.000 0.031 0.000 1.169 52 F HN 0.500 8.962 8.300 0.450 0.108 0.472 53 T N -0.413 114.183 114.554 0.071 0.000 2.912 53 T HA 0.769 5.376 4.350 0.049 -0.228 0.299 53 T C -1.681 173.008 174.700 -0.019 0.000 1.052 53 T CA -1.560 60.551 62.100 0.018 0.000 0.996 53 T CB 2.823 71.666 68.868 -0.043 0.000 1.070 53 T HN 0.146 8.363 8.240 -0.038 0.000 0.465 54 V N 4.520 124.413 119.914 -0.034 0.000 2.569 54 V HA 0.537 4.649 4.120 -0.301 -0.173 0.301 54 V C -1.064 174.941 176.094 -0.148 0.000 1.044 54 V CA -1.426 60.789 62.300 -0.142 0.000 0.874 54 V CB 3.219 35.039 31.823 -0.004 0.000 1.002 54 V HN 0.584 8.770 8.190 -0.007 0.000 0.424 55 T N 8.252 122.666 114.554 -0.234 0.000 2.815 55 T HA 0.326 4.612 4.350 -0.107 0.000 0.289 55 T C -1.040 173.551 174.700 -0.182 0.000 1.000 55 T CA -0.947 61.054 62.100 -0.164 0.000 0.958 55 T CB 1.418 70.200 68.868 -0.144 0.000 0.944 55 T HN 0.260 8.390 8.240 -0.355 -0.103 0.442 56 E N 0.000 120.133 120.200 -0.111 0.000 0.000 56 E HA 0.000 4.358 4.350 -0.105 -0.072 0.000 56 E CA 0.000 56.349 56.400 -0.086 0.000 0.000 56 E CB 0.000 29.680 29.700 -0.033 0.000 0.000 56 E HN 0.000 8.313 8.360 -0.078 0.000 0.000