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 1gb1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYKLILNGK 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 4.409 4.480 -0.118 0.000 0.227 1 M C 0.000 176.156 176.300 -0.240 0.000 1.140 1 M CA 0.000 55.202 55.300 -0.163 0.000 0.988 1 M CB 0.000 32.440 32.600 -0.267 0.000 1.302 2 T N 1.011 115.342 114.554 -0.372 0.000 3.011 2 T HA 0.557 4.993 4.350 -0.101 -0.147 0.303 2 T C -1.246 173.275 174.700 -0.300 0.000 0.997 2 T CA -0.555 61.405 62.100 -0.233 0.000 1.007 2 T CB 1.371 70.198 68.868 -0.068 0.000 1.017 2 T HN -0.129 7.885 8.240 -0.376 0.000 0.443 3 Y N 3.124 123.556 120.300 0.221 0.000 2.453 3 Y HA 0.167 4.954 4.550 0.155 -0.143 0.326 3 Y C -1.144 174.909 175.900 0.254 0.000 1.186 3 Y CA -1.983 56.264 58.100 0.245 0.000 1.200 3 Y CB 1.810 40.492 38.460 0.369 0.000 1.247 3 Y HN -0.275 8.314 8.280 0.515 0.000 0.482 4 K N 0.959 121.505 120.400 0.243 0.000 2.240 4 K HA 0.192 4.602 4.320 0.150 0.000 0.271 4 K C -1.330 175.206 176.600 -0.107 0.000 1.018 4 K CA -1.253 55.088 56.287 0.090 0.000 0.874 4 K CB 2.239 34.759 32.500 0.033 0.000 1.098 4 K HN -0.026 8.349 8.250 0.208 0.000 0.458 5 L N 6.154 127.182 121.223 -0.325 0.000 2.399 5 L HA 0.226 4.303 4.340 -0.531 -0.055 0.266 5 L C -1.699 175.003 176.870 -0.281 0.000 1.114 5 L CA -0.829 53.663 54.840 -0.580 0.000 0.804 5 L CB 1.912 43.296 42.059 -1.125 0.000 1.146 5 L HN 0.776 8.790 8.230 -0.166 0.116 0.451 6 I N 3.509 123.928 120.570 -0.251 0.000 2.466 6 I HA 0.126 4.327 4.170 -0.135 -0.111 0.279 6 I C -1.264 174.744 176.117 -0.182 0.000 1.033 6 I CA -1.006 60.193 61.300 -0.168 0.000 1.123 6 I CB 1.338 39.258 38.000 -0.133 0.000 1.237 6 I HN -0.546 7.492 8.210 -0.288 0.000 0.460 7 L N 8.243 129.382 121.223 -0.139 0.000 2.385 7 L HA 0.038 4.264 4.340 -0.192 0.000 0.281 7 L C -0.503 176.307 176.870 -0.101 0.000 1.106 7 L CA 0.585 55.351 54.840 -0.124 0.000 0.856 7 L CB -0.214 41.823 42.059 -0.037 0.000 1.186 7 L HN 0.607 8.658 8.230 -0.109 0.114 0.453 8 N N 6.126 124.749 118.700 -0.128 0.000 2.451 8 N HA 0.104 4.801 4.740 -0.071 0.000 0.264 8 N C -0.085 175.380 175.510 -0.076 0.000 1.167 8 N CA -0.911 52.084 53.050 -0.093 0.000 0.898 8 N CB -0.141 38.285 38.487 -0.103 0.000 1.176 8 N HN -0.031 8.241 8.380 -0.181 0.000 0.507 9 G N -1.433 107.329 108.800 -0.062 0.000 2.414 9 G HA2 -0.141 3.790 3.960 -0.049 0.000 0.236 9 G HA3 -0.141 3.911 3.960 -0.026 -0.108 0.236 9 G C -0.550 174.332 174.900 -0.029 0.000 1.293 9 G CA -0.130 44.946 45.100 -0.041 0.000 0.869 9 G HN -0.600 7.565 8.290 -0.060 0.090 0.556 10 K N 3.895 124.281 120.400 -0.023 0.000 2.217 10 K HA -0.219 4.089 4.320 -0.019 0.000 0.202 10 K C 1.044 177.638 176.600 -0.010 0.000 1.051 10 K CA 2.755 59.032 56.287 -0.017 0.000 0.952 10 K CB 0.236 32.728 32.500 -0.013 0.000 0.736 10 K HN 0.448 8.684 8.250 -0.023 0.000 0.453 11 T N -3.942 110.607 114.554 -0.007 0.000 3.040 11 T HA -0.037 4.311 4.350 -0.003 0.000 0.250 11 T C -0.250 174.449 174.700 -0.002 0.000 1.058 11 T CA 0.895 62.993 62.100 -0.003 0.000 0.988 11 T CB 0.368 69.235 68.868 -0.001 0.000 0.993 11 T HN -0.004 8.206 8.240 -0.008 0.025 0.519 12 L N 0.845 122.066 121.223 -0.003 0.000 2.641 12 L HA 0.243 4.585 4.340 0.004 0.000 0.261 12 L C -2.453 174.417 176.870 -0.000 0.000 0.926 12 L CA 0.377 55.219 54.840 0.003 0.000 0.917 12 L CB 3.589 45.655 42.059 0.012 0.000 1.361 12 L HN -0.880 7.162 8.230 -0.008 0.183 0.417 13 K N 4.135 124.535 120.400 -0.000 0.000 2.270 13 K HA 0.724 5.203 4.320 -0.019 -0.171 0.255 13 K C -0.951 175.652 176.600 0.004 0.000 0.936 13 K CA -1.453 54.829 56.287 -0.009 0.000 0.809 13 K CB 1.858 34.347 32.500 -0.017 0.000 1.131 13 K HN 0.111 8.363 8.250 0.003 0.000 0.427 14 G N 2.468 111.268 108.800 -0.001 0.000 2.731 14 G HA2 0.342 4.308 3.960 0.010 0.000 0.309 14 G HA3 0.342 4.330 3.960 0.047 0.000 0.309 14 G C -2.926 171.961 174.900 -0.022 0.000 1.273 14 G CA -0.415 44.692 45.100 0.012 0.000 0.798 14 G HN 0.045 8.211 8.290 -0.019 0.112 0.509 15 E N -3.110 117.074 120.200 -0.026 0.000 2.649 15 E HA 0.178 4.579 4.350 -0.109 -0.115 0.308 15 E C -2.276 174.282 176.600 -0.070 0.000 1.017 15 E CA -0.362 55.996 56.400 -0.070 0.000 0.848 15 E CB 2.641 32.306 29.700 -0.057 0.000 1.240 15 E HN 0.126 8.485 8.360 -0.001 0.000 0.421 16 T N 1.390 115.884 114.554 -0.099 0.000 2.894 16 T HA 0.255 4.585 4.350 -0.033 0.000 0.309 16 T C -1.741 173.024 174.700 0.109 0.000 1.208 16 T CA -1.536 60.530 62.100 -0.057 0.000 1.016 16 T CB 2.471 71.191 68.868 -0.245 0.000 1.192 16 T HN -0.053 8.105 8.240 -0.138 0.000 0.491 17 T N 3.474 118.096 114.554 0.114 0.000 2.829 17 T HA 0.895 5.663 4.350 0.390 -0.184 0.282 17 T C -0.325 174.452 174.700 0.128 0.000 0.990 17 T CA -1.651 60.578 62.100 0.215 0.000 1.028 17 T CB 1.733 70.665 68.868 0.107 0.000 0.951 17 T HN 0.083 8.349 8.240 0.044 0.000 0.460 18 T N 4.218 118.844 114.554 0.120 0.000 2.893 18 T HA 0.264 4.514 4.350 -0.166 0.000 0.291 18 T C -1.584 173.079 174.700 -0.063 0.000 1.028 18 T CA -1.634 60.333 62.100 -0.222 0.000 0.995 18 T CB 2.789 71.093 68.868 -0.941 0.000 1.051 18 T HN 0.006 8.520 8.240 0.457 0.000 0.470 19 E N 5.886 126.046 120.200 -0.066 0.000 2.194 19 E HA 0.145 4.645 4.350 0.023 -0.136 0.284 19 E C -1.237 175.378 176.600 0.024 0.000 1.035 19 E CA -0.231 56.167 56.400 -0.002 0.000 0.836 19 E CB 0.876 30.567 29.700 -0.016 0.000 1.070 19 E HN 0.349 8.651 8.360 -0.097 0.000 0.401 20 A N 4.894 127.798 122.820 0.141 0.000 2.498 20 A HA 0.214 4.577 4.320 0.072 0.000 0.298 20 A C -1.621 176.094 177.584 0.217 0.000 1.075 20 A CA -0.414 51.726 52.037 0.171 0.000 0.714 20 A CB 2.203 21.338 19.000 0.225 0.000 1.299 20 A HN 0.189 8.448 8.150 0.181 0.000 0.407 21 V N -0.969 119.033 119.914 0.147 0.000 2.878 21 V HA -0.039 4.156 4.120 0.126 0.000 0.250 21 V C -1.591 174.609 176.094 0.177 0.000 1.075 21 V CA 1.666 64.046 62.300 0.133 0.000 1.096 21 V CB 0.557 32.426 31.823 0.076 0.000 0.724 21 V HN 0.098 8.350 8.190 0.102 0.000 0.467 22 D N -3.599 116.908 120.400 0.179 0.000 2.652 22 D HA 0.044 4.806 4.640 0.203 0.000 0.285 22 D C -0.724 175.672 176.300 0.160 0.000 1.173 22 D CA -1.564 52.537 54.000 0.168 0.000 0.981 22 D CB 1.229 42.086 40.800 0.094 0.000 1.440 22 D HN -0.749 7.713 8.370 0.154 0.000 0.485 23 A N -1.498 121.403 122.820 0.135 0.000 1.898 23 A HA -0.097 4.398 4.320 0.292 0.000 0.214 23 A C 1.594 179.300 177.584 0.204 0.000 1.183 23 A CA 2.464 54.632 52.037 0.219 0.000 0.622 23 A CB -0.329 18.705 19.000 0.055 0.000 0.824 23 A HN 0.315 8.526 8.150 0.101 0.000 0.444 24 A N -1.990 120.891 122.820 0.102 0.000 1.873 24 A HA -0.296 4.067 4.320 0.072 0.000 0.218 24 A C 2.068 179.669 177.584 0.029 0.000 1.193 24 A CA 3.311 55.385 52.037 0.061 0.000 0.629 24 A CB -1.134 17.882 19.000 0.028 0.000 0.826 24 A HN 0.293 8.487 8.150 0.073 0.000 0.447 25 T N -0.984 113.584 114.554 0.022 0.000 2.915 25 T HA -0.270 4.059 4.350 -0.035 0.000 0.269 25 T C 1.471 176.134 174.700 -0.061 0.000 1.071 25 T CA 2.905 64.995 62.100 -0.018 0.000 1.132 25 T CB -0.474 68.394 68.868 -0.001 0.000 0.878 25 T HN -0.628 7.812 8.240 0.041 -0.175 0.479 26 A N 1.175 123.977 122.820 -0.031 0.000 1.929 26 A HA -0.195 3.997 4.320 -0.213 0.000 0.216 26 A C 1.904 179.308 177.584 -0.299 0.000 1.176 26 A CA 3.204 55.149 52.037 -0.153 0.000 0.628 26 A CB -0.877 18.078 19.000 -0.075 0.000 0.816 26 A HN -0.563 7.473 8.150 0.042 0.138 0.444 27 E N -1.819 118.299 120.200 -0.136 0.000 2.110 27 E HA -0.437 3.712 4.350 -0.336 0.000 0.193 27 E C 2.787 179.189 176.600 -0.330 0.000 0.988 27 E CA 3.197 59.474 56.400 -0.206 0.000 0.804 27 E CB -0.128 29.572 29.700 0.001 0.000 0.745 27 E HN 0.182 8.478 8.360 0.039 0.087 0.458 28 K N -0.779 119.491 120.400 -0.216 0.000 2.098 28 K HA -0.172 4.000 4.320 -0.248 0.000 0.203 28 K C 2.437 178.933 176.600 -0.173 0.000 1.051 28 K CA 2.981 59.148 56.287 -0.199 0.000 0.957 28 K CB -0.001 32.422 32.500 -0.128 0.000 0.738 28 K HN -0.777 7.372 8.250 -0.149 0.011 0.447 29 V N 0.758 120.558 119.914 -0.190 0.000 2.233 29 V HA -0.465 3.564 4.120 -0.152 0.000 0.247 29 V C 1.862 177.841 176.094 -0.192 0.000 1.050 29 V CA 4.364 66.532 62.300 -0.220 0.000 1.010 29 V CB -0.299 31.323 31.823 -0.336 0.000 0.637 29 V HN 0.098 8.067 8.190 -0.191 0.107 0.444 30 F N -2.337 117.518 119.950 -0.158 0.000 2.134 30 F HA -0.408 4.138 4.527 0.031 0.000 0.299 30 F C 1.886 177.777 175.800 0.151 0.000 1.097 30 F CA 3.856 61.846 58.000 -0.018 0.000 1.264 30 F CB -0.623 38.316 39.000 -0.103 0.000 1.001 30 F HN -0.212 7.922 8.300 -0.277 0.000 0.479 31 K N -0.245 120.184 120.400 0.049 0.000 2.113 31 K HA -0.492 3.963 4.320 0.226 0.000 0.208 31 K C 2.184 178.843 176.600 0.099 0.000 1.047 31 K CA 3.547 59.794 56.287 -0.066 0.000 0.928 31 K CB -0.410 31.786 32.500 -0.505 0.000 0.716 31 K HN -0.480 7.664 8.250 -0.177 0.000 0.446 32 Q N -2.642 117.186 119.800 0.046 0.000 2.224 32 Q HA -0.282 4.069 4.340 0.019 0.000 0.203 32 Q C 2.319 178.384 176.000 0.107 0.000 0.970 32 Q CA 2.684 58.514 55.803 0.045 0.000 0.865 32 Q CB -0.068 28.671 28.738 0.001 0.000 0.922 32 Q HN -0.030 8.132 8.270 -0.010 0.102 0.445 33 Y N 0.975 121.322 120.300 0.078 0.000 2.176 33 Y HA -0.159 4.426 4.550 0.059 0.000 0.291 33 Y C 1.916 177.895 175.900 0.133 0.000 1.122 33 Y CA 2.648 60.809 58.100 0.101 0.000 1.128 33 Y CB 0.180 38.726 38.460 0.143 0.000 1.005 33 Y HN -0.284 8.019 8.280 0.310 0.163 0.509 34 A N -1.245 121.864 122.820 0.482 0.000 2.042 34 A HA -0.524 3.997 4.320 0.335 0.000 0.222 34 A C 1.706 179.366 177.584 0.126 0.000 1.167 34 A CA 3.094 55.330 52.037 0.332 0.000 0.649 34 A CB -1.197 18.066 19.000 0.438 0.000 0.809 34 A HN 0.462 8.992 8.150 0.632 0.000 0.457 35 N N -3.162 115.601 118.700 0.105 0.000 2.244 35 N HA -0.260 4.518 4.740 0.064 0.000 0.183 35 N C 0.892 176.379 175.510 -0.039 0.000 1.016 35 N CA 2.277 55.351 53.050 0.040 0.000 0.866 35 N CB 0.204 38.711 38.487 0.034 0.000 0.980 35 N HN -0.535 7.905 8.380 0.153 0.031 0.430 36 D N -2.294 118.030 120.400 -0.128 0.000 2.371 36 D HA -0.085 4.486 4.640 -0.115 0.000 0.234 36 D C 0.177 176.374 176.300 -0.172 0.000 1.049 36 D CA 1.558 55.449 54.000 -0.182 0.000 0.907 36 D CB -0.002 40.614 40.800 -0.307 0.000 0.891 36 D HN 0.121 8.260 8.370 -0.152 0.140 0.531 37 N N -3.239 115.389 118.700 -0.120 0.000 2.272 37 N HA 0.168 4.866 4.740 -0.070 0.000 0.228 37 N C -0.075 175.424 175.510 -0.018 0.000 1.206 37 N CA 0.356 53.366 53.050 -0.067 0.000 0.855 37 N CB 2.891 41.349 38.487 -0.048 0.000 1.248 37 N HN -0.489 7.606 8.380 -0.088 0.232 0.476 38 G N -0.486 108.315 108.800 0.001 0.000 2.580 38 G HA2 -0.231 3.744 3.960 0.025 0.000 0.204 38 G HA3 -0.231 3.735 3.960 0.010 0.000 0.204 38 G C -1.244 173.678 174.900 0.037 0.000 1.107 38 G CA -0.108 45.004 45.100 0.020 0.000 0.881 38 G HN -0.066 8.129 8.290 0.002 0.096 0.497 39 V N 0.751 120.705 119.914 0.066 0.000 2.327 39 V HA 0.131 4.437 4.120 0.037 -0.164 0.272 39 V C -1.941 174.236 176.094 0.138 0.000 1.019 39 V CA -1.186 61.154 62.300 0.066 0.000 0.814 39 V CB 0.095 31.943 31.823 0.043 0.000 1.040 39 V HN -0.532 7.707 8.190 0.082 0.000 0.440 40 D N 7.561 128.038 120.400 0.129 0.000 2.620 40 D HA 0.174 5.039 4.640 0.375 0.000 0.252 40 D C -1.288 175.111 176.300 0.166 0.000 1.207 40 D CA -0.351 53.778 54.000 0.216 0.000 0.884 40 D CB 2.467 43.364 40.800 0.162 0.000 1.262 40 D HN 0.032 8.452 8.370 0.083 0.000 0.552 41 G N 1.768 110.703 108.800 0.226 0.000 3.331 41 G HA2 0.141 4.179 3.960 0.129 0.000 0.153 41 G HA3 0.141 4.141 3.960 0.067 0.000 0.153 41 G C -1.676 173.353 174.900 0.214 0.000 1.216 41 G CA 0.679 45.865 45.100 0.143 0.000 1.426 41 G HN -0.002 8.526 8.290 0.398 0.000 0.705 42 E N 1.596 121.855 120.200 0.098 0.000 2.242 42 E HA 0.295 4.791 4.350 0.244 0.000 0.275 42 E C -1.073 175.559 176.600 0.054 0.000 1.002 42 E CA -0.916 55.569 56.400 0.142 0.000 0.841 42 E CB 1.956 31.689 29.700 0.054 0.000 1.109 42 E HN -0.300 8.065 8.360 0.007 0.000 0.394 43 W N 0.749 122.085 121.300 0.060 0.000 2.785 43 W HA 0.283 4.993 4.660 0.083 0.000 0.333 43 W C -0.183 176.390 176.519 0.090 0.000 1.062 43 W CA -0.805 56.596 57.345 0.092 0.000 1.233 43 W CB 2.619 32.158 29.460 0.132 0.000 1.413 43 W HN 0.225 8.640 8.180 0.391 0.000 0.489 44 T N 0.349 115.028 114.554 0.208 0.000 2.926 44 T HA 0.335 4.766 4.350 0.135 0.000 0.289 44 T C -2.306 172.408 174.700 0.024 0.000 1.054 44 T CA -1.942 60.223 62.100 0.108 0.000 1.015 44 T CB 2.152 71.022 68.868 0.004 0.000 1.167 44 T HN 0.967 9.176 8.240 0.116 0.101 0.526 45 Y N -0.370 119.807 120.300 -0.205 0.000 2.396 45 Y HA 0.089 4.106 4.550 -0.888 0.000 0.332 45 Y C -1.909 173.807 175.900 -0.307 0.000 1.034 45 Y CA -0.329 57.465 58.100 -0.510 0.000 1.057 45 Y CB 3.500 41.656 38.460 -0.506 0.000 1.220 45 Y HN 0.071 8.383 8.280 0.053 0.000 0.440 46 D N 8.882 129.248 120.400 -0.057 0.000 2.622 46 D HA 0.147 4.816 4.640 0.048 0.000 0.262 46 D C -0.431 175.974 176.300 0.175 0.000 1.189 46 D CA -1.748 52.279 54.000 0.045 0.000 0.985 46 D CB -0.182 40.597 40.800 -0.035 0.000 0.994 46 D HN 0.005 8.114 8.370 -0.434 0.000 0.513 47 D N 4.026 124.575 120.400 0.249 0.000 2.392 47 D HA -0.145 4.722 4.640 0.377 0.000 0.228 47 D C 0.197 176.563 176.300 0.110 0.000 1.003 47 D CA 1.238 55.356 54.000 0.196 0.000 0.917 47 D CB 0.002 40.785 40.800 -0.028 0.000 0.890 47 D HN -0.205 8.283 8.370 0.197 0.000 0.532 48 A N -1.763 121.105 122.820 0.079 0.000 2.081 48 A HA 0.127 4.471 4.320 0.040 0.000 0.214 48 A C 0.638 178.252 177.584 0.050 0.000 1.158 48 A CA 1.632 53.697 52.037 0.047 0.000 0.724 48 A CB 0.957 19.972 19.000 0.026 0.000 0.826 48 A HN -0.471 7.796 8.150 0.080 -0.069 0.463 49 T N -6.635 107.957 114.554 0.064 0.000 3.488 49 T HA 0.043 4.419 4.350 0.044 0.000 0.312 49 T C -0.484 174.261 174.700 0.075 0.000 0.931 49 T CA -0.493 61.637 62.100 0.051 0.000 0.982 49 T CB 1.628 70.512 68.868 0.026 0.000 1.198 49 T HN -0.384 7.873 8.240 0.079 0.030 0.545 50 K N -0.415 120.071 120.400 0.144 0.000 3.619 50 K HA -0.468 4.123 4.320 0.452 0.000 0.275 50 K C -2.157 174.546 176.600 0.170 0.000 0.993 50 K CA 1.157 57.590 56.287 0.244 0.000 0.787 50 K CB -2.558 30.007 32.500 0.108 0.000 1.431 50 K HN -0.141 8.206 8.250 0.163 0.000 0.451 51 T N -0.394 114.196 114.554 0.059 0.000 2.965 51 T HA 0.389 4.950 4.350 0.042 -0.186 0.306 51 T C -1.098 173.487 174.700 -0.192 0.000 0.991 51 T CA -0.790 61.298 62.100 -0.020 0.000 1.001 51 T CB 1.309 70.159 68.868 -0.030 0.000 0.984 51 T HN -0.586 7.672 8.240 0.030 0.000 0.446 52 F N 7.287 127.045 119.950 -0.321 0.000 2.403 52 F HA -0.112 4.114 4.527 -0.502 0.000 0.320 52 F C -0.129 175.445 175.800 -0.376 0.000 1.176 52 F CA 1.377 59.094 58.000 -0.471 0.000 1.206 52 F CB 2.013 40.592 39.000 -0.702 0.000 1.235 52 F HN 0.734 8.928 8.300 0.011 0.112 0.565 53 T N 1.622 116.131 114.554 -0.074 0.000 3.097 53 T HA 0.220 4.648 4.350 -0.225 -0.212 0.332 53 T C -2.379 172.159 174.700 -0.269 0.000 1.269 53 T CA 0.077 62.071 62.100 -0.178 0.000 1.076 53 T CB 3.042 71.823 68.868 -0.146 0.000 1.209 53 T HN -0.014 8.267 8.240 0.067 0.000 0.474 54 V N 5.151 124.793 119.914 -0.455 0.000 3.007 54 V HA 0.677 4.490 4.120 -0.678 -0.100 0.311 54 V C -2.748 173.079 176.094 -0.445 0.000 1.120 54 V CA -2.581 59.273 62.300 -0.745 0.000 0.980 54 V CB 4.361 35.240 31.823 -1.574 0.000 1.033 54 V HN 0.558 8.519 8.190 -0.382 0.000 0.429 55 T N 7.479 121.814 114.554 -0.365 0.000 3.050 55 T HA 0.386 4.627 4.350 -0.182 0.000 0.310 55 T C -0.911 173.705 174.700 -0.140 0.000 0.978 55 T CA -1.107 60.875 62.100 -0.197 0.000 1.013 55 T CB 1.797 70.587 68.868 -0.129 0.000 1.000 55 T HN 0.287 8.273 8.240 -0.423 0.000 0.447 56 E N 0.000 120.138 120.200 -0.104 0.000 0.000 56 E HA 0.000 4.333 4.350 -0.029 0.000 0.000 56 E CA 0.000 56.374 56.400 -0.044 0.000 0.000 56 E CB 0.000 29.685 29.700 -0.025 0.000 0.000 56 E HN 0.000 8.294 8.360 -0.110 0.000 0.000