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 1q10_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQYKVILNGK TLKGETTTEA VDAATAEKVV KQFFNDNGVD 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 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.369 176.300 0.114 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 Q N 1.118 120.882 119.800 -0.059 0.000 2.245 2 Q HA 0.248 4.686 4.340 0.162 0.000 0.256 2 Q C -1.604 174.308 176.000 -0.146 0.000 0.942 2 Q CA -0.696 55.114 55.803 0.011 0.000 0.896 2 Q CB 2.652 31.372 28.738 -0.029 0.000 1.272 2 Q HN 0.020 8.202 8.270 -0.147 0.000 0.442 3 Y N 3.978 124.256 120.300 -0.038 0.000 2.499 3 Y HA 0.191 4.727 4.550 -0.024 0.000 0.347 3 Y C -1.581 174.296 175.900 -0.039 0.000 0.987 3 Y CA -1.600 56.480 58.100 -0.032 0.000 1.044 3 Y CB 3.341 41.783 38.460 -0.029 0.000 1.245 3 Y HN 0.662 9.129 8.280 0.312 0.000 0.461 4 K N 3.292 123.751 120.400 0.098 0.000 2.292 4 K HA 0.221 4.675 4.320 0.030 -0.116 0.270 4 K C -1.215 175.421 176.600 0.061 0.000 1.062 4 K CA -0.745 55.571 56.287 0.048 0.000 0.916 4 K CB 0.660 33.170 32.500 0.016 0.000 1.166 4 K HN 0.208 8.509 8.250 0.084 0.000 0.458 5 V N 7.835 127.776 119.914 0.045 0.000 2.439 5 V HA 0.118 4.279 4.120 0.069 0.000 0.282 5 V C -1.264 174.864 176.094 0.057 0.000 1.039 5 V CA -1.136 61.198 62.300 0.057 0.000 0.913 5 V CB 1.840 33.696 31.823 0.055 0.000 0.983 5 V HN 0.960 9.059 8.190 0.021 0.104 0.460 6 I N 6.712 127.317 120.570 0.058 0.000 2.330 6 I HA 0.194 4.390 4.170 0.044 0.000 0.289 6 I C -0.299 175.846 176.117 0.047 0.000 1.001 6 I CA -0.754 60.573 61.300 0.046 0.000 1.193 6 I CB 0.785 38.804 38.000 0.030 0.000 1.345 6 I HN 0.446 8.691 8.210 0.060 0.000 0.461 7 L N 8.942 130.194 121.223 0.049 0.000 2.397 7 L HA 0.146 4.480 4.340 -0.010 0.000 0.263 7 L C -1.338 175.528 176.870 -0.008 0.000 1.136 7 L CA -1.265 53.584 54.840 0.015 0.000 1.019 7 L CB -1.745 40.340 42.059 0.043 0.000 1.352 7 L HN -0.156 8.107 8.230 0.055 0.000 0.420 8 N N 3.191 121.882 118.700 -0.014 0.000 2.437 8 N HA 0.004 4.739 4.740 -0.008 0.000 0.243 8 N C -0.888 174.606 175.510 -0.028 0.000 1.041 8 N CA -0.023 53.018 53.050 -0.014 0.000 0.940 8 N CB 0.832 39.315 38.487 -0.006 0.000 1.133 8 N HN -0.439 7.933 8.380 -0.013 0.000 0.506 9 G N 4.844 113.628 108.800 -0.028 0.000 3.075 9 G HA2 0.345 4.283 3.960 -0.037 0.000 0.253 9 G HA3 0.345 4.295 3.960 -0.039 -0.014 0.253 9 G C -1.208 173.679 174.900 -0.022 0.000 1.353 9 G CA -0.904 44.177 45.100 -0.032 0.000 1.051 9 G HN 0.340 8.539 8.290 -0.021 0.079 0.553 10 K N -1.934 118.453 120.400 -0.022 0.000 2.063 10 K HA -0.025 4.287 4.320 -0.013 0.000 0.204 10 K C 2.004 178.595 176.600 -0.014 0.000 1.039 10 K CA 2.414 58.692 56.287 -0.016 0.000 0.957 10 K CB 0.387 32.878 32.500 -0.016 0.000 0.764 10 K HN 0.047 8.281 8.250 -0.026 0.000 0.447 11 T N -2.961 111.583 114.554 -0.017 0.000 3.081 11 T HA -0.017 4.326 4.350 -0.011 0.000 0.250 11 T C -0.748 173.942 174.700 -0.016 0.000 1.100 11 T CA 0.546 62.637 62.100 -0.015 0.000 1.038 11 T CB 0.231 69.089 68.868 -0.018 0.000 0.962 11 T HN -0.240 7.988 8.240 -0.020 0.000 0.516 12 L N 0.423 121.635 121.223 -0.018 0.000 2.431 12 L HA 0.224 4.556 4.340 -0.014 0.000 0.266 12 L C -2.680 174.182 176.870 -0.014 0.000 0.978 12 L CA -0.036 54.793 54.840 -0.018 0.000 0.822 12 L CB 3.171 45.215 42.059 -0.026 0.000 1.310 12 L HN -0.717 7.521 8.230 -0.020 -0.020 0.409 13 K N 2.707 123.105 120.400 -0.004 0.000 2.527 13 K HA 0.867 5.381 4.320 -0.003 -0.196 0.260 13 K C -1.013 175.595 176.600 0.013 0.000 0.937 13 K CA -1.210 55.078 56.287 0.002 0.000 0.826 13 K CB 3.655 36.157 32.500 0.004 0.000 1.359 13 K HN 0.146 8.395 8.250 -0.001 0.000 0.434 14 G N 1.115 109.927 108.800 0.019 0.000 2.428 14 G HA2 0.065 4.041 3.960 0.026 0.000 0.304 14 G HA3 0.065 4.047 3.960 0.037 0.000 0.304 14 G C -2.847 172.073 174.900 0.033 0.000 1.303 14 G CA 0.618 45.735 45.100 0.029 0.000 0.825 14 G HN -0.179 8.120 8.290 0.016 0.000 0.484 15 E N -0.947 119.274 120.200 0.035 0.000 2.308 15 E HA 0.603 5.088 4.350 0.036 -0.113 0.275 15 E C -1.398 175.215 176.600 0.022 0.000 0.890 15 E CA -0.888 55.529 56.400 0.030 0.000 0.754 15 E CB 4.226 33.937 29.700 0.019 0.000 1.207 15 E HN 0.075 8.456 8.360 0.035 0.000 0.426 16 T N 2.725 117.286 114.554 0.012 0.000 2.865 16 T HA 0.432 4.757 4.350 -0.041 0.000 0.294 16 T C -2.240 172.427 174.700 -0.055 0.000 1.119 16 T CA -2.516 59.561 62.100 -0.038 0.000 1.007 16 T CB 1.910 70.734 68.868 -0.074 0.000 1.225 16 T HN 1.103 9.242 8.240 0.024 0.115 0.515 17 T N 0.815 115.307 114.554 -0.103 0.000 3.011 17 T HA 0.635 5.135 4.350 -0.031 -0.169 0.303 17 T C -0.958 173.672 174.700 -0.116 0.000 0.997 17 T CA -0.936 61.121 62.100 -0.070 0.000 1.007 17 T CB 2.371 71.217 68.868 -0.038 0.000 1.017 17 T HN -0.100 8.051 8.240 -0.148 0.000 0.443 18 T N 4.275 118.777 114.554 -0.087 0.000 2.895 18 T HA 0.244 4.500 4.350 -0.157 0.000 0.283 18 T C -1.778 172.923 174.700 0.002 0.000 1.014 18 T CA -1.626 60.408 62.100 -0.110 0.000 1.037 18 T CB 1.920 70.686 68.868 -0.171 0.000 1.006 18 T HN -0.048 8.174 8.240 -0.030 0.000 0.468 19 E N 8.041 128.235 120.200 -0.010 0.000 2.113 19 E HA 0.385 4.938 4.350 0.132 -0.124 0.273 19 E C -1.873 174.743 176.600 0.028 0.000 0.924 19 E CA -1.273 55.156 56.400 0.050 0.000 0.764 19 E CB 1.533 31.246 29.700 0.022 0.000 1.104 19 E HN 0.336 8.665 8.360 -0.052 0.000 0.406 20 A N 5.929 128.793 122.820 0.073 0.000 2.549 20 A HA 0.406 4.725 4.320 -0.002 0.000 0.297 20 A C -1.262 176.369 177.584 0.078 0.000 1.061 20 A CA -0.890 51.149 52.037 0.003 0.000 0.690 20 A CB 2.767 21.689 19.000 -0.129 0.000 1.287 20 A HN 0.501 8.778 8.150 0.212 0.000 0.402 21 V N -0.861 119.076 119.914 0.038 0.000 2.660 21 V HA -0.389 3.773 4.120 0.071 0.000 0.257 21 V C -0.050 176.100 176.094 0.094 0.000 1.088 21 V CA 2.098 64.433 62.300 0.059 0.000 1.106 21 V CB -0.040 31.798 31.823 0.025 0.000 0.686 21 V HN 0.483 8.678 8.190 0.009 0.000 0.481 22 D N -6.924 113.504 120.400 0.046 0.000 2.665 22 D HA 0.356 5.154 4.640 0.264 0.000 0.287 22 D C -0.855 175.291 176.300 -0.257 0.000 1.266 22 D CA -1.428 52.611 54.000 0.065 0.000 0.830 22 D CB 1.664 42.483 40.800 0.032 0.000 1.356 22 D HN -0.247 8.056 8.370 -0.031 0.048 0.437 23 A N -1.383 121.326 122.820 -0.185 0.000 1.908 23 A HA -0.364 3.169 4.320 -1.313 0.000 0.218 23 A C 1.392 178.777 177.584 -0.332 0.000 1.181 23 A CA 3.565 55.331 52.037 -0.451 0.000 0.627 23 A CB -0.555 18.449 19.000 0.008 0.000 0.818 23 A HN 0.374 8.580 8.150 0.094 0.000 0.445 24 A N -0.680 122.043 122.820 -0.162 0.000 1.858 24 A HA -0.255 4.007 4.320 -0.095 0.000 0.216 24 A C 1.910 179.413 177.584 -0.134 0.000 1.190 24 A CA 2.994 54.964 52.037 -0.111 0.000 0.617 24 A CB -0.835 18.131 19.000 -0.056 0.000 0.827 24 A HN 0.071 8.240 8.150 -0.104 -0.081 0.443 25 T N -0.971 113.502 114.554 -0.136 0.000 2.665 25 T HA -0.537 3.765 4.350 -0.081 0.000 0.268 25 T C 1.901 176.500 174.700 -0.169 0.000 1.035 25 T CA 4.252 66.281 62.100 -0.119 0.000 1.151 25 T CB -0.205 68.608 68.868 -0.091 0.000 0.862 25 T HN 0.365 9.067 8.240 -0.121 -0.535 0.438 26 A N 2.233 124.867 122.820 -0.309 0.000 1.865 26 A HA -0.341 3.830 4.320 -0.249 0.000 0.217 26 A C 1.647 179.097 177.584 -0.224 0.000 1.191 26 A CA 3.053 54.878 52.037 -0.353 0.000 0.623 26 A CB -0.962 17.571 19.000 -0.778 0.000 0.826 26 A HN 0.287 8.195 8.150 -0.403 -0.000 0.444 27 E N -1.282 118.795 120.200 -0.207 0.000 2.070 27 E HA -0.422 3.888 4.350 -0.067 0.000 0.197 27 E C 2.574 179.144 176.600 -0.050 0.000 1.004 27 E CA 3.354 59.698 56.400 -0.094 0.000 0.805 27 E CB -0.069 29.589 29.700 -0.071 0.000 0.744 27 E HN 0.369 8.389 8.360 -0.274 0.176 0.451 28 K N -1.629 118.734 120.400 -0.062 0.000 2.025 28 K HA -0.243 4.072 4.320 -0.008 0.000 0.207 28 K C 2.649 179.229 176.600 -0.032 0.000 1.049 28 K CA 2.295 58.563 56.287 -0.032 0.000 0.933 28 K CB -0.317 32.163 32.500 -0.034 0.000 0.714 28 K HN 0.326 8.332 8.250 -0.089 0.190 0.438 29 V N 0.641 120.518 119.914 -0.062 0.000 2.324 29 V HA -0.509 3.589 4.120 -0.037 0.000 0.250 29 V C 2.202 178.253 176.094 -0.072 0.000 1.060 29 V CA 4.581 66.844 62.300 -0.062 0.000 1.042 29 V CB -0.168 31.602 31.823 -0.088 0.000 0.650 29 V HN 0.443 8.460 8.190 -0.084 0.122 0.450 30 V N 0.005 119.858 119.914 -0.102 0.000 2.295 30 V HA -0.678 3.270 4.120 -0.287 0.000 0.246 30 V C 1.653 177.706 176.094 -0.068 0.000 1.049 30 V CA 4.614 66.823 62.300 -0.153 0.000 1.024 30 V CB -0.599 31.178 31.823 -0.076 0.000 0.648 30 V HN 0.466 8.481 8.190 -0.100 0.115 0.447 31 K N -0.616 119.813 120.400 0.049 0.000 2.074 31 K HA -0.486 3.984 4.320 0.250 0.000 0.209 31 K C 2.278 178.930 176.600 0.087 0.000 1.048 31 K CA 3.742 60.104 56.287 0.124 0.000 0.926 31 K CB -0.487 32.065 32.500 0.086 0.000 0.713 31 K HN -0.114 8.082 8.250 0.027 0.070 0.444 32 Q N -1.117 118.706 119.800 0.038 0.000 2.124 32 Q HA -0.270 4.092 4.340 0.036 0.000 0.202 32 Q C 2.073 178.086 176.000 0.022 0.000 0.977 32 Q CA 3.001 58.823 55.803 0.032 0.000 0.850 32 Q CB -0.577 28.174 28.738 0.021 0.000 0.901 32 Q HN -0.101 8.096 8.270 0.020 0.085 0.429 33 F N 0.973 120.791 119.950 -0.221 0.000 2.025 33 F HA -0.245 4.383 4.527 -0.229 -0.238 0.297 33 F C 2.068 177.705 175.800 -0.272 0.000 1.132 33 F CA 3.219 61.008 58.000 -0.352 0.000 1.191 33 F CB -0.160 38.436 39.000 -0.673 0.000 0.963 33 F HN -0.857 7.356 8.300 0.045 0.115 0.481 34 F N -3.371 116.640 119.950 0.101 0.000 2.146 34 F HA -0.404 4.069 4.527 -0.090 0.000 0.298 34 F C 2.433 178.234 175.800 0.002 0.000 1.096 34 F CA 2.577 60.584 58.000 0.013 0.000 1.275 34 F CB -1.037 38.017 39.000 0.089 0.000 1.008 34 F HN -0.133 7.957 8.300 -0.350 0.000 0.480 35 N N -0.159 118.645 118.700 0.174 0.000 2.137 35 N HA -0.366 4.444 4.740 0.116 0.000 0.190 35 N C 1.804 177.351 175.510 0.061 0.000 1.017 35 N CA 3.369 56.482 53.050 0.104 0.000 0.859 35 N CB -0.157 38.375 38.487 0.075 0.000 1.002 35 N HN 0.483 8.849 8.380 0.175 0.119 0.428 36 D N -1.591 118.819 120.400 0.016 0.000 2.327 36 D HA -0.011 4.640 4.640 0.020 0.000 0.205 36 D C 0.720 177.017 176.300 -0.005 0.000 0.989 36 D CA 2.234 56.231 54.000 -0.006 0.000 0.873 36 D CB 0.734 41.513 40.800 -0.036 0.000 0.955 36 D HN -0.031 8.129 8.370 -0.006 0.207 0.515 37 N N -0.608 118.061 118.700 -0.052 0.000 2.220 37 N HA -0.199 4.561 4.740 0.034 0.000 0.182 37 N C 1.913 177.585 175.510 0.271 0.000 1.023 37 N CA 1.830 54.888 53.050 0.014 0.000 0.856 37 N CB 0.171 38.520 38.487 -0.231 0.000 0.997 37 N HN -0.072 8.047 8.380 -0.082 0.212 0.429 38 G N 1.719 110.646 108.800 0.212 0.000 3.858 38 G HA2 -0.389 3.692 3.960 0.202 0.000 0.401 38 G HA3 -0.389 3.650 3.960 0.131 0.000 0.401 38 G C -0.094 174.912 174.900 0.177 0.000 0.864 38 G CA 2.156 47.371 45.100 0.193 0.000 0.718 38 G HN 0.558 8.822 8.290 0.179 0.134 1.399 39 V N -0.630 119.320 119.914 0.060 0.000 3.621 39 V HA 0.116 4.169 4.120 -0.113 0.000 0.285 39 V C 0.143 176.195 176.094 -0.070 0.000 1.346 39 V CA 0.892 63.165 62.300 -0.044 0.000 1.104 39 V CB -0.139 31.654 31.823 -0.049 0.000 0.913 39 V HN 0.203 8.426 8.190 0.056 0.000 0.432 40 D N -0.027 120.373 120.400 -0.000 0.000 2.563 40 D HA 0.103 4.712 4.640 -0.052 0.000 0.237 40 D C 0.002 176.331 176.300 0.049 0.000 1.282 40 D CA 0.047 54.042 54.000 -0.007 0.000 0.816 40 D CB 0.627 41.428 40.800 0.002 0.000 1.066 40 D HN -0.338 8.062 8.370 0.051 0.000 0.501 41 G N 0.472 109.362 108.800 0.151 0.000 2.599 41 G HA2 0.033 4.123 3.960 0.153 0.000 0.264 41 G HA3 0.033 4.353 3.960 0.416 -0.111 0.264 41 G C -1.214 173.893 174.900 0.346 0.000 1.200 41 G CA -0.330 44.933 45.100 0.272 0.000 0.896 41 G HN -0.754 7.640 8.290 0.174 0.000 0.536 42 E N 1.263 121.650 120.200 0.311 0.000 1.993 42 E HA 0.129 4.622 4.350 0.238 0.000 0.271 42 E C -0.840 176.008 176.600 0.412 0.000 1.008 42 E CA -1.068 55.501 56.400 0.282 0.000 0.814 42 E CB 0.194 29.979 29.700 0.141 0.000 1.098 42 E HN 0.349 8.831 8.360 0.204 0.000 0.407 43 W N 4.637 125.966 121.300 0.048 0.000 2.335 43 W HA 0.216 4.933 4.660 0.094 0.000 0.307 43 W C 0.511 177.109 176.519 0.131 0.000 1.117 43 W CA -2.349 55.055 57.345 0.098 0.000 1.228 43 W CB -0.217 29.312 29.460 0.115 0.000 1.240 43 W HN 0.110 8.610 8.180 0.532 0.000 0.468 44 T N 1.937 116.677 114.554 0.310 0.000 2.829 44 T HA 0.281 4.763 4.350 0.221 0.000 0.282 44 T C -1.427 173.422 174.700 0.248 0.000 0.990 44 T CA -1.138 61.096 62.100 0.224 0.000 1.028 44 T CB 2.220 71.162 68.868 0.123 0.000 0.951 44 T HN 0.101 8.487 8.240 0.243 0.000 0.460 45 Y N 5.670 125.964 120.300 -0.011 0.000 2.409 45 Y HA 0.295 4.608 4.550 -0.395 0.000 0.339 45 Y C -1.483 174.284 175.900 -0.221 0.000 1.033 45 Y CA -1.928 56.015 58.100 -0.262 0.000 1.094 45 Y CB 2.691 40.934 38.460 -0.361 0.000 1.210 45 Y HN 0.419 8.825 8.280 0.210 0.000 0.456 46 D N 7.625 127.553 120.400 -0.787 0.000 2.434 46 D HA 0.262 4.596 4.640 -0.509 0.000 0.275 46 D C -0.058 175.677 176.300 -0.942 0.000 1.172 46 D CA -1.634 51.972 54.000 -0.657 0.000 0.916 46 D CB 0.759 41.381 40.800 -0.296 0.000 1.041 46 D HN 0.573 8.511 8.370 -0.719 0.000 0.501 47 D N 5.738 125.436 120.400 -1.171 0.000 2.172 47 D HA -0.345 3.746 4.640 -0.916 0.000 0.196 47 D C 1.674 177.771 176.300 -0.337 0.000 0.999 47 D CA 3.870 57.415 54.000 -0.759 0.000 0.856 47 D CB -0.185 40.380 40.800 -0.392 0.000 0.934 47 D HN 0.452 8.162 8.370 -1.100 0.000 0.453 48 A N -2.416 120.241 122.820 -0.272 0.000 1.997 48 A HA -0.163 4.089 4.320 -0.113 0.000 0.221 48 A C 0.976 178.492 177.584 -0.112 0.000 1.172 48 A CA 2.412 54.359 52.037 -0.150 0.000 0.645 48 A CB -0.259 18.666 19.000 -0.125 0.000 0.813 48 A HN 0.296 8.241 8.150 -0.314 0.017 0.454 49 T N -8.016 106.455 114.554 -0.139 0.000 3.170 49 T HA 0.130 4.459 4.350 -0.036 0.000 0.288 49 T C -0.415 174.271 174.700 -0.024 0.000 0.992 49 T CA -1.297 60.765 62.100 -0.064 0.000 0.909 49 T CB 0.943 69.783 68.868 -0.047 0.000 1.133 49 T HN -0.215 7.825 8.240 -0.224 0.066 0.530 50 K N -0.847 119.518 120.400 -0.058 0.000 3.012 50 K HA -0.424 4.011 4.320 0.191 0.000 0.259 50 K C -1.089 175.660 176.600 0.248 0.000 0.989 50 K CA 1.611 57.977 56.287 0.131 0.000 0.728 50 K CB -2.916 29.687 32.500 0.172 0.000 1.260 50 K HN -0.073 7.925 8.250 -0.165 0.153 0.480 51 T N 0.268 114.875 114.554 0.089 0.000 2.863 51 T HA 0.191 4.793 4.350 0.419 0.000 0.285 51 T C -1.922 172.876 174.700 0.162 0.000 1.009 51 T CA -0.468 61.760 62.100 0.213 0.000 0.989 51 T CB 2.593 71.528 68.868 0.112 0.000 1.004 51 T HN -0.618 7.529 8.240 -0.122 0.021 0.455 52 F N 2.722 122.809 119.950 0.228 0.000 2.450 52 F HA 0.584 5.443 4.527 0.327 -0.136 0.332 52 F C 0.669 176.508 175.800 0.065 0.000 1.093 52 F CA -2.370 55.759 58.000 0.215 0.000 1.003 52 F CB 2.452 41.558 39.000 0.176 0.000 1.151 52 F HN 0.366 9.116 8.300 0.749 0.000 0.474 53 T N 3.584 118.258 114.554 0.200 0.000 2.912 53 T HA 0.247 4.633 4.350 0.061 0.000 0.326 53 T C -0.931 173.767 174.700 -0.002 0.000 1.080 53 T CA -1.167 60.978 62.100 0.076 0.000 1.000 53 T CB 0.107 69.011 68.868 0.060 0.000 1.008 53 T HN 1.119 9.385 8.240 0.230 0.112 0.473 54 V N 8.351 128.177 119.914 -0.146 0.000 2.387 54 V HA 0.015 3.940 4.120 -0.325 0.000 0.260 54 V C 0.229 176.226 176.094 -0.162 0.000 1.054 54 V CA -0.221 61.882 62.300 -0.328 0.000 0.967 54 V CB -1.125 30.289 31.823 -0.681 0.000 1.036 54 V HN 0.677 8.790 8.190 -0.128 0.000 0.481 55 T N 10.979 125.483 114.554 -0.082 0.000 2.743 55 T HA 0.124 4.476 4.350 0.003 0.000 0.292 55 T C -0.934 173.739 174.700 -0.044 0.000 0.972 55 T CA -0.521 61.565 62.100 -0.024 0.000 0.967 55 T CB 0.948 69.826 68.868 0.017 0.000 0.926 55 T HN -0.220 7.990 8.240 -0.051 0.000 0.459 56 E N 0.000 120.174 120.200 -0.043 0.000 0.000 56 E HA 0.000 4.269 4.350 -0.135 0.000 0.000 56 E CA 0.000 56.369 56.400 -0.052 0.000 0.000 56 E CB 0.000 29.721 29.700 0.034 0.000 0.000 56 E HN 0.000 8.371 8.360 0.018 0.000 0.000