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 2j53_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDAATK 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 4.444 4.480 -0.060 0.000 0.227 1 M C 0.000 176.225 176.300 -0.125 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 T N 5.361 119.809 114.554 -0.177 0.000 2.908 2 T HA -0.144 4.203 4.350 -0.005 0.000 0.301 2 T C -0.825 173.722 174.700 -0.255 0.000 1.019 2 T CA 1.469 63.499 62.100 -0.117 0.000 1.152 2 T CB -0.040 68.783 68.868 -0.076 0.000 0.966 2 T HN 0.155 8.307 8.240 -0.147 0.000 0.540 3 Y N 4.344 124.765 120.300 0.201 0.000 2.470 3 Y HA 0.138 4.912 4.550 0.372 0.000 0.341 3 Y C -2.227 173.947 175.900 0.456 0.000 1.021 3 Y CA -1.157 57.158 58.100 0.359 0.000 1.025 3 Y CB 5.044 43.731 38.460 0.380 0.000 1.266 3 Y HN 0.598 9.014 8.280 0.227 0.000 0.448 4 K N 2.882 123.665 120.400 0.638 0.000 2.422 4 K HA 0.591 5.351 4.320 0.558 -0.105 0.251 4 K C -2.951 173.711 176.600 0.103 0.000 0.933 4 K CA -1.492 55.041 56.287 0.409 0.000 0.798 4 K CB 4.418 37.062 32.500 0.241 0.000 1.238 4 K HN 0.479 9.143 8.250 0.690 0.000 0.428 5 L N 4.693 125.673 121.223 -0.405 0.000 2.408 5 L HA 0.661 4.993 4.340 -0.229 -0.129 0.268 5 L C -2.194 174.495 176.870 -0.302 0.000 0.986 5 L CA -1.698 52.762 54.840 -0.632 0.000 0.820 5 L CB 4.744 45.730 42.059 -1.789 0.000 1.303 5 L HN 0.858 8.965 8.230 -0.205 0.000 0.411 6 I N 3.762 124.226 120.570 -0.176 0.000 2.281 6 I HA 0.066 4.320 4.170 -0.064 -0.122 0.293 6 I C -0.736 175.301 176.117 -0.134 0.000 1.085 6 I CA -0.628 60.609 61.300 -0.104 0.000 1.257 6 I CB -0.539 37.420 38.000 -0.067 0.000 1.430 6 I HN 0.239 8.361 8.210 -0.148 0.000 0.489 7 L N 8.527 129.698 121.223 -0.087 0.000 2.415 7 L HA -0.004 4.236 4.340 -0.168 0.000 0.269 7 L C -1.464 175.359 176.870 -0.078 0.000 1.244 7 L CA -0.298 54.488 54.840 -0.089 0.000 1.113 7 L CB -0.775 41.289 42.059 0.008 0.000 1.352 7 L HN 0.630 8.837 8.230 -0.038 0.000 0.433 8 N N 3.068 121.703 118.700 -0.108 0.000 3.322 8 N HA 0.093 4.801 4.740 -0.055 0.000 0.290 8 N C 0.063 175.522 175.510 -0.084 0.000 1.297 8 N CA -1.631 51.372 53.050 -0.079 0.000 1.167 8 N CB -0.083 38.358 38.487 -0.076 0.000 1.434 8 N HN -0.303 7.963 8.380 -0.150 0.024 0.526 9 G N 2.178 110.933 108.800 -0.075 0.000 2.712 9 G HA2 -0.126 3.936 3.960 -0.060 0.000 0.258 9 G HA3 -0.126 3.793 3.960 -0.085 -0.011 0.258 9 G C -0.370 174.501 174.900 -0.048 0.000 1.241 9 G CA 0.021 45.081 45.100 -0.068 0.000 0.923 9 G HN 0.627 8.827 8.290 -0.064 0.051 0.548 10 K N -0.008 120.369 120.400 -0.039 0.000 1.991 10 K HA -0.260 4.042 4.320 -0.029 0.000 0.212 10 K C 2.416 179.003 176.600 -0.023 0.000 1.049 10 K CA 3.690 59.960 56.287 -0.028 0.000 0.932 10 K CB 0.148 32.635 32.500 -0.021 0.000 0.717 10 K HN 0.730 9.651 8.250 -0.040 -0.694 0.441 11 T N -4.680 109.861 114.554 -0.021 0.000 2.999 11 T HA 0.051 4.393 4.350 -0.014 0.000 0.247 11 T C -0.180 174.511 174.700 -0.015 0.000 1.012 11 T CA 0.875 62.966 62.100 -0.015 0.000 1.048 11 T CB 0.375 69.236 68.868 -0.012 0.000 1.020 11 T HN -0.245 7.982 8.240 -0.022 0.000 0.478 12 L N 3.653 124.864 121.223 -0.020 0.000 2.536 12 L HA 0.004 4.339 4.340 -0.009 0.000 0.282 12 L C -1.801 175.058 176.870 -0.018 0.000 1.147 12 L CA 0.098 54.927 54.840 -0.018 0.000 0.936 12 L CB 0.051 42.093 42.059 -0.028 0.000 1.279 12 L HN -0.165 8.051 8.230 -0.024 0.000 0.461 13 K N 5.713 126.108 120.400 -0.008 0.000 2.265 13 K HA 0.695 5.169 4.320 -0.019 -0.166 0.267 13 K C -0.270 176.336 176.600 0.011 0.000 0.994 13 K CA -1.386 54.897 56.287 -0.008 0.000 0.860 13 K CB 1.266 33.761 32.500 -0.008 0.000 1.099 13 K HN -0.338 7.910 8.250 -0.003 0.000 0.448 14 G N 3.950 112.760 108.800 0.017 0.000 2.768 14 G HA2 0.077 4.081 3.960 0.074 0.000 0.297 14 G HA3 0.077 4.061 3.960 0.040 0.000 0.297 14 G C -2.899 172.030 174.900 0.048 0.000 1.430 14 G CA 0.429 45.557 45.100 0.047 0.000 1.030 14 G HN 0.665 8.841 8.290 0.001 0.115 0.553 15 E N 2.848 123.077 120.200 0.049 0.000 2.242 15 E HA 0.340 4.705 4.350 0.025 0.000 0.275 15 E C -0.595 176.058 176.600 0.087 0.000 1.002 15 E CA -0.824 55.604 56.400 0.047 0.000 0.841 15 E CB 3.079 32.801 29.700 0.035 0.000 1.109 15 E HN 0.087 8.475 8.360 0.048 0.000 0.394 16 T N 1.925 116.547 114.554 0.114 0.000 2.923 16 T HA 0.385 4.816 4.350 0.135 0.000 0.311 16 T C -1.394 173.495 174.700 0.315 0.000 1.183 16 T CA -1.133 61.089 62.100 0.203 0.000 1.020 16 T CB 2.742 71.797 68.868 0.312 0.000 1.165 16 T HN 0.637 8.918 8.240 0.068 0.000 0.482 17 T N 0.709 115.426 114.554 0.272 0.000 2.924 17 T HA 0.684 5.421 4.350 0.476 -0.101 0.291 17 T C -1.334 173.475 174.700 0.183 0.000 1.045 17 T CA -1.944 60.342 62.100 0.310 0.000 1.015 17 T CB 2.624 71.589 68.868 0.162 0.000 1.103 17 T HN 0.066 8.402 8.240 0.160 0.000 0.496 18 T N -0.540 114.104 114.554 0.150 0.000 2.658 18 T HA 0.176 4.480 4.350 -0.077 0.000 0.306 18 T C -2.626 172.089 174.700 0.026 0.000 1.544 18 T CA -0.556 61.501 62.100 -0.072 0.000 0.991 18 T CB 1.036 69.627 68.868 -0.462 0.000 1.774 18 T HN 0.968 9.281 8.240 0.280 0.095 0.479 19 E N -0.848 119.338 120.200 -0.023 0.000 2.404 19 E HA 0.559 5.134 4.350 0.122 -0.152 0.264 19 E C -1.495 175.144 176.600 0.066 0.000 0.946 19 E CA -1.996 54.438 56.400 0.056 0.000 0.806 19 E CB 3.870 33.579 29.700 0.016 0.000 1.334 19 E HN 0.031 8.328 8.360 -0.104 0.000 0.429 20 A N -2.194 120.700 122.820 0.122 0.000 2.555 20 A HA 0.144 4.479 4.320 0.025 0.000 0.299 20 A C -2.153 175.515 177.584 0.139 0.000 0.962 20 A CA -0.337 51.757 52.037 0.094 0.000 0.646 20 A CB 1.323 20.360 19.000 0.061 0.000 1.327 20 A HN -0.117 8.178 8.150 0.126 -0.069 0.428 21 V N -4.988 114.975 119.914 0.082 0.000 2.223 21 V HA -0.187 3.981 4.120 0.080 0.000 0.244 21 V C -0.278 175.905 176.094 0.148 0.000 1.045 21 V CA 2.089 64.441 62.300 0.087 0.000 1.000 21 V CB 0.186 32.036 31.823 0.045 0.000 0.635 21 V HN 0.132 8.346 8.190 0.041 0.000 0.445 22 D N -3.372 117.106 120.400 0.129 0.000 2.627 22 D HA 0.047 4.828 4.640 0.236 0.000 0.259 22 D C 0.084 176.457 176.300 0.123 0.000 1.164 22 D CA -1.711 52.389 54.000 0.166 0.000 1.087 22 D CB 1.437 42.283 40.800 0.077 0.000 1.217 22 D HN -0.782 7.629 8.370 0.069 0.000 0.630 23 A N -2.153 120.685 122.820 0.030 0.000 2.030 23 A HA -0.124 3.543 4.320 -1.088 0.000 0.215 23 A C 1.086 178.514 177.584 -0.260 0.000 1.164 23 A CA 2.467 54.305 52.037 -0.332 0.000 0.697 23 A CB -0.486 18.455 19.000 -0.099 0.000 0.827 23 A HN 0.510 8.724 8.150 0.105 0.000 0.457 24 A N -0.304 122.439 122.820 -0.128 0.000 1.902 24 A HA -0.300 3.946 4.320 -0.124 0.000 0.217 24 A C 2.153 179.635 177.584 -0.171 0.000 1.181 24 A CA 2.853 54.816 52.037 -0.124 0.000 0.623 24 A CB -1.159 17.799 19.000 -0.069 0.000 0.818 24 A HN 0.111 8.268 8.150 -0.062 -0.045 0.443 25 T N 1.278 115.743 114.554 -0.148 0.000 2.708 25 T HA -0.401 3.871 4.350 -0.130 0.000 0.266 25 T C 1.587 176.151 174.700 -0.227 0.000 1.037 25 T CA 4.664 66.676 62.100 -0.146 0.000 1.146 25 T CB -0.492 68.323 68.868 -0.087 0.000 0.865 25 T HN 0.799 9.629 8.240 -0.109 -0.656 0.435 26 A N 2.430 125.060 122.820 -0.317 0.000 1.873 26 A HA -0.327 3.786 4.320 -0.345 0.000 0.218 26 A C 1.772 179.065 177.584 -0.484 0.000 1.193 26 A CA 3.387 55.162 52.037 -0.436 0.000 0.629 26 A CB -1.019 17.546 19.000 -0.726 0.000 0.826 26 A HN -0.575 7.392 8.150 -0.304 0.000 0.447 27 E N -1.564 118.234 120.200 -0.669 0.000 2.070 27 E HA -0.390 3.511 4.350 -0.748 0.000 0.197 27 E C 2.317 178.745 176.600 -0.286 0.000 1.004 27 E CA 3.447 59.501 56.400 -0.577 0.000 0.805 27 E CB -0.135 29.349 29.700 -0.360 0.000 0.744 27 E HN 0.127 7.988 8.360 -0.653 0.107 0.451 28 K N -0.506 119.741 120.400 -0.254 0.000 2.002 28 K HA -0.302 3.892 4.320 -0.210 0.000 0.209 28 K C 2.502 179.031 176.600 -0.117 0.000 1.048 28 K CA 3.314 59.491 56.287 -0.184 0.000 0.930 28 K CB -0.208 32.201 32.500 -0.152 0.000 0.714 28 K HN -0.232 7.787 8.250 -0.265 0.072 0.438 29 V N 0.392 120.215 119.914 -0.152 0.000 2.287 29 V HA -0.477 3.583 4.120 -0.100 0.000 0.248 29 V C 2.040 178.085 176.094 -0.081 0.000 1.053 29 V CA 4.487 66.694 62.300 -0.155 0.000 1.027 29 V CB -0.365 31.294 31.823 -0.273 0.000 0.646 29 V HN 0.447 8.405 8.190 -0.194 0.116 0.447 30 F N -0.939 118.979 119.950 -0.054 0.000 2.102 30 F HA -0.414 4.197 4.527 0.139 0.000 0.298 30 F C 2.080 178.044 175.800 0.273 0.000 1.105 30 F CA 3.682 61.737 58.000 0.092 0.000 1.239 30 F CB -0.535 38.456 39.000 -0.016 0.000 0.991 30 F HN 0.626 8.733 8.300 -0.118 0.123 0.474 31 K N 0.082 120.740 120.400 0.430 0.000 2.044 31 K HA -0.539 4.313 4.320 0.886 0.000 0.210 31 K C 2.108 178.847 176.600 0.231 0.000 1.049 31 K CA 3.998 60.491 56.287 0.342 0.000 0.927 31 K CB -0.143 32.211 32.500 -0.243 0.000 0.713 31 K HN 0.753 8.998 8.250 0.215 0.134 0.443 32 Q N -0.770 119.101 119.800 0.119 0.000 1.956 32 Q HA -0.356 4.017 4.340 0.054 0.000 0.208 32 Q C 1.962 178.042 176.000 0.133 0.000 0.998 32 Q CA 3.083 58.939 55.803 0.087 0.000 0.855 32 Q CB -0.608 28.158 28.738 0.047 0.000 0.928 32 Q HN 0.304 8.506 8.270 0.068 0.110 0.418 33 Y N 0.747 121.088 120.300 0.068 0.000 2.102 33 Y HA -0.494 4.084 4.550 0.046 0.000 0.280 33 Y C 1.569 177.539 175.900 0.117 0.000 1.178 33 Y CA 3.240 61.386 58.100 0.076 0.000 1.146 33 Y CB -0.415 38.086 38.460 0.068 0.000 0.968 33 Y HN -0.411 8.024 8.280 0.258 0.000 0.504 34 A N -1.972 120.892 122.820 0.072 0.000 1.865 34 A HA -0.536 3.650 4.320 -0.223 0.000 0.217 34 A C 2.125 179.676 177.584 -0.055 0.000 1.191 34 A CA 3.405 55.424 52.037 -0.029 0.000 0.623 34 A CB -1.069 18.053 19.000 0.203 0.000 0.826 34 A HN 0.751 9.004 8.150 0.358 0.112 0.444 35 N N -0.787 117.952 118.700 0.064 0.000 2.084 35 N HA -0.345 4.425 4.740 0.050 0.000 0.190 35 N C 2.805 178.291 175.510 -0.039 0.000 1.030 35 N CA 3.032 56.106 53.050 0.039 0.000 0.849 35 N CB 0.047 38.575 38.487 0.069 0.000 1.012 35 N HN 0.479 8.823 8.380 0.153 0.127 0.423 36 D N 1.380 121.745 120.400 -0.059 0.000 2.133 36 D HA -0.199 4.419 4.640 -0.036 0.000 0.195 36 D C 1.468 177.680 176.300 -0.148 0.000 0.997 36 D CA 2.910 56.865 54.000 -0.075 0.000 0.840 36 D CB -0.549 40.231 40.800 -0.033 0.000 0.947 36 D HN 0.718 8.937 8.370 -0.026 0.135 0.452 37 N N -3.455 115.060 118.700 -0.309 0.000 2.521 37 N HA -0.025 4.583 4.740 -0.220 0.000 0.188 37 N C 0.190 175.602 175.510 -0.164 0.000 1.146 37 N CA 0.443 53.307 53.050 -0.310 0.000 0.893 37 N CB 0.584 38.715 38.487 -0.594 0.000 0.975 37 N HN 0.213 8.138 8.380 -0.411 0.207 0.451 38 G N -1.218 107.514 108.800 -0.112 0.000 2.160 38 G HA2 -0.318 3.611 3.960 -0.052 0.000 0.244 38 G HA3 -0.318 3.658 3.960 -0.034 -0.037 0.244 38 G C -0.885 173.983 174.900 -0.053 0.000 1.022 38 G CA 0.317 45.382 45.100 -0.058 0.000 0.741 38 G HN 0.182 8.155 8.290 -0.112 0.250 0.508 39 V N 0.391 120.265 119.914 -0.067 0.000 2.448 39 V HA 0.349 4.649 4.120 -0.057 -0.214 0.295 39 V C -1.411 174.676 176.094 -0.011 0.000 1.025 39 V CA -1.250 61.012 62.300 -0.062 0.000 0.859 39 V CB 1.384 33.144 31.823 -0.105 0.000 0.988 39 V HN 0.097 8.093 8.190 -0.091 0.139 0.431 40 D N 4.670 125.061 120.400 -0.015 0.000 4.461 40 D HA -0.050 4.600 4.640 0.017 0.000 0.353 40 D C -0.660 175.645 176.300 0.008 0.000 1.668 40 D CA -0.411 53.634 54.000 0.076 0.000 0.985 40 D CB 1.801 42.748 40.800 0.246 0.000 1.496 40 D HN -0.193 8.152 8.370 -0.040 0.000 0.647 41 G N -0.267 108.609 108.800 0.128 0.000 4.315 41 G HA2 -0.353 3.621 3.960 0.023 0.000 0.280 41 G HA3 -0.353 3.667 3.960 0.100 0.000 0.280 41 G C -1.409 173.559 174.900 0.113 0.000 1.649 41 G CA 0.015 45.165 45.100 0.083 0.000 1.108 41 G HN -0.093 8.346 8.290 0.247 0.000 0.667 42 E N 3.919 124.116 120.200 -0.006 0.000 2.277 42 E HA 0.211 4.628 4.350 0.111 0.000 0.274 42 E C -0.878 175.671 176.600 -0.086 0.000 1.022 42 E CA -1.284 55.126 56.400 0.017 0.000 0.853 42 E CB 1.959 31.642 29.700 -0.028 0.000 1.086 42 E HN 0.462 8.658 8.360 -0.072 0.121 0.397 43 W N 2.715 124.043 121.300 0.046 0.000 2.563 43 W HA 0.242 4.952 4.660 0.083 0.000 0.301 43 W C -0.886 175.688 176.519 0.091 0.000 1.006 43 W CA -1.111 56.280 57.345 0.076 0.000 1.382 43 W CB 1.736 31.243 29.460 0.079 0.000 1.262 43 W HN 0.120 8.456 8.180 0.261 0.000 0.403 44 T N 2.157 116.841 114.554 0.216 0.000 2.885 44 T HA 0.346 4.810 4.350 0.189 0.000 0.285 44 T C -1.921 172.902 174.700 0.204 0.000 1.019 44 T CA -2.052 60.149 62.100 0.169 0.000 1.010 44 T CB 2.218 71.119 68.868 0.056 0.000 1.022 44 T HN 0.695 8.887 8.240 0.079 0.096 0.466 45 Y N 6.402 126.675 120.300 -0.045 0.000 2.521 45 Y HA 0.315 4.814 4.550 -0.282 -0.118 0.332 45 Y C -2.827 172.939 175.900 -0.224 0.000 1.121 45 Y CA -0.945 56.993 58.100 -0.270 0.000 1.037 45 Y CB 3.341 41.442 38.460 -0.598 0.000 1.330 45 Y HN 0.180 8.525 8.280 0.109 0.000 0.452 46 D N 3.626 123.284 120.400 -1.236 0.000 2.433 46 D HA 0.294 4.518 4.640 -0.695 0.000 0.236 46 D C -1.424 174.167 176.300 -1.182 0.000 1.026 46 D CA -2.417 51.024 54.000 -0.932 0.000 0.884 46 D CB 4.169 44.709 40.800 -0.432 0.000 1.384 46 D HN -0.295 7.408 8.370 -1.112 0.000 0.477 47 A N 2.057 124.513 122.820 -0.607 0.000 2.095 47 A HA 0.057 4.244 4.320 -0.221 0.000 0.212 47 A C 0.180 177.679 177.584 -0.142 0.000 1.162 47 A CA 1.284 53.160 52.037 -0.268 0.000 0.753 47 A CB -0.047 18.911 19.000 -0.070 0.000 0.840 47 A HN 0.351 8.245 8.150 -0.426 0.000 0.468 48 A N 0.893 123.619 122.820 -0.157 0.000 1.854 48 A HA -0.176 4.108 4.320 -0.060 0.000 0.214 48 A C 1.672 179.207 177.584 -0.081 0.000 1.192 48 A CA 2.666 54.648 52.037 -0.091 0.000 0.611 48 A CB 0.151 19.100 19.000 -0.085 0.000 0.832 48 A HN 0.305 8.855 8.150 -0.206 -0.523 0.442 49 T N -6.131 108.355 114.554 -0.112 0.000 3.067 49 T HA -0.100 4.222 4.350 -0.046 0.000 0.261 49 T C 0.629 175.304 174.700 -0.041 0.000 1.110 49 T CA 0.532 62.588 62.100 -0.072 0.000 1.113 49 T CB 0.442 69.262 68.868 -0.081 0.000 0.917 49 T HN 0.240 9.045 8.240 -0.162 -0.662 0.499 50 K N -3.823 116.536 120.400 -0.068 0.000 3.130 50 K HA -0.405 4.085 4.320 0.157 -0.076 0.282 50 K C -1.548 175.203 176.600 0.251 0.000 1.145 50 K CA 1.312 57.659 56.287 0.099 0.000 0.831 50 K CB -2.011 30.531 32.500 0.069 0.000 1.226 50 K HN 0.185 8.262 8.250 -0.162 0.077 0.478 51 T N -0.552 114.066 114.554 0.106 0.000 2.888 51 T HA 0.359 5.024 4.350 0.394 -0.078 0.284 51 T C -1.112 173.714 174.700 0.210 0.000 1.017 51 T CA 0.263 62.495 62.100 0.221 0.000 1.022 51 T CB 2.315 71.241 68.868 0.096 0.000 1.013 51 T HN -0.945 7.208 8.240 -0.076 0.041 0.465 52 F N 3.726 123.823 119.950 0.245 0.000 2.399 52 F HA 0.134 4.949 4.527 0.481 0.000 0.328 52 F C -0.487 175.298 175.800 -0.024 0.000 1.084 52 F CA 0.015 58.134 58.000 0.198 0.000 1.053 52 F CB 2.902 41.896 39.000 -0.010 0.000 1.209 52 F HN 1.262 9.741 8.300 0.504 0.123 0.502 53 T N -0.996 113.641 114.554 0.139 0.000 2.916 53 T HA 0.300 4.601 4.350 -0.082 0.000 0.298 53 T C -1.801 172.794 174.700 -0.175 0.000 1.031 53 T CA -0.936 61.140 62.100 -0.041 0.000 0.993 53 T CB 2.126 70.976 68.868 -0.030 0.000 1.045 53 T HN 0.981 9.374 8.240 0.255 0.000 0.454 54 V N 4.580 124.309 119.914 -0.308 0.000 3.114 54 V HA 0.583 4.518 4.120 -0.548 -0.144 0.308 54 V C -1.508 174.392 176.094 -0.324 0.000 1.168 54 V CA -1.127 60.857 62.300 -0.527 0.000 1.015 54 V CB 5.176 36.434 31.823 -0.942 0.000 1.050 54 V HN 0.002 8.047 8.190 -0.241 0.000 0.433 55 T N 4.665 119.045 114.554 -0.291 0.000 2.957 55 T HA 0.415 4.805 4.350 -0.154 -0.132 0.336 55 T C -1.594 173.032 174.700 -0.124 0.000 1.462 55 T CA -0.267 61.735 62.100 -0.164 0.000 1.073 55 T CB 3.385 72.189 68.868 -0.108 0.000 1.319 55 T HN 0.090 8.113 8.240 -0.361 0.000 0.485 56 E N 0.000 120.150 120.200 -0.084 0.000 0.000 56 E HA 0.000 4.459 4.350 -0.041 -0.134 0.000 56 E CA 0.000 56.371 56.400 -0.048 0.000 0.000 56 E CB 0.000 29.676 29.700 -0.039 0.000 0.000 56 E HN 0.000 8.312 8.360 -0.081 0.000 0.000