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 2j52_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 4.432 4.480 -0.080 0.000 0.227 1 M C 0.000 176.205 176.300 -0.158 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 T N 4.795 119.244 114.554 -0.176 0.000 2.905 2 T HA -0.129 4.357 4.350 -0.002 -0.137 0.299 2 T C -0.916 173.635 174.700 -0.248 0.000 1.024 2 T CA 1.531 63.564 62.100 -0.111 0.000 1.151 2 T CB 0.178 69.005 68.868 -0.067 0.000 0.987 2 T HN 0.121 8.238 8.240 -0.139 0.040 0.535 3 Y N 4.537 124.959 120.300 0.203 0.000 2.492 3 Y HA 0.137 4.892 4.550 0.342 0.000 0.346 3 Y C -2.200 173.954 175.900 0.424 0.000 0.997 3 Y CA -1.107 57.198 58.100 0.342 0.000 1.025 3 Y CB 5.122 43.801 38.460 0.366 0.000 1.263 3 Y HN 0.778 9.202 8.280 0.241 0.000 0.454 4 K N 2.677 123.411 120.400 0.558 0.000 2.378 4 K HA 0.633 5.343 4.320 0.448 -0.122 0.252 4 K C -2.876 173.737 176.600 0.022 0.000 0.931 4 K CA -1.451 55.031 56.287 0.324 0.000 0.794 4 K CB 4.215 36.843 32.500 0.213 0.000 1.181 4 K HN 0.469 9.099 8.250 0.633 0.000 0.425 5 L N 5.449 126.438 121.223 -0.389 0.000 2.408 5 L HA 0.743 5.093 4.340 -0.228 -0.147 0.268 5 L C -2.119 174.608 176.870 -0.238 0.000 0.986 5 L CA -1.738 52.764 54.840 -0.563 0.000 0.820 5 L CB 4.756 45.866 42.059 -1.581 0.000 1.303 5 L HN 1.112 9.122 8.230 -0.176 0.114 0.411 6 I N 4.193 124.677 120.570 -0.144 0.000 2.291 6 I HA 0.072 4.343 4.170 -0.039 -0.125 0.292 6 I C -0.570 175.481 176.117 -0.109 0.000 1.064 6 I CA -0.381 60.870 61.300 -0.081 0.000 1.269 6 I CB -0.279 37.685 38.000 -0.059 0.000 1.418 6 I HN 0.349 8.482 8.210 -0.129 0.000 0.485 7 L N 8.797 129.987 121.223 -0.054 0.000 2.376 7 L HA 0.039 4.302 4.340 -0.128 0.000 0.250 7 L C -1.541 175.291 176.870 -0.064 0.000 1.335 7 L CA -0.538 54.266 54.840 -0.060 0.000 1.214 7 L CB -0.879 41.200 42.059 0.034 0.000 1.395 7 L HN 0.951 9.102 8.230 -0.005 0.075 0.424 8 N N 2.612 121.253 118.700 -0.098 0.000 3.298 8 N HA 0.079 4.788 4.740 -0.050 0.000 0.292 8 N C -0.062 175.398 175.510 -0.082 0.000 1.271 8 N CA -1.407 51.598 53.050 -0.075 0.000 1.184 8 N CB -0.053 38.389 38.487 -0.076 0.000 1.452 8 N HN -0.174 8.085 8.380 -0.137 0.039 0.534 9 G N 2.135 110.893 108.800 -0.070 0.000 2.712 9 G HA2 -0.091 3.926 3.960 -0.056 0.000 0.258 9 G HA3 -0.091 3.846 3.960 -0.083 -0.027 0.258 9 G C -0.346 174.526 174.900 -0.047 0.000 1.241 9 G CA -0.081 44.980 45.100 -0.065 0.000 0.923 9 G HN 0.298 8.505 8.290 -0.057 0.048 0.548 10 K N 0.310 120.687 120.400 -0.039 0.000 1.991 10 K HA -0.280 4.023 4.320 -0.029 0.000 0.212 10 K C 2.399 178.985 176.600 -0.022 0.000 1.049 10 K CA 3.806 60.077 56.287 -0.028 0.000 0.932 10 K CB 0.067 32.555 32.500 -0.021 0.000 0.717 10 K HN 0.720 9.631 8.250 -0.039 -0.684 0.441 11 T N -3.551 110.991 114.554 -0.019 0.000 3.045 11 T HA -0.096 4.247 4.350 -0.013 0.000 0.239 11 T C 0.005 174.697 174.700 -0.014 0.000 1.008 11 T CA 1.178 63.270 62.100 -0.014 0.000 1.143 11 T CB 0.294 69.156 68.868 -0.011 0.000 0.894 11 T HN -0.169 8.059 8.240 -0.021 0.000 0.451 12 L N 2.894 124.107 121.223 -0.016 0.000 2.477 12 L HA -0.052 4.285 4.340 -0.005 0.000 0.272 12 L C -1.728 175.134 176.870 -0.014 0.000 1.157 12 L CA 0.699 55.531 54.840 -0.012 0.000 0.889 12 L CB 0.630 42.679 42.059 -0.017 0.000 1.158 12 L HN -0.252 7.966 8.230 -0.019 0.000 0.473 13 K N 5.203 125.600 120.400 -0.005 0.000 2.502 13 K HA 0.613 5.083 4.320 -0.016 -0.159 0.254 13 K C -0.536 176.070 176.600 0.011 0.000 0.947 13 K CA -1.160 55.124 56.287 -0.005 0.000 0.834 13 K CB 1.541 34.037 32.500 -0.007 0.000 1.112 13 K HN 0.015 8.266 8.250 0.001 0.000 0.427 14 G N 3.552 112.362 108.800 0.018 0.000 2.720 14 G HA2 0.142 4.142 3.960 0.066 0.000 0.295 14 G HA3 0.142 4.125 3.960 0.038 0.000 0.295 14 G C -2.931 171.998 174.900 0.049 0.000 1.437 14 G CA 0.248 45.375 45.100 0.044 0.000 0.886 14 G HN 0.638 8.807 8.290 0.005 0.125 0.509 15 E N 1.270 121.504 120.200 0.056 0.000 2.214 15 E HA 0.339 4.712 4.350 0.039 0.000 0.274 15 E C -0.781 175.882 176.600 0.105 0.000 0.977 15 E CA -1.058 55.378 56.400 0.059 0.000 0.827 15 E CB 3.480 33.206 29.700 0.044 0.000 1.130 15 E HN 0.077 8.470 8.360 0.055 0.000 0.394 16 T N 1.573 116.210 114.554 0.139 0.000 2.956 16 T HA 0.384 4.835 4.350 0.169 0.000 0.312 16 T C -1.399 173.511 174.700 0.349 0.000 1.151 16 T CA -1.136 61.110 62.100 0.243 0.000 1.024 16 T CB 2.713 71.816 68.868 0.393 0.000 1.140 16 T HN 0.836 9.132 8.240 0.092 0.000 0.473 17 T N 1.687 116.420 114.554 0.298 0.000 2.916 17 T HA 0.813 5.592 4.350 0.509 -0.124 0.292 17 T C -1.337 173.484 174.700 0.203 0.000 1.064 17 T CA -2.048 60.252 62.100 0.332 0.000 1.011 17 T CB 2.649 71.623 68.868 0.176 0.000 1.152 17 T HN 0.084 8.435 8.240 0.184 0.000 0.510 18 T N -0.583 114.074 114.554 0.171 0.000 2.654 18 T HA 0.128 4.450 4.350 -0.048 0.000 0.303 18 T C -2.715 172.009 174.700 0.040 0.000 1.656 18 T CA -0.257 61.823 62.100 -0.033 0.000 0.971 18 T CB 0.959 69.616 68.868 -0.352 0.000 1.811 18 T HN 0.853 9.265 8.240 0.286 0.000 0.483 19 E N -0.779 119.412 120.200 -0.014 0.000 2.281 19 E HA 0.365 4.891 4.350 0.087 -0.124 0.262 19 E C -1.503 175.128 176.600 0.052 0.000 0.933 19 E CA -1.777 54.648 56.400 0.042 0.000 0.809 19 E CB 2.782 32.486 29.700 0.007 0.000 1.242 19 E HN 0.100 8.413 8.360 -0.079 0.000 0.418 20 A N -0.091 122.801 122.820 0.121 0.000 2.586 20 A HA 0.217 4.555 4.320 0.029 0.000 0.296 20 A C -1.909 175.760 177.584 0.142 0.000 1.040 20 A CA -0.490 51.609 52.037 0.104 0.000 0.701 20 A CB 2.068 21.127 19.000 0.098 0.000 1.277 20 A HN -0.546 7.759 8.150 0.130 -0.077 0.413 21 V N -3.884 116.079 119.914 0.083 0.000 2.214 21 V HA -0.228 3.937 4.120 0.075 0.000 0.245 21 V C -0.383 175.798 176.094 0.146 0.000 1.047 21 V CA 2.560 64.911 62.300 0.084 0.000 0.998 21 V CB 0.103 31.952 31.823 0.044 0.000 0.633 21 V HN 0.098 8.314 8.190 0.042 0.000 0.446 22 D N -2.810 117.667 120.400 0.129 0.000 2.570 22 D HA 0.033 4.810 4.640 0.227 0.000 0.266 22 D C 0.078 176.466 176.300 0.147 0.000 1.182 22 D CA -1.040 53.060 54.000 0.167 0.000 1.088 22 D CB 1.562 42.408 40.800 0.077 0.000 1.186 22 D HN -0.698 7.715 8.370 0.072 0.000 0.618 23 A N -2.300 120.535 122.820 0.026 0.000 1.956 23 A HA 0.011 3.722 4.320 -1.016 0.000 0.212 23 A C 1.438 178.850 177.584 -0.287 0.000 1.188 23 A CA 2.081 53.916 52.037 -0.336 0.000 0.675 23 A CB -0.389 18.555 19.000 -0.094 0.000 0.845 23 A HN 0.262 8.463 8.150 0.085 0.000 0.455 24 A N 0.952 123.691 122.820 -0.135 0.000 1.883 24 A HA -0.310 3.928 4.320 -0.138 0.000 0.217 24 A C 2.275 179.756 177.584 -0.172 0.000 1.186 24 A CA 3.015 54.973 52.037 -0.132 0.000 0.624 24 A CB -1.072 17.885 19.000 -0.071 0.000 0.822 24 A HN 0.040 8.195 8.150 -0.064 -0.043 0.444 25 T N 0.971 115.440 114.554 -0.141 0.000 2.737 25 T HA -0.375 3.902 4.350 -0.122 0.000 0.265 25 T C 1.535 176.113 174.700 -0.202 0.000 1.038 25 T CA 4.530 66.550 62.100 -0.134 0.000 1.144 25 T CB -0.522 68.300 68.868 -0.077 0.000 0.866 25 T HN 0.659 9.557 8.240 -0.103 -0.720 0.434 26 A N 2.242 124.897 122.820 -0.276 0.000 1.873 26 A HA -0.356 3.804 4.320 -0.267 0.000 0.218 26 A C 1.669 179.012 177.584 -0.402 0.000 1.193 26 A CA 3.413 55.232 52.037 -0.363 0.000 0.629 26 A CB -1.049 17.574 19.000 -0.627 0.000 0.826 26 A HN -0.554 7.439 8.150 -0.261 0.000 0.447 27 E N -1.586 118.246 120.200 -0.614 0.000 2.097 27 E HA -0.384 3.570 4.350 -0.660 0.000 0.196 27 E C 2.301 178.734 176.600 -0.279 0.000 1.000 27 E CA 3.413 59.487 56.400 -0.544 0.000 0.804 27 E CB -0.130 29.322 29.700 -0.414 0.000 0.740 27 E HN 0.376 8.227 8.360 -0.658 0.114 0.454 28 K N -0.461 119.790 120.400 -0.248 0.000 2.002 28 K HA -0.296 3.897 4.320 -0.212 0.000 0.209 28 K C 2.475 179.006 176.600 -0.115 0.000 1.048 28 K CA 3.278 59.456 56.287 -0.182 0.000 0.930 28 K CB -0.238 32.173 32.500 -0.149 0.000 0.714 28 K HN -0.259 7.753 8.250 -0.259 0.083 0.438 29 V N 0.316 120.146 119.914 -0.140 0.000 2.332 29 V HA -0.473 3.590 4.120 -0.095 0.000 0.248 29 V C 2.090 178.136 176.094 -0.080 0.000 1.055 29 V CA 4.394 66.608 62.300 -0.145 0.000 1.038 29 V CB -0.392 31.280 31.823 -0.251 0.000 0.651 29 V HN 0.354 8.327 8.190 -0.175 0.111 0.450 30 F N -0.864 119.061 119.950 -0.043 0.000 2.113 30 F HA -0.405 4.214 4.527 0.155 0.000 0.297 30 F C 2.095 178.062 175.800 0.279 0.000 1.103 30 F CA 3.899 61.964 58.000 0.109 0.000 1.248 30 F CB -0.439 38.575 39.000 0.023 0.000 0.999 30 F HN 0.577 8.718 8.300 -0.066 0.120 0.475 31 K N 0.154 120.778 120.400 0.373 0.000 2.032 31 K HA -0.502 4.280 4.320 0.771 0.000 0.209 31 K C 2.136 178.858 176.600 0.202 0.000 1.048 31 K CA 3.836 60.276 56.287 0.255 0.000 0.927 31 K CB -0.109 32.191 32.500 -0.333 0.000 0.712 31 K HN 0.726 8.938 8.250 0.159 0.134 0.441 32 Q N -0.659 119.202 119.800 0.102 0.000 1.956 32 Q HA -0.351 4.017 4.340 0.047 0.000 0.208 32 Q C 1.917 177.995 176.000 0.131 0.000 0.998 32 Q CA 3.022 58.873 55.803 0.080 0.000 0.855 32 Q CB -0.633 28.131 28.738 0.042 0.000 0.928 32 Q HN 0.383 8.573 8.270 0.053 0.113 0.418 33 Y N 1.081 121.416 120.300 0.060 0.000 2.114 33 Y HA -0.398 4.323 4.550 0.040 -0.146 0.282 33 Y C 1.660 177.630 175.900 0.117 0.000 1.165 33 Y CA 3.017 61.157 58.100 0.068 0.000 1.148 33 Y CB -0.432 38.056 38.460 0.047 0.000 0.972 33 Y HN -0.409 8.021 8.280 0.250 0.000 0.504 34 A N -1.852 121.019 122.820 0.084 0.000 1.892 34 A HA -0.545 3.672 4.320 -0.172 0.000 0.218 34 A C 2.127 179.682 177.584 -0.047 0.000 1.188 34 A CA 3.414 55.453 52.037 0.003 0.000 0.631 34 A CB -1.139 18.024 19.000 0.273 0.000 0.822 34 A HN 0.657 8.909 8.150 0.350 0.108 0.447 35 N N -1.356 117.378 118.700 0.056 0.000 2.106 35 N HA -0.336 4.430 4.740 0.043 0.000 0.188 35 N C 2.736 178.218 175.510 -0.047 0.000 1.029 35 N CA 3.257 56.324 53.050 0.029 0.000 0.848 35 N CB 0.063 38.584 38.487 0.058 0.000 1.007 35 N HN 0.316 8.589 8.380 0.134 0.187 0.423 36 D N 1.473 121.831 120.400 -0.069 0.000 2.133 36 D HA -0.217 4.401 4.640 -0.037 0.000 0.195 36 D C 1.485 177.691 176.300 -0.157 0.000 0.997 36 D CA 2.943 56.895 54.000 -0.081 0.000 0.840 36 D CB -0.609 40.174 40.800 -0.030 0.000 0.947 36 D HN 0.603 8.773 8.370 -0.036 0.177 0.452 37 N N -3.176 115.324 118.700 -0.334 0.000 2.521 37 N HA -0.022 4.587 4.740 -0.218 0.000 0.188 37 N C 0.181 175.593 175.510 -0.164 0.000 1.146 37 N CA 0.431 53.291 53.050 -0.317 0.000 0.893 37 N CB 0.564 38.697 38.487 -0.589 0.000 0.975 37 N HN 0.195 8.101 8.380 -0.459 0.199 0.451 38 G N -1.096 107.636 108.800 -0.113 0.000 2.176 38 G HA2 -0.332 3.599 3.960 -0.049 0.000 0.252 38 G HA3 -0.332 3.647 3.960 -0.034 -0.039 0.252 38 G C -0.918 173.952 174.900 -0.050 0.000 1.024 38 G CA 0.423 45.490 45.100 -0.056 0.000 0.755 38 G HN 0.200 8.168 8.290 -0.116 0.253 0.507 39 V N 0.523 120.400 119.914 -0.063 0.000 2.409 39 V HA 0.250 4.538 4.120 -0.050 -0.198 0.291 39 V C -1.421 174.669 176.094 -0.007 0.000 1.020 39 V CA -0.597 61.670 62.300 -0.056 0.000 0.848 39 V CB 1.670 33.437 31.823 -0.093 0.000 0.990 39 V HN 0.187 8.193 8.190 -0.087 0.133 0.430 40 D N 5.570 125.965 120.400 -0.007 0.000 4.359 40 D HA -0.013 4.636 4.640 0.015 0.000 0.344 40 D C -1.000 175.306 176.300 0.010 0.000 1.642 40 D CA -0.533 53.514 54.000 0.078 0.000 0.981 40 D CB 1.770 42.720 40.800 0.249 0.000 1.479 40 D HN -0.242 8.110 8.370 -0.030 0.000 0.647 41 G N -0.412 108.465 108.800 0.127 0.000 4.257 41 G HA2 -0.341 3.631 3.960 0.021 0.000 0.270 41 G HA3 -0.341 3.678 3.960 0.099 0.000 0.270 41 G C -1.483 173.483 174.900 0.111 0.000 1.717 41 G CA -0.043 45.106 45.100 0.082 0.000 1.170 41 G HN -0.104 8.339 8.290 0.255 0.000 0.642 42 E N 3.867 124.060 120.200 -0.011 0.000 2.277 42 E HA 0.222 4.637 4.350 0.109 0.000 0.274 42 E C -0.927 175.616 176.600 -0.095 0.000 1.022 42 E CA -1.334 55.073 56.400 0.012 0.000 0.853 42 E CB 2.040 31.721 29.700 -0.032 0.000 1.086 42 E HN 0.511 8.698 8.360 -0.077 0.127 0.397 43 W N 2.785 124.110 121.300 0.042 0.000 2.533 43 W HA 0.266 5.077 4.660 0.077 -0.105 0.291 43 W C -0.806 175.761 176.519 0.080 0.000 1.013 43 W CA -1.213 56.175 57.345 0.071 0.000 1.436 43 W CB 1.563 31.068 29.460 0.075 0.000 1.291 43 W HN 0.127 8.461 8.180 0.256 0.000 0.396 44 T N 1.818 116.488 114.554 0.193 0.000 2.895 44 T HA 0.321 4.770 4.350 0.164 0.000 0.283 44 T C -1.825 172.979 174.700 0.172 0.000 1.014 44 T CA -2.021 60.166 62.100 0.145 0.000 1.037 44 T CB 2.046 70.937 68.868 0.038 0.000 1.006 44 T HN 0.575 8.848 8.240 0.054 0.000 0.468 45 Y N 6.214 126.466 120.300 -0.081 0.000 2.558 45 Y HA 0.323 4.793 4.550 -0.334 -0.120 0.333 45 Y C -2.793 172.955 175.900 -0.252 0.000 1.125 45 Y CA -0.980 56.930 58.100 -0.316 0.000 1.039 45 Y CB 3.521 41.589 38.460 -0.655 0.000 1.331 45 Y HN 0.140 8.465 8.280 0.076 0.000 0.456 46 D N 2.778 122.348 120.400 -1.385 0.000 2.671 46 D HA 0.277 4.465 4.640 -0.753 0.000 0.232 46 D C -1.497 174.081 176.300 -1.203 0.000 1.114 46 D CA -2.129 51.272 54.000 -0.999 0.000 0.858 46 D CB 4.128 44.653 40.800 -0.459 0.000 1.544 46 D HN -0.295 7.255 8.370 -1.368 0.000 0.471 47 A N 2.644 125.083 122.820 -0.636 0.000 2.081 47 A HA 0.003 4.217 4.320 -0.175 0.000 0.214 47 A C 0.331 177.834 177.584 -0.135 0.000 1.158 47 A CA 1.508 53.392 52.037 -0.256 0.000 0.724 47 A CB -0.117 18.848 19.000 -0.058 0.000 0.826 47 A HN 0.397 8.273 8.150 -0.458 0.000 0.463 48 A N 0.684 123.409 122.820 -0.158 0.000 1.854 48 A HA -0.177 4.110 4.320 -0.056 0.000 0.214 48 A C 1.623 179.160 177.584 -0.078 0.000 1.192 48 A CA 2.622 54.605 52.037 -0.090 0.000 0.611 48 A CB 0.143 19.090 19.000 -0.087 0.000 0.832 48 A HN 0.346 8.892 8.150 -0.213 -0.524 0.442 49 T N -6.068 108.419 114.554 -0.112 0.000 3.088 49 T HA -0.091 4.235 4.350 -0.041 0.000 0.259 49 T C 0.773 175.457 174.700 -0.027 0.000 1.122 49 T CA 0.518 62.577 62.100 -0.067 0.000 1.095 49 T CB 0.441 69.261 68.868 -0.080 0.000 0.930 49 T HN 0.168 9.084 8.240 -0.166 -0.775 0.508 50 K N -3.862 116.510 120.400 -0.046 0.000 3.193 50 K HA -0.421 4.104 4.320 0.230 -0.068 0.294 50 K C -1.585 175.198 176.600 0.305 0.000 1.185 50 K CA 1.530 57.908 56.287 0.152 0.000 0.866 50 K CB -1.927 30.645 32.500 0.120 0.000 1.227 50 K HN -0.365 7.714 8.250 -0.145 0.085 0.467 51 T N -0.355 114.280 114.554 0.135 0.000 2.895 51 T HA 0.330 4.993 4.350 0.386 -0.081 0.283 51 T C -0.978 173.854 174.700 0.219 0.000 1.014 51 T CA 0.478 62.715 62.100 0.229 0.000 1.037 51 T CB 1.979 70.903 68.868 0.095 0.000 1.006 51 T HN -0.947 7.210 8.240 -0.046 0.055 0.468 52 F N 4.796 124.870 119.950 0.207 0.000 2.397 52 F HA 0.152 4.953 4.527 0.456 0.000 0.331 52 F C -0.746 175.034 175.800 -0.033 0.000 1.090 52 F CA -0.190 57.911 58.000 0.169 0.000 1.065 52 F CB 2.856 41.822 39.000 -0.055 0.000 1.184 52 F HN 1.240 9.704 8.300 0.474 0.120 0.499 53 T N 0.116 114.738 114.554 0.114 0.000 2.881 53 T HA 0.290 4.590 4.350 -0.084 0.000 0.290 53 T C -2.172 172.409 174.700 -0.198 0.000 1.000 53 T CA -1.157 60.911 62.100 -0.053 0.000 0.978 53 T CB 1.972 70.814 68.868 -0.043 0.000 0.997 53 T HN 1.022 9.295 8.240 0.204 0.089 0.443 54 V N 5.436 125.147 119.914 -0.338 0.000 2.962 54 V HA 0.680 4.542 4.120 -0.689 -0.155 0.313 54 V C -1.820 174.062 176.094 -0.354 0.000 1.099 54 V CA -2.605 59.338 62.300 -0.595 0.000 0.971 54 V CB 4.295 35.546 31.823 -0.952 0.000 1.028 54 V HN -0.078 7.957 8.190 -0.259 0.000 0.430 55 T N 6.371 120.731 114.554 -0.323 0.000 2.957 55 T HA 0.424 4.826 4.350 -0.161 -0.149 0.336 55 T C -1.607 173.013 174.700 -0.134 0.000 1.462 55 T CA -0.157 61.837 62.100 -0.177 0.000 1.073 55 T CB 3.674 72.471 68.868 -0.118 0.000 1.319 55 T HN 0.169 8.160 8.240 -0.415 0.000 0.485 56 E N 0.000 120.147 120.200 -0.088 0.000 0.000 56 E HA 0.000 4.468 4.350 -0.042 -0.144 0.000 56 E CA 0.000 56.371 56.400 -0.049 0.000 0.000 56 E CB 0.000 29.677 29.700 -0.038 0.000 0.000 56 E HN 0.000 8.310 8.360 -0.083 0.000 0.000