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 2kdm_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTYKLILNLK QAKEEAIKEA VDAGTAEKYF KLIANAKTVE GVWTYKDEIK 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 T HA 0.000 4.304 4.350 -0.077 0.000 0.228 1 T C 0.000 174.689 174.700 -0.019 0.000 1.109 1 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 1 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 2 T N -1.127 113.342 114.554 -0.143 0.000 2.855 2 T HA 0.611 5.187 4.350 0.129 -0.148 0.281 2 T C -1.257 173.337 174.700 -0.177 0.000 1.007 2 T CA -1.791 60.290 62.100 -0.031 0.000 1.009 2 T CB 2.202 71.072 68.868 0.002 0.000 0.983 2 T HN -0.047 8.075 8.240 -0.197 0.000 0.455 3 Y N 1.959 122.306 120.300 0.078 0.000 2.485 3 Y HA 0.477 5.361 4.550 0.174 -0.230 0.345 3 Y C -1.284 174.887 175.900 0.452 0.000 0.998 3 Y CA -1.684 56.528 58.100 0.187 0.000 1.059 3 Y CB 3.821 42.328 38.460 0.078 0.000 1.234 3 Y HN 0.312 8.827 8.280 0.391 0.000 0.461 4 K N -0.393 120.405 120.400 0.664 0.000 2.385 4 K HA 0.798 5.616 4.320 0.589 -0.144 0.248 4 K C -2.304 174.586 176.600 0.483 0.000 0.955 4 K CA -1.759 54.846 56.287 0.530 0.000 0.816 4 K CB 4.702 37.325 32.500 0.206 0.000 1.250 4 K HN 0.045 8.613 8.250 0.530 0.000 0.434 5 L N 2.349 123.547 121.223 -0.042 0.000 2.409 5 L HA 1.060 5.725 4.340 0.011 -0.319 0.272 5 L C -2.060 174.686 176.870 -0.208 0.000 0.980 5 L CA -1.720 52.956 54.840 -0.273 0.000 0.826 5 L CB 4.224 45.644 42.059 -1.066 0.000 1.268 5 L HN 0.834 8.931 8.230 -0.092 0.077 0.407 6 I N 6.336 126.821 120.570 -0.141 0.000 2.306 6 I HA 0.169 4.271 4.170 -0.113 0.000 0.288 6 I C -1.588 174.436 176.117 -0.156 0.000 1.036 6 I CA -2.047 59.179 61.300 -0.122 0.000 1.221 6 I CB -0.824 37.130 38.000 -0.078 0.000 1.385 6 I HN 0.602 8.751 8.210 -0.102 0.000 0.472 7 L N 8.018 129.148 121.223 -0.154 0.000 2.264 7 L HA 0.185 4.415 4.340 -0.183 0.000 0.289 7 L C -1.494 175.315 176.870 -0.102 0.000 1.044 7 L CA -0.791 53.959 54.840 -0.150 0.000 0.807 7 L CB 0.517 42.487 42.059 -0.149 0.000 1.192 7 L HN 0.704 8.849 8.230 -0.141 0.000 0.425 8 N N 3.791 122.435 118.700 -0.093 0.000 2.573 8 N HA 0.458 5.288 4.740 -0.056 -0.123 0.262 8 N C -1.132 174.348 175.510 -0.051 0.000 1.029 8 N CA -0.467 52.545 53.050 -0.063 0.000 0.882 8 N CB 2.393 40.848 38.487 -0.054 0.000 1.204 8 N HN -0.088 8.225 8.380 -0.111 0.000 0.519 9 L N 1.319 122.516 121.223 -0.043 0.000 2.347 9 L HA 0.567 4.889 4.340 -0.030 0.000 0.268 9 L C 0.846 177.703 176.870 -0.022 0.000 1.019 9 L CA -2.684 52.137 54.840 -0.031 0.000 0.806 9 L CB 2.218 44.258 42.059 -0.031 0.000 1.339 9 L HN -0.146 8.058 8.230 -0.044 0.000 0.463 10 K N -2.753 117.637 120.400 -0.016 0.000 2.052 10 K HA -0.340 3.974 4.320 -0.010 0.000 0.215 10 K C 0.641 177.233 176.600 -0.013 0.000 1.053 10 K CA 2.445 58.725 56.287 -0.011 0.000 0.934 10 K CB -0.147 32.348 32.500 -0.008 0.000 0.717 10 K HN 0.255 8.496 8.250 -0.015 0.000 0.450 11 Q N 0.321 120.112 119.800 -0.014 0.000 3.484 11 Q HA 0.099 4.431 4.340 -0.014 0.000 0.255 11 Q C -1.998 173.992 176.000 -0.017 0.000 0.909 11 Q CA -0.098 55.697 55.803 -0.014 0.000 0.774 11 Q CB 0.710 29.441 28.738 -0.011 0.000 1.431 11 Q HN -0.266 7.995 8.270 -0.015 0.000 0.423 12 A N 1.133 123.940 122.820 -0.021 0.000 2.602 12 A HA 0.027 4.334 4.320 -0.022 0.000 0.301 12 A C -3.115 174.450 177.584 -0.032 0.000 0.972 12 A CA 0.403 52.426 52.037 -0.025 0.000 0.704 12 A CB 2.122 21.108 19.000 -0.024 0.000 1.264 12 A HN -0.103 8.034 8.150 -0.022 0.000 0.410 13 K N 1.992 122.372 120.400 -0.033 0.000 2.640 13 K HA 0.741 5.251 4.320 -0.049 -0.219 0.245 13 K C -1.454 175.120 176.600 -0.044 0.000 0.962 13 K CA -0.620 55.642 56.287 -0.041 0.000 0.896 13 K CB 2.111 34.589 32.500 -0.036 0.000 1.147 13 K HN 0.122 8.355 8.250 -0.029 0.000 0.445 14 E N 5.904 126.070 120.200 -0.057 0.000 2.244 14 E HA 0.258 4.581 4.350 -0.044 0.000 0.266 14 E C -1.880 174.672 176.600 -0.080 0.000 0.914 14 E CA -1.970 54.395 56.400 -0.059 0.000 0.794 14 E CB 3.797 33.462 29.700 -0.058 0.000 1.210 14 E HN -0.061 8.259 8.360 -0.067 0.000 0.414 15 E N 2.286 122.445 120.200 -0.068 0.000 2.176 15 E HA 0.696 5.184 4.350 -0.118 -0.209 0.267 15 E C -1.356 175.191 176.600 -0.089 0.000 0.893 15 E CA -1.485 54.865 56.400 -0.082 0.000 0.761 15 E CB 2.603 32.278 29.700 -0.042 0.000 1.133 15 E HN 0.296 8.628 8.360 -0.047 0.000 0.409 16 A N 4.651 127.355 122.820 -0.193 0.000 2.317 16 A HA 0.442 4.740 4.320 -0.037 0.000 0.327 16 A C -2.179 175.347 177.584 -0.096 0.000 1.178 16 A CA -1.082 50.834 52.037 -0.202 0.000 0.817 16 A CB 2.216 20.958 19.000 -0.430 0.000 1.189 16 A HN 0.745 8.622 8.150 -0.272 0.109 0.489 17 I N -4.162 116.582 120.570 0.291 0.000 3.102 17 I HA 0.895 5.770 4.170 0.917 -0.155 0.310 17 I C -2.068 174.332 176.117 0.471 0.000 1.246 17 I CA -2.132 59.489 61.300 0.534 0.000 0.979 17 I CB 4.726 42.894 38.000 0.279 0.000 1.267 17 I HN 0.007 8.384 8.210 0.278 0.000 0.451 18 K N 1.239 121.809 120.400 0.283 0.000 2.589 18 K HA 0.303 4.564 4.320 -0.099 0.000 0.265 18 K C -2.288 174.306 176.600 -0.009 0.000 0.935 18 K CA -0.342 55.905 56.287 -0.067 0.000 0.850 18 K CB 3.616 35.801 32.500 -0.526 0.000 1.372 18 K HN 0.279 8.739 8.250 0.350 0.000 0.420 19 E N 4.402 124.575 120.200 -0.046 0.000 2.109 19 E HA 0.582 5.119 4.350 0.088 -0.135 0.278 19 E C -1.485 175.110 176.600 -0.008 0.000 0.954 19 E CA -0.955 55.455 56.400 0.017 0.000 0.779 19 E CB 0.817 30.523 29.700 0.008 0.000 1.093 19 E HN 0.228 8.529 8.360 -0.099 0.000 0.401 20 A N 5.789 128.649 122.820 0.065 0.000 2.530 20 A HA 0.335 4.651 4.320 -0.007 0.000 0.288 20 A C -1.593 176.048 177.584 0.095 0.000 1.172 20 A CA -0.937 51.118 52.037 0.030 0.000 0.733 20 A CB 3.085 22.051 19.000 -0.057 0.000 1.320 20 A HN 0.729 8.987 8.150 0.180 0.000 0.419 21 V N -5.021 114.924 119.914 0.052 0.000 3.415 21 V HA 0.183 4.345 4.120 0.071 0.000 0.325 21 V C -0.941 175.202 176.094 0.080 0.000 1.313 21 V CA 0.270 62.607 62.300 0.061 0.000 1.228 21 V CB -0.621 31.219 31.823 0.029 0.000 1.131 21 V HN 0.182 8.383 8.190 0.017 0.000 0.433 22 D N 0.025 120.494 120.400 0.114 0.000 3.010 22 D HA -0.011 4.730 4.640 0.169 0.000 0.353 22 D C -1.247 175.061 176.300 0.013 0.000 1.415 22 D CA -0.480 53.584 54.000 0.105 0.000 0.864 22 D CB 1.537 42.350 40.800 0.021 0.000 1.445 22 D HN -0.825 7.520 8.370 0.126 0.101 0.516 23 A N -2.084 120.694 122.820 -0.069 0.000 1.993 23 A HA 0.087 3.823 4.320 -0.974 0.000 0.207 23 A C 1.087 178.483 177.584 -0.313 0.000 1.224 23 A CA 1.628 53.470 52.037 -0.325 0.000 0.749 23 A CB 1.058 20.065 19.000 0.011 0.000 0.884 23 A HN 0.084 8.235 8.150 0.003 0.000 0.467 24 G N -1.020 107.682 108.800 -0.163 0.000 2.507 24 G HA2 -0.339 3.538 3.960 -0.138 0.000 0.221 24 G HA3 -0.339 3.564 3.960 -0.096 0.000 0.221 24 G C 0.103 174.906 174.900 -0.161 0.000 1.119 24 G CA 2.814 47.830 45.100 -0.140 0.000 0.751 24 G HN 0.346 8.576 8.290 -0.101 0.000 0.574 25 T N 2.449 116.891 114.554 -0.186 0.000 3.014 25 T HA -0.120 4.176 4.350 -0.089 0.000 0.263 25 T C 1.236 175.789 174.700 -0.244 0.000 1.078 25 T CA 2.792 64.797 62.100 -0.159 0.000 1.135 25 T CB -0.701 68.089 68.868 -0.131 0.000 0.895 25 T HN -0.016 8.083 8.240 -0.192 0.026 0.480 26 A N 2.224 124.745 122.820 -0.499 0.000 1.898 26 A HA -0.223 3.700 4.320 -0.663 0.000 0.214 26 A C 1.229 178.415 177.584 -0.662 0.000 1.183 26 A CA 2.823 54.392 52.037 -0.781 0.000 0.622 26 A CB -0.577 17.560 19.000 -1.438 0.000 0.824 26 A HN 0.097 7.760 8.150 -0.549 0.157 0.444 27 E N -0.759 119.137 120.200 -0.507 0.000 2.015 27 E HA -0.357 3.731 4.350 -0.436 0.000 0.191 27 E C 2.068 178.614 176.600 -0.091 0.000 0.991 27 E CA 3.539 59.731 56.400 -0.346 0.000 0.802 27 E CB -0.082 29.429 29.700 -0.315 0.000 0.759 27 E HN 0.573 8.529 8.360 -0.485 0.112 0.447 28 K N -1.792 118.555 120.400 -0.087 0.000 2.103 28 K HA -0.364 3.938 4.320 -0.030 0.000 0.207 28 K C 2.595 179.230 176.600 0.059 0.000 1.048 28 K CA 3.130 59.405 56.287 -0.019 0.000 0.930 28 K CB -0.092 32.391 32.500 -0.028 0.000 0.716 28 K HN -0.587 7.581 8.250 -0.136 0.000 0.444 29 Y N 0.218 120.493 120.300 -0.042 0.000 2.220 29 Y HA -0.372 4.202 4.550 0.040 0.000 0.291 29 Y C 1.718 177.737 175.900 0.197 0.000 1.129 29 Y CA 3.348 61.472 58.100 0.038 0.000 1.161 29 Y CB 0.265 38.720 38.460 -0.008 0.000 0.997 29 Y HN -0.712 7.615 8.280 0.098 0.011 0.522 30 F N -0.830 119.212 119.950 0.153 0.000 2.134 30 F HA -0.365 4.223 4.527 0.103 0.000 0.299 30 F C 2.132 177.961 175.800 0.049 0.000 1.097 30 F CA 1.117 59.170 58.000 0.088 0.000 1.264 30 F CB -0.623 38.409 39.000 0.053 0.000 1.001 30 F HN 0.361 8.665 8.300 0.321 0.188 0.479 31 K N -0.061 120.524 120.400 0.308 0.000 2.152 31 K HA -0.321 4.260 4.320 0.435 0.000 0.206 31 K C 2.759 179.418 176.600 0.099 0.000 1.048 31 K CA 3.575 60.015 56.287 0.255 0.000 0.933 31 K CB -0.293 32.287 32.500 0.133 0.000 0.721 31 K HN 0.571 8.875 8.250 0.283 0.116 0.447 32 L N -2.292 118.933 121.223 0.003 0.000 2.093 32 L HA -0.252 4.066 4.340 -0.038 0.000 0.208 32 L C 2.699 179.507 176.870 -0.103 0.000 1.085 32 L CA 3.090 57.885 54.840 -0.075 0.000 0.755 32 L CB -0.250 41.717 42.059 -0.154 0.000 0.904 32 L HN -0.598 7.515 8.230 0.005 0.120 0.435 33 I N -0.670 119.813 120.570 -0.144 0.000 2.480 33 I HA -0.358 3.732 4.170 -0.133 0.000 0.251 33 I C 1.131 177.200 176.117 -0.080 0.000 1.124 33 I CA 1.999 63.218 61.300 -0.135 0.000 1.444 33 I CB 0.191 38.092 38.000 -0.164 0.000 1.098 33 I HN -0.517 7.513 8.210 -0.150 0.089 0.428 34 A N 0.653 123.443 122.820 -0.049 0.000 1.835 34 A HA -0.408 3.848 4.320 -0.107 0.000 0.215 34 A C 1.681 179.267 177.584 0.002 0.000 1.199 34 A CA 3.587 55.596 52.037 -0.047 0.000 0.615 34 A CB -0.844 18.145 19.000 -0.017 0.000 0.838 34 A HN 0.759 8.787 8.150 -0.015 0.113 0.444 35 N N -0.886 117.847 118.700 0.055 0.000 2.149 35 N HA -0.286 4.664 4.740 0.064 -0.172 0.188 35 N C 2.049 177.565 175.510 0.010 0.000 1.019 35 N CA 2.736 55.816 53.050 0.050 0.000 0.857 35 N CB 0.091 38.614 38.487 0.059 0.000 0.997 35 N HN -0.280 8.154 8.380 0.090 0.000 0.426 36 A N -2.468 120.345 122.820 -0.011 0.000 2.067 36 A HA -0.099 4.212 4.320 -0.016 0.000 0.219 36 A C 0.621 178.190 177.584 -0.025 0.000 1.158 36 A CA 2.112 54.135 52.037 -0.023 0.000 0.661 36 A CB 0.096 19.072 19.000 -0.041 0.000 0.801 36 A HN -0.350 7.777 8.150 -0.016 0.014 0.452 37 K N -3.644 116.737 120.400 -0.031 0.000 2.276 37 K HA 0.088 4.390 4.320 -0.030 0.000 0.198 37 K C 0.475 177.059 176.600 -0.027 0.000 1.052 37 K CA 0.852 57.118 56.287 -0.035 0.000 0.984 37 K CB 1.422 33.890 32.500 -0.053 0.000 0.836 37 K HN -0.161 7.908 8.250 -0.033 0.161 0.490 38 T N -4.754 109.788 114.554 -0.021 0.000 2.681 38 T HA 0.442 4.786 4.350 -0.010 0.000 0.296 38 T C -1.958 172.750 174.700 0.013 0.000 1.157 38 T CA -2.141 59.953 62.100 -0.011 0.000 1.025 38 T CB 3.155 72.007 68.868 -0.026 0.000 1.441 38 T HN 0.117 8.233 8.240 -0.018 0.113 0.504 39 V N -6.638 113.290 119.914 0.022 0.000 3.374 39 V HA 0.253 4.411 4.120 0.063 0.000 0.486 39 V C -1.641 174.484 176.094 0.051 0.000 1.595 39 V CA -0.393 61.933 62.300 0.043 0.000 1.863 39 V CB 0.036 31.877 31.823 0.030 0.000 1.242 39 V HN 0.423 8.621 8.190 0.013 0.000 0.631 40 E N -0.747 119.484 120.200 0.052 0.000 2.478 40 E HA 0.096 4.494 4.350 0.081 0.000 0.293 40 E C -2.086 174.538 176.600 0.040 0.000 1.011 40 E CA -0.050 56.383 56.400 0.055 0.000 0.834 40 E CB 3.066 32.786 29.700 0.034 0.000 1.226 40 E HN -0.251 8.133 8.360 0.040 0.000 0.419 41 G N 0.161 109.000 108.800 0.065 0.000 2.321 41 G HA2 0.080 4.197 3.960 0.016 0.000 0.298 41 G HA3 0.080 4.023 3.960 -0.028 0.000 0.298 41 G C -2.281 172.670 174.900 0.085 0.000 1.385 41 G CA 0.013 45.131 45.100 0.029 0.000 0.856 41 G HN -0.190 8.159 8.290 0.099 0.000 0.584 42 V N 0.804 120.747 119.914 0.048 0.000 2.318 42 V HA 0.110 4.332 4.120 0.171 0.000 0.271 42 V C -0.179 175.987 176.094 0.120 0.000 1.030 42 V CA -0.783 61.583 62.300 0.110 0.000 0.844 42 V CB 0.639 32.509 31.823 0.077 0.000 1.015 42 V HN 0.112 8.283 8.190 0.002 0.020 0.460 43 W N 10.897 132.241 121.300 0.074 0.000 2.469 43 W HA 0.123 5.049 4.660 0.126 -0.191 0.321 43 W C 0.024 176.631 176.519 0.147 0.000 1.415 43 W CA 1.313 58.726 57.345 0.114 0.000 1.308 43 W CB 0.293 29.812 29.460 0.099 0.000 1.368 43 W HN 0.495 8.965 8.180 0.482 0.000 0.546 44 T N 3.122 117.874 114.554 0.330 0.000 2.841 44 T HA 0.259 4.811 4.350 0.336 0.000 0.296 44 T C -2.795 172.135 174.700 0.383 0.000 1.166 44 T CA -1.653 60.630 62.100 0.304 0.000 1.007 44 T CB 3.396 72.360 68.868 0.161 0.000 1.253 44 T HN 0.896 9.157 8.240 0.204 0.102 0.511 45 Y N 1.313 121.699 120.300 0.144 0.000 2.433 45 Y HA 0.461 5.148 4.550 -0.046 -0.165 0.337 45 Y C -2.043 173.818 175.900 -0.064 0.000 1.026 45 Y CA -1.318 56.776 58.100 -0.010 0.000 1.037 45 Y CB 3.605 42.024 38.460 -0.067 0.000 1.245 45 Y HN 0.137 8.608 8.280 0.318 0.000 0.443 46 K N 6.804 126.737 120.400 -0.779 0.000 2.227 46 K HA 0.223 4.326 4.320 -0.362 0.000 0.280 46 K C -1.354 174.629 176.600 -1.029 0.000 1.041 46 K CA -1.370 54.533 56.287 -0.641 0.000 0.905 46 K CB 1.112 33.392 32.500 -0.367 0.000 1.068 46 K HN 0.821 8.516 8.250 -0.731 0.116 0.470 47 D N 4.660 124.758 120.400 -0.504 0.000 2.339 47 D HA -0.031 4.421 4.640 -0.314 0.000 0.241 47 D C -0.090 176.108 176.300 -0.169 0.000 1.183 47 D CA 0.425 54.280 54.000 -0.241 0.000 0.859 47 D CB 0.001 40.830 40.800 0.049 0.000 1.067 47 D HN 0.347 8.550 8.370 -0.278 0.000 0.484 48 E N 2.312 122.415 120.200 -0.163 0.000 1.813 48 E HA -0.081 4.226 4.350 -0.071 0.000 0.256 48 E C -0.828 175.701 176.600 -0.118 0.000 1.062 48 E CA 0.652 56.984 56.400 -0.114 0.000 1.754 48 E CB -0.323 29.308 29.700 -0.116 0.000 3.730 48 E HN 0.323 8.574 8.360 -0.181 0.000 0.961 49 I N -2.616 117.856 120.570 -0.163 0.000 3.936 49 I HA 0.283 4.372 4.170 -0.136 0.000 0.330 49 I C -1.171 174.819 176.117 -0.211 0.000 1.509 49 I CA -0.915 60.291 61.300 -0.155 0.000 1.126 49 I CB 0.812 38.741 38.000 -0.118 0.000 1.115 49 I HN -0.269 7.818 8.210 -0.206 0.000 0.424 50 K N -0.867 119.391 120.400 -0.236 0.000 6.228 50 K HA -0.363 3.949 4.320 -0.014 0.000 0.581 50 K C -1.851 174.644 176.600 -0.176 0.000 1.437 50 K CA 0.980 57.160 56.287 -0.178 0.000 1.549 50 K CB -2.558 29.698 32.500 -0.406 0.000 1.807 50 K HN 0.068 8.108 8.250 -0.237 0.069 0.358 51 T N -2.737 111.535 114.554 -0.469 0.000 2.923 51 T HA 0.833 5.423 4.350 0.193 -0.124 0.311 51 T C -1.610 172.857 174.700 -0.389 0.000 1.183 51 T CA -2.071 59.905 62.100 -0.208 0.000 1.020 51 T CB 3.121 71.923 68.868 -0.111 0.000 1.165 51 T HN -0.425 7.212 8.240 -1.005 0.000 0.482 52 F N 0.511 120.654 119.950 0.322 0.000 2.598 52 F HA 0.945 5.799 4.527 0.281 -0.158 0.327 52 F C -0.439 175.365 175.800 0.007 0.000 1.057 52 F CA -2.264 55.891 58.000 0.259 0.000 0.957 52 F CB 3.679 42.924 39.000 0.408 0.000 1.278 52 F HN 1.053 9.778 8.300 0.709 0.000 0.484 53 T N 0.313 114.924 114.554 0.096 0.000 2.894 53 T HA 0.325 4.690 4.350 -0.149 -0.104 0.309 53 T C -2.200 172.352 174.700 -0.247 0.000 1.208 53 T CA 0.170 62.212 62.100 -0.097 0.000 1.016 53 T CB 3.813 72.653 68.868 -0.047 0.000 1.192 53 T HN 1.002 9.244 8.240 0.191 0.113 0.491 54 V N 5.551 125.281 119.914 -0.305 0.000 2.445 54 V HA 0.505 4.596 4.120 -0.284 -0.142 0.283 54 V C -2.332 173.665 176.094 -0.162 0.000 1.014 54 V CA -2.110 59.991 62.300 -0.332 0.000 0.852 54 V CB 2.764 34.247 31.823 -0.567 0.000 1.021 54 V HN 0.718 8.757 8.190 -0.252 0.000 0.435 55 T N 6.552 121.056 114.554 -0.083 0.000 2.749 55 T HA 0.443 4.879 4.350 -0.058 -0.121 0.287 55 T C -0.613 174.075 174.700 -0.020 0.000 0.970 55 T CA -1.730 60.342 62.100 -0.046 0.000 0.980 55 T CB 1.054 69.907 68.868 -0.025 0.000 0.924 55 T HN -0.165 8.069 8.240 -0.061 -0.031 0.456 56 E N 0.000 120.188 120.200 -0.020 0.000 0.000 56 E HA 0.000 4.355 4.350 0.009 0.000 0.000 56 E CA 0.000 56.398 56.400 -0.004 0.000 0.000 56 E CB 0.000 29.696 29.700 -0.007 0.000 0.000 56 E HN 0.000 8.341 8.360 -0.031 0.000 0.000