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 2jwu_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTYKLILNLK QAKEEAIKEL VDAATAEKYF KLYANAKTVE GVWTYKDETK 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 4.317 4.350 -0.054 0.000 0.228 1 T C 0.000 174.652 174.700 -0.080 0.000 1.109 1 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 1 T CB 0.000 68.793 68.868 -0.124 0.000 0.612 2 T N 6.462 120.964 114.554 -0.087 0.000 2.784 2 T HA 0.141 4.475 4.350 -0.026 0.000 0.291 2 T C -0.509 174.146 174.700 -0.075 0.000 0.942 2 T CA 1.737 63.806 62.100 -0.053 0.000 1.161 2 T CB 0.016 68.866 68.868 -0.031 0.000 0.885 2 T HN 0.458 8.650 8.240 -0.081 0.000 0.534 3 Y N 8.112 128.404 120.300 -0.014 0.000 2.330 3 Y HA 0.246 5.098 4.550 0.226 -0.167 0.336 3 Y C -1.050 175.068 175.900 0.364 0.000 1.036 3 Y CA -0.378 57.789 58.100 0.110 0.000 1.125 3 Y CB 2.518 40.844 38.460 -0.225 0.000 1.194 3 Y HN 0.707 8.933 8.280 0.086 0.106 0.469 4 K N 2.567 123.390 120.400 0.705 0.000 2.270 4 K HA 0.338 4.972 4.320 0.524 0.000 0.255 4 K C -2.317 174.459 176.600 0.294 0.000 0.936 4 K CA -1.216 55.377 56.287 0.511 0.000 0.809 4 K CB 2.988 35.608 32.500 0.200 0.000 1.131 4 K HN 0.289 8.917 8.250 0.629 0.000 0.427 5 L N 4.207 125.350 121.223 -0.134 0.000 2.431 5 L HA 1.045 5.394 4.340 -0.411 -0.257 0.266 5 L C -2.495 174.215 176.870 -0.267 0.000 0.978 5 L CA -1.218 53.258 54.840 -0.606 0.000 0.822 5 L CB 4.744 45.761 42.059 -1.736 0.000 1.310 5 L HN 0.212 8.482 8.230 0.067 0.000 0.409 6 I N 0.027 120.482 120.570 -0.193 0.000 2.499 6 I HA 0.539 4.662 4.170 -0.078 0.000 0.288 6 I C -2.704 173.340 176.117 -0.123 0.000 1.048 6 I CA -1.413 59.821 61.300 -0.110 0.000 1.062 6 I CB 2.607 40.564 38.000 -0.071 0.000 1.238 6 I HN 0.282 8.370 8.210 -0.202 0.000 0.426 7 L N 5.888 127.068 121.223 -0.073 0.000 2.322 7 L HA 0.923 5.481 4.340 -0.159 -0.313 0.281 7 L C -0.863 175.968 176.870 -0.065 0.000 1.014 7 L CA -1.528 53.257 54.840 -0.091 0.000 0.815 7 L CB 2.521 44.553 42.059 -0.046 0.000 1.247 7 L HN 1.156 9.264 8.230 -0.024 0.107 0.421 8 N N 3.090 121.739 118.700 -0.084 0.000 2.626 8 N HA 0.301 5.016 4.740 -0.043 0.000 0.242 8 N C -1.371 174.105 175.510 -0.056 0.000 1.005 8 N CA -0.720 52.294 53.050 -0.059 0.000 0.905 8 N CB 0.509 38.962 38.487 -0.057 0.000 1.128 8 N HN -0.210 8.100 8.380 -0.117 0.000 0.512 9 L N 3.250 124.447 121.223 -0.043 0.000 2.543 9 L HA 0.017 4.330 4.340 -0.045 0.000 0.231 9 L C 1.223 178.075 176.870 -0.029 0.000 1.194 9 L CA -0.117 54.700 54.840 -0.038 0.000 0.823 9 L CB 0.783 42.822 42.059 -0.033 0.000 1.374 9 L HN -0.541 7.667 8.230 -0.036 0.000 0.507 10 K N -0.343 120.042 120.400 -0.025 0.000 2.288 10 K HA -0.148 4.161 4.320 -0.019 0.000 0.201 10 K C -0.131 176.459 176.600 -0.016 0.000 1.048 10 K CA 2.058 58.334 56.287 -0.019 0.000 0.956 10 K CB 0.197 32.688 32.500 -0.016 0.000 0.746 10 K HN 0.289 8.524 8.250 -0.025 0.000 0.461 11 Q N -5.196 114.594 119.800 -0.016 0.000 2.556 11 Q HA 0.192 4.525 4.340 -0.012 0.000 0.301 11 Q C -1.872 174.120 176.000 -0.013 0.000 0.768 11 Q CA -0.423 55.372 55.803 -0.013 0.000 1.054 11 Q CB 0.044 28.776 28.738 -0.011 0.000 1.425 11 Q HN -0.195 8.030 8.270 -0.019 0.034 0.378 12 A N -0.437 122.374 122.820 -0.015 0.000 2.475 12 A HA 0.017 4.332 4.320 -0.009 0.000 0.300 12 A C -1.958 175.619 177.584 -0.012 0.000 1.089 12 A CA 0.314 52.344 52.037 -0.013 0.000 0.948 12 A CB 1.158 20.148 19.000 -0.016 0.000 1.508 12 A HN -0.401 7.739 8.150 -0.017 0.000 0.385 13 K N 3.895 124.291 120.400 -0.007 0.000 2.316 13 K HA 0.117 4.430 4.320 -0.012 0.000 0.289 13 K C -0.895 175.711 176.600 0.010 0.000 1.070 13 K CA -0.274 56.010 56.287 -0.005 0.000 0.928 13 K CB 0.488 32.985 32.500 -0.005 0.000 1.039 13 K HN 0.185 8.432 8.250 -0.005 0.000 0.480 14 E N 7.001 127.212 120.200 0.018 0.000 2.224 14 E HA 0.259 4.644 4.350 0.058 0.000 0.265 14 E C -2.313 174.325 176.600 0.063 0.000 0.878 14 E CA -1.192 55.243 56.400 0.057 0.000 0.759 14 E CB 3.396 33.146 29.700 0.082 0.000 1.164 14 E HN 0.469 8.831 8.360 0.005 0.000 0.414 15 E N 3.332 123.570 120.200 0.064 0.000 2.331 15 E HA 0.510 4.972 4.350 0.008 -0.107 0.275 15 E C -1.630 174.990 176.600 0.033 0.000 0.895 15 E CA -0.459 55.957 56.400 0.028 0.000 0.753 15 E CB 3.393 33.096 29.700 0.006 0.000 1.216 15 E HN 0.339 8.741 8.360 0.071 0.000 0.434 16 A N 1.347 124.161 122.820 -0.009 0.000 2.568 16 A HA 0.356 4.696 4.320 0.034 0.000 0.291 16 A C -2.885 174.731 177.584 0.053 0.000 1.159 16 A CA -0.742 51.300 52.037 0.007 0.000 0.679 16 A CB 2.520 21.498 19.000 -0.037 0.000 1.285 16 A HN 0.882 9.003 8.150 -0.047 0.000 0.428 17 I N -1.760 118.863 120.570 0.088 0.000 2.569 17 I HA 0.503 4.924 4.170 0.268 -0.090 0.290 17 I C -1.242 174.934 176.117 0.098 0.000 1.088 17 I CA -1.428 59.961 61.300 0.149 0.000 1.047 17 I CB 2.545 40.601 38.000 0.094 0.000 1.237 17 I HN 0.080 8.326 8.210 0.061 0.000 0.421 18 K N 4.976 125.424 120.400 0.080 0.000 2.427 18 K HA 0.402 4.650 4.320 -0.120 0.000 0.252 18 K C -1.572 174.911 176.600 -0.195 0.000 0.931 18 K CA -2.280 53.909 56.287 -0.164 0.000 0.793 18 K CB 2.985 35.223 32.500 -0.437 0.000 1.211 18 K HN 1.011 9.299 8.250 0.233 0.102 0.426 19 E N 4.272 124.367 120.200 -0.176 0.000 2.301 19 E HA -0.035 4.476 4.350 -0.041 -0.186 0.275 19 E C -1.559 174.950 176.600 -0.152 0.000 1.030 19 E CA -0.290 56.046 56.400 -0.107 0.000 0.852 19 E CB 1.178 30.835 29.700 -0.072 0.000 1.060 19 E HN 0.340 8.594 8.360 -0.177 0.000 0.401 20 L N 4.892 126.102 121.223 -0.022 0.000 2.461 20 L HA 0.343 4.616 4.340 -0.111 0.000 0.242 20 L C -1.133 175.768 176.870 0.053 0.000 1.143 20 L CA -0.848 53.975 54.840 -0.028 0.000 0.984 20 L CB 3.279 45.290 42.059 -0.081 0.000 1.573 20 L HN 0.234 8.392 8.230 0.056 0.106 0.404 21 V N -4.724 115.221 119.914 0.052 0.000 2.806 21 V HA 0.207 4.355 4.120 0.048 0.000 0.239 21 V C -0.725 175.440 176.094 0.119 0.000 1.113 21 V CA 1.264 63.599 62.300 0.060 0.000 1.137 21 V CB 1.217 33.053 31.823 0.021 0.000 0.865 21 V HN -0.059 8.138 8.190 0.012 0.000 0.482 22 D N -1.807 118.675 120.400 0.136 0.000 2.636 22 D HA 0.153 4.927 4.640 0.223 0.000 0.275 22 D C -0.118 176.308 176.300 0.210 0.000 1.130 22 D CA -1.011 53.096 54.000 0.178 0.000 1.031 22 D CB 3.665 44.514 40.800 0.081 0.000 1.451 22 D HN -0.643 7.772 8.370 0.074 0.000 0.505 23 A N -0.849 122.105 122.820 0.224 0.000 1.903 23 A HA 0.047 4.364 4.320 -0.005 0.000 0.213 23 A C 1.137 178.706 177.584 -0.025 0.000 1.185 23 A CA 2.554 54.687 52.037 0.159 0.000 0.628 23 A CB 0.209 19.378 19.000 0.280 0.000 0.830 23 A HN 0.482 8.754 8.150 0.204 0.000 0.446 24 A N -0.818 121.999 122.820 -0.006 0.000 1.903 24 A HA -0.334 3.959 4.320 -0.045 0.000 0.219 24 A C 1.840 179.375 177.584 -0.081 0.000 1.191 24 A CA 3.292 55.305 52.037 -0.041 0.000 0.638 24 A CB -1.275 17.711 19.000 -0.023 0.000 0.823 24 A HN -0.087 8.249 8.150 0.029 -0.168 0.451 25 T N 0.341 114.845 114.554 -0.083 0.000 2.812 25 T HA -0.252 4.056 4.350 -0.071 0.000 0.264 25 T C 1.574 176.166 174.700 -0.180 0.000 1.042 25 T CA 4.049 66.090 62.100 -0.098 0.000 1.140 25 T CB -0.388 68.437 68.868 -0.071 0.000 0.870 25 T HN -0.213 7.994 8.240 -0.055 0.000 0.445 26 A N 1.484 124.101 122.820 -0.338 0.000 1.873 26 A HA -0.347 3.593 4.320 -0.633 0.000 0.218 26 A C 1.599 178.918 177.584 -0.441 0.000 1.193 26 A CA 3.262 54.913 52.037 -0.643 0.000 0.629 26 A CB -0.923 17.216 19.000 -1.435 0.000 0.826 26 A HN -0.529 7.378 8.150 -0.288 0.070 0.447 27 E N -2.410 117.552 120.200 -0.396 0.000 2.171 27 E HA -0.389 3.608 4.350 -0.589 0.000 0.197 27 E C 2.534 179.016 176.600 -0.197 0.000 0.997 27 E CA 3.388 59.569 56.400 -0.365 0.000 0.810 27 E CB -0.185 29.372 29.700 -0.238 0.000 0.738 27 E HN 0.560 8.602 8.360 -0.330 0.120 0.467 28 K N -1.239 119.084 120.400 -0.129 0.000 2.025 28 K HA -0.267 4.008 4.320 -0.074 0.000 0.207 28 K C 2.252 178.850 176.600 -0.003 0.000 1.049 28 K CA 2.877 59.127 56.287 -0.062 0.000 0.933 28 K CB -0.223 32.251 32.500 -0.043 0.000 0.714 28 K HN -0.837 7.181 8.250 -0.146 0.143 0.438 29 Y N 0.898 121.127 120.300 -0.119 0.000 2.138 29 Y HA -0.350 4.190 4.550 -0.016 0.000 0.286 29 Y C 2.015 177.954 175.900 0.065 0.000 1.115 29 Y CA 3.683 61.745 58.100 -0.064 0.000 1.105 29 Y CB 0.290 38.652 38.460 -0.163 0.000 1.004 29 Y HN -0.134 8.098 8.280 0.041 0.073 0.494 30 F N -1.626 118.443 119.950 0.198 0.000 2.087 30 F HA -0.444 4.228 4.527 0.240 0.000 0.299 30 F C 2.255 178.142 175.800 0.146 0.000 1.100 30 F CA 2.223 60.287 58.000 0.106 0.000 1.226 30 F CB -0.625 38.251 39.000 -0.207 0.000 0.983 30 F HN 0.855 9.166 8.300 0.191 0.104 0.479 31 K N -0.977 119.570 120.400 0.244 0.000 2.057 31 K HA -0.265 4.386 4.320 0.550 0.000 0.206 31 K C 2.585 179.294 176.600 0.181 0.000 1.050 31 K CA 2.711 59.145 56.287 0.245 0.000 0.935 31 K CB -0.489 31.993 32.500 -0.031 0.000 0.715 31 K HN -0.523 7.673 8.250 0.101 0.114 0.439 32 L N -1.357 119.909 121.223 0.071 0.000 2.191 32 L HA -0.361 3.982 4.340 0.004 0.000 0.212 32 L C 2.232 179.106 176.870 0.006 0.000 1.103 32 L CA 3.100 57.938 54.840 -0.004 0.000 0.769 32 L CB -0.062 41.942 42.059 -0.093 0.000 0.908 32 L HN -0.654 7.526 8.230 0.045 0.077 0.438 33 Y N 0.280 120.532 120.300 -0.080 0.000 2.176 33 Y HA -0.455 4.031 4.550 -0.106 0.000 0.291 33 Y C 0.990 176.896 175.900 0.010 0.000 1.122 33 Y CA 3.584 61.651 58.100 -0.054 0.000 1.128 33 Y CB -0.079 38.390 38.460 0.016 0.000 1.005 33 Y HN -0.101 8.162 8.280 0.189 0.130 0.509 34 A N -1.658 121.353 122.820 0.319 0.000 2.019 34 A HA -0.321 4.054 4.320 0.092 0.000 0.219 34 A C 1.678 179.284 177.584 0.036 0.000 1.164 34 A CA 2.579 54.709 52.037 0.156 0.000 0.644 34 A CB -0.710 18.389 19.000 0.165 0.000 0.805 34 A HN -0.022 8.408 8.150 0.468 0.000 0.449 35 N N -3.698 115.043 118.700 0.068 0.000 2.376 35 N HA -0.102 4.668 4.740 0.051 0.000 0.177 35 N C 0.613 176.100 175.510 -0.038 0.000 1.024 35 N CA 1.876 54.949 53.050 0.038 0.000 0.893 35 N CB 0.329 38.857 38.487 0.068 0.000 0.980 35 N HN -0.202 8.213 8.380 0.112 0.032 0.439 36 A N 0.106 122.869 122.820 -0.095 0.000 1.887 36 A HA 0.108 4.375 4.320 -0.088 0.000 0.210 36 A C 1.493 178.962 177.584 -0.192 0.000 1.221 36 A CA 1.980 53.939 52.037 -0.130 0.000 0.635 36 A CB 0.211 19.130 19.000 -0.136 0.000 0.881 36 A HN -0.563 7.417 8.150 -0.098 0.111 0.456 37 K N -1.751 118.438 120.400 -0.352 0.000 1.985 37 K HA -0.159 3.980 4.320 -0.302 0.000 0.210 37 K C 0.645 177.107 176.600 -0.230 0.000 1.047 37 K CA 2.209 58.257 56.287 -0.399 0.000 0.932 37 K CB 0.113 32.102 32.500 -0.853 0.000 0.716 37 K HN 0.482 8.346 8.250 -0.455 0.113 0.439 38 T N -8.926 105.511 114.554 -0.195 0.000 2.598 38 T HA 0.061 4.356 4.350 -0.091 0.000 0.254 38 T C -1.955 172.704 174.700 -0.068 0.000 0.889 38 T CA -2.620 59.417 62.100 -0.105 0.000 1.091 38 T CB 2.343 71.161 68.868 -0.083 0.000 1.437 38 T HN -0.921 7.176 8.240 -0.237 0.000 0.542 39 V N -0.836 119.049 119.914 -0.049 0.000 2.863 39 V HA 0.127 4.239 4.120 -0.012 0.000 0.307 39 V C -0.233 175.849 176.094 -0.019 0.000 1.061 39 V CA -0.485 61.800 62.300 -0.024 0.000 1.024 39 V CB 0.921 32.731 31.823 -0.021 0.000 1.049 39 V HN 0.131 8.289 8.190 -0.053 0.000 0.471 40 E N 1.339 121.558 120.200 0.033 0.000 2.102 40 E HA 0.152 4.493 4.350 -0.015 0.000 0.263 40 E C -1.521 175.131 176.600 0.086 0.000 0.894 40 E CA -0.773 55.680 56.400 0.089 0.000 0.746 40 E CB -0.096 29.766 29.700 0.270 0.000 1.129 40 E HN 0.273 8.659 8.360 0.044 0.000 0.416 41 G N 3.054 111.828 108.800 -0.042 0.000 3.434 41 G HA2 0.494 4.493 3.960 0.065 0.000 0.197 41 G HA3 0.494 4.620 3.960 -0.041 -0.190 0.197 41 G C -0.917 173.991 174.900 0.012 0.000 1.559 41 G CA -0.692 44.406 45.100 -0.003 0.000 0.852 41 G HN -0.028 8.154 8.290 -0.181 0.000 0.682 42 V N -3.057 116.837 119.914 -0.034 0.000 3.139 42 V HA -0.046 4.166 4.120 0.153 0.000 0.307 42 V C -1.418 174.628 176.094 -0.080 0.000 1.095 42 V CA 0.550 62.869 62.300 0.032 0.000 1.160 42 V CB 0.952 32.782 31.823 0.012 0.000 1.003 42 V HN -0.055 8.103 8.190 -0.053 0.000 0.489 43 W N 2.362 123.705 121.300 0.072 0.000 2.631 43 W HA 0.520 5.434 4.660 0.124 -0.179 0.321 43 W C -0.692 175.886 176.519 0.099 0.000 1.004 43 W CA -1.209 56.204 57.345 0.112 0.000 1.291 43 W CB 2.801 32.347 29.460 0.143 0.000 1.300 43 W HN 0.040 8.404 8.180 0.306 0.000 0.422 44 T N 7.299 121.996 114.554 0.238 0.000 2.809 44 T HA 0.282 4.738 4.350 0.176 0.000 0.296 44 T C -1.643 173.139 174.700 0.137 0.000 1.015 44 T CA -0.879 61.315 62.100 0.156 0.000 0.954 44 T CB 0.693 69.597 68.868 0.059 0.000 0.950 44 T HN 1.069 9.270 8.240 0.139 0.122 0.450 45 Y N 8.528 128.814 120.300 -0.023 0.000 2.320 45 Y HA 0.097 4.604 4.550 -0.290 -0.131 0.324 45 Y C -0.932 174.891 175.900 -0.129 0.000 1.190 45 Y CA -0.006 57.972 58.100 -0.204 0.000 1.215 45 Y CB 1.963 40.216 38.460 -0.343 0.000 1.221 45 Y HN 0.373 8.791 8.280 0.231 0.000 0.486 46 K N 5.621 125.478 120.400 -0.906 0.000 2.323 46 K HA 0.247 4.384 4.320 -0.305 0.000 0.259 46 K C -1.405 174.755 176.600 -0.734 0.000 0.947 46 K CA -0.996 54.942 56.287 -0.581 0.000 0.819 46 K CB 2.045 34.329 32.500 -0.360 0.000 1.109 46 K HN 0.648 7.971 8.250 -1.370 0.105 0.429 47 D N 6.342 126.571 120.400 -0.285 0.000 2.881 47 D HA 0.148 4.738 4.640 -0.083 0.000 0.240 47 D C -0.351 175.895 176.300 -0.090 0.000 1.249 47 D CA 0.546 54.489 54.000 -0.096 0.000 0.839 47 D CB -0.148 40.689 40.800 0.061 0.000 1.042 47 D HN 0.600 8.871 8.370 -0.166 0.000 0.475 48 E N -1.023 119.089 120.200 -0.146 0.000 2.372 48 E HA 0.092 4.402 4.350 -0.066 0.000 0.201 48 E C 0.144 176.688 176.600 -0.092 0.000 0.938 48 E CA 0.802 57.144 56.400 -0.097 0.000 0.944 48 E CB 1.688 31.332 29.700 -0.094 0.000 0.937 48 E HN 0.175 8.297 8.360 -0.232 0.099 0.495 49 T N -0.975 113.502 114.554 -0.127 0.000 4.898 49 T HA -0.006 4.285 4.350 -0.098 0.000 0.313 49 T C -2.225 172.376 174.700 -0.165 0.000 0.900 49 T CA 0.578 62.608 62.100 -0.116 0.000 0.811 49 T CB 0.122 68.938 68.868 -0.087 0.000 0.848 49 T HN -0.398 7.733 8.240 -0.182 0.000 0.377 50 K N -1.179 119.107 120.400 -0.189 0.000 4.361 50 K HA -0.421 3.915 4.320 0.027 0.000 0.294 50 K C -1.930 174.644 176.600 -0.044 0.000 0.970 50 K CA 1.090 57.263 56.287 -0.190 0.000 0.913 50 K CB -2.274 29.813 32.500 -0.688 0.000 1.583 50 K HN 0.163 8.314 8.250 -0.165 0.000 0.438 51 T N -0.410 113.995 114.554 -0.248 0.000 2.863 51 T HA 0.783 5.440 4.350 0.250 -0.157 0.285 51 T C -0.982 173.636 174.700 -0.136 0.000 1.009 51 T CA -1.226 60.842 62.100 -0.052 0.000 0.989 51 T CB 2.330 71.110 68.868 -0.146 0.000 1.004 51 T HN -0.391 7.421 8.240 -0.714 0.000 0.455 52 F N 4.313 124.337 119.950 0.122 0.000 2.482 52 F HA 0.296 5.022 4.527 0.332 0.000 0.331 52 F C -1.508 174.257 175.800 -0.058 0.000 1.115 52 F CA -0.542 57.558 58.000 0.168 0.000 0.955 52 F CB 4.092 43.229 39.000 0.229 0.000 1.136 52 F HN 1.158 9.553 8.300 0.344 0.112 0.452 53 T N 6.220 120.843 114.554 0.115 0.000 2.840 53 T HA 0.436 4.862 4.350 -0.114 -0.144 0.287 53 T C -2.118 172.457 174.700 -0.209 0.000 0.991 53 T CA -0.362 61.699 62.100 -0.064 0.000 0.964 53 T CB 1.846 70.682 68.868 -0.052 0.000 0.954 53 T HN 0.386 8.751 8.240 0.208 0.000 0.438 54 V N 7.655 127.318 119.914 -0.419 0.000 2.686 54 V HA 0.879 4.847 4.120 -0.612 -0.215 0.306 54 V C -2.820 173.034 176.094 -0.400 0.000 1.065 54 V CA -2.532 59.354 62.300 -0.689 0.000 0.894 54 V CB 3.001 33.903 31.823 -1.534 0.000 1.004 54 V HN 0.331 8.319 8.190 -0.337 0.000 0.424 55 T N 7.101 121.480 114.554 -0.292 0.000 2.883 55 T HA 0.310 4.609 4.350 -0.165 -0.048 0.301 55 T C -2.406 172.220 174.700 -0.123 0.000 1.158 55 T CA -1.724 60.274 62.100 -0.169 0.000 1.007 55 T CB 1.526 70.327 68.868 -0.111 0.000 1.186 55 T HN 0.027 8.087 8.240 -0.299 0.000 0.499 56 E N 0.000 120.151 120.200 -0.082 0.000 0.000 56 E HA 0.000 4.327 4.350 -0.038 0.000 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 -0.040 0.000 0.000 56 E HN 0.000 8.313 8.360 -0.079 0.000 0.000