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 1zad_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPIA YKTcPEGKNL cYKMFMMSDL TIPVKRGcID VcPKNSLLVK DATA SEQUENCE YVccNTDRcN 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 L HA 0.000 4.346 4.340 0.009 0.000 0.249 1 L C 0.000 176.884 176.870 0.023 0.000 1.165 1 L CA 0.000 54.848 54.840 0.013 0.000 0.813 1 L CB 0.000 42.064 42.059 0.008 0.000 0.961 2 K N 1.733 122.144 120.400 0.019 0.000 2.281 2 K HA 0.716 5.319 4.320 0.099 -0.224 0.272 2 K C -1.119 175.486 176.600 0.009 0.000 1.048 2 K CA -1.000 55.323 56.287 0.059 0.000 0.898 2 K CB 0.711 33.269 32.500 0.096 0.000 1.128 2 K HN -0.196 8.274 8.250 -0.006 -0.224 0.460 3 c N 4.518 123.141 118.600 0.039 0.000 2.411 3 c HA 0.261 4.803 4.570 -0.046 0.000 0.330 3 c C -1.185 172.935 174.090 0.050 0.000 1.224 3 c CA -0.974 55.349 56.329 -0.010 0.000 1.770 3 c CB 1.633 44.108 42.510 -0.060 0.000 2.297 3 c HN 0.922 9.190 8.230 0.063 0.000 0.507 4 N N 1.655 120.361 118.700 0.011 0.000 2.476 4 N HA 0.451 5.403 4.740 0.178 -0.105 0.276 4 N C -0.127 175.370 175.510 -0.022 0.000 1.204 4 N CA -1.105 51.982 53.050 0.061 0.000 0.974 4 N CB 1.696 40.209 38.487 0.043 0.000 1.204 4 N HN 0.314 9.012 8.380 -0.046 -0.345 0.543 5 K N -1.143 119.251 120.400 -0.010 0.000 2.836 5 K HA 0.289 4.560 4.320 -0.082 0.000 0.300 5 K C 1.661 178.221 176.600 -0.066 0.000 1.004 5 K CA -0.740 55.516 56.287 -0.051 0.000 1.140 5 K CB 0.712 33.191 32.500 -0.035 0.000 1.458 5 K HN -0.291 7.976 8.250 0.028 0.000 0.550 6 L N -0.024 121.160 121.223 -0.066 0.000 2.081 6 L HA -0.231 4.049 4.340 -0.101 0.000 0.212 6 L C -0.753 176.088 176.870 -0.048 0.000 1.080 6 L CA 2.606 57.404 54.840 -0.070 0.000 0.754 6 L CB -0.220 41.805 42.059 -0.056 0.000 0.893 6 L HN 0.011 8.206 8.230 -0.059 0.000 0.433 7 V N -1.863 118.036 119.914 -0.025 0.000 2.398 7 V HA 0.206 4.322 4.120 -0.007 0.000 0.286 7 V C -1.684 174.418 176.094 0.013 0.000 1.026 7 V CA -3.066 59.231 62.300 -0.005 0.000 0.868 7 V CB 1.450 33.274 31.823 0.001 0.000 0.982 7 V HN -0.604 7.566 8.190 -0.022 0.006 0.443 8 P HA -0.042 4.398 4.420 0.033 0.000 0.238 8 P C -1.893 175.446 177.300 0.065 0.000 1.649 8 P CA 0.971 64.090 63.100 0.032 0.000 0.960 8 P CB -2.008 29.701 31.700 0.015 0.000 1.911 9 I N -1.714 118.914 120.570 0.096 0.000 4.193 9 I HA 0.064 4.308 4.170 0.123 0.000 0.287 9 I C -1.478 174.732 176.117 0.154 0.000 1.175 9 I CA -0.830 60.536 61.300 0.110 0.000 1.320 9 I CB 2.844 40.875 38.000 0.051 0.000 1.523 9 I HN -0.240 7.956 8.210 0.087 0.067 0.450 10 A N 0.529 123.407 122.820 0.097 0.000 2.318 10 A HA 0.452 4.692 4.320 -0.134 0.000 0.324 10 A C -2.568 175.067 177.584 0.085 0.000 1.170 10 A CA -1.126 50.907 52.037 -0.006 0.000 0.810 10 A CB 1.597 20.566 19.000 -0.052 0.000 1.198 10 A HN -0.594 7.599 8.150 0.072 0.000 0.484 11 Y N -2.235 118.047 120.300 -0.030 0.000 2.597 11 Y HA 0.658 5.236 4.550 -0.045 -0.054 0.340 11 Y C -2.054 173.827 175.900 -0.031 0.000 1.097 11 Y CA -1.931 56.148 58.100 -0.036 0.000 1.037 11 Y CB 2.540 40.980 38.460 -0.034 0.000 1.305 11 Y HN 0.069 7.920 8.280 -0.715 0.000 0.463 12 K N -1.498 118.965 120.400 0.105 0.000 2.283 12 K HA 0.398 4.715 4.320 -0.004 0.000 0.257 12 K C -1.647 175.004 176.600 0.084 0.000 1.066 12 K CA -2.261 54.050 56.287 0.039 0.000 0.891 12 K CB 3.797 36.287 32.500 -0.017 0.000 1.438 12 K HN 0.612 8.940 8.250 0.130 0.000 0.464 13 T N 2.267 116.848 114.554 0.046 0.000 2.749 13 T HA 0.259 4.873 4.350 0.056 -0.230 0.295 13 T C 0.319 175.033 174.700 0.022 0.000 0.936 13 T CA 0.833 62.958 62.100 0.041 0.000 1.060 13 T CB 0.038 68.925 68.868 0.031 0.000 0.904 13 T HN 0.048 8.301 8.240 0.023 0.000 0.500 14 c N 9.183 127.794 118.600 0.019 0.000 2.667 14 c HA 0.166 4.738 4.570 0.003 0.000 0.392 14 c C -1.080 173.018 174.090 0.013 0.000 1.332 14 c CA -1.726 54.608 56.329 0.009 0.000 1.594 14 c CB -1.710 40.803 42.510 0.004 0.000 2.345 14 c HN 0.989 9.121 8.230 0.024 0.113 0.594 15 P HA -0.085 4.342 4.420 0.011 0.000 0.281 15 P C -0.783 176.525 177.300 0.015 0.000 1.274 15 P CA -0.670 62.437 63.100 0.012 0.000 0.794 15 P CB 0.688 32.394 31.700 0.009 0.000 1.201 16 E N -0.657 119.551 120.200 0.013 0.000 2.585 16 E HA -0.331 4.028 4.350 0.015 0.000 0.252 16 E C 0.758 177.368 176.600 0.017 0.000 0.981 16 E CA 2.235 58.643 56.400 0.014 0.000 0.943 16 E CB -0.253 29.454 29.700 0.011 0.000 0.923 16 E HN 0.163 8.530 8.360 0.011 0.000 0.486 17 G N 4.855 113.667 108.800 0.020 0.000 2.397 17 G HA2 -0.379 3.594 3.960 0.022 0.000 0.211 17 G HA3 -0.379 3.595 3.960 0.023 0.000 0.211 17 G C -1.022 173.897 174.900 0.031 0.000 1.077 17 G CA -0.229 44.885 45.100 0.023 0.000 0.649 17 G HN 0.347 8.648 8.290 0.019 0.000 0.511 18 K N 1.686 122.105 120.400 0.032 0.000 2.449 18 K HA 0.187 4.638 4.320 0.050 -0.101 0.257 18 K C -1.666 174.954 176.600 0.033 0.000 0.989 18 K CA -0.849 55.462 56.287 0.041 0.000 0.916 18 K CB 1.079 33.608 32.500 0.048 0.000 1.136 18 K HN -0.365 7.832 8.250 0.027 0.069 0.439 19 N N 4.690 123.412 118.700 0.036 0.000 2.238 19 N HA 0.168 4.923 4.740 0.024 0.000 0.235 19 N C -1.703 173.827 175.510 0.033 0.000 1.209 19 N CA -0.710 52.357 53.050 0.029 0.000 0.879 19 N CB 1.654 40.156 38.487 0.025 0.000 1.136 19 N HN 0.329 8.734 8.380 0.042 0.000 0.517 20 L N -2.437 118.815 121.223 0.049 0.000 2.362 20 L HA 0.412 4.780 4.340 0.047 0.000 0.271 20 L C -1.803 175.105 176.870 0.062 0.000 1.002 20 L CA -1.264 53.614 54.840 0.064 0.000 0.818 20 L CB 3.858 45.970 42.059 0.088 0.000 1.298 20 L HN -0.273 7.935 8.230 0.058 0.057 0.420 21 c N 0.339 118.964 118.600 0.041 0.000 2.379 21 c HA 0.812 5.474 4.570 -0.095 -0.150 0.323 21 c C -0.631 173.484 174.090 0.041 0.000 1.262 21 c CA -1.642 54.671 56.329 -0.028 0.000 1.581 21 c CB 0.247 42.721 42.510 -0.060 0.000 2.221 21 c HN 0.455 8.711 8.230 0.045 0.000 0.497 22 Y N -0.693 119.595 120.300 -0.019 0.000 2.605 22 Y HA 0.936 5.664 4.550 0.007 -0.173 0.343 22 Y C -2.469 173.375 175.900 -0.093 0.000 1.036 22 Y CA -3.228 54.854 58.100 -0.030 0.000 1.065 22 Y CB 3.864 42.303 38.460 -0.035 0.000 1.288 22 Y HN 1.254 9.114 8.280 -0.514 0.111 0.481 23 K N -1.087 119.425 120.400 0.186 0.000 2.652 23 K HA 0.321 4.654 4.320 -0.172 -0.117 0.249 23 K C -1.768 174.704 176.600 -0.213 0.000 0.986 23 K CA -1.007 55.215 56.287 -0.108 0.000 0.867 23 K CB 1.855 34.221 32.500 -0.224 0.000 1.201 23 K HN 0.469 8.772 8.250 0.261 0.104 0.450 24 M N 4.918 124.335 119.600 -0.306 0.000 2.144 24 M HA 0.408 5.019 4.480 -0.186 -0.242 0.356 24 M C -1.389 174.677 176.300 -0.389 0.000 1.217 24 M CA -0.168 54.932 55.300 -0.334 0.000 1.087 24 M CB 1.813 34.142 32.600 -0.451 0.000 1.609 24 M HN 0.827 8.898 8.290 -0.205 0.096 0.467 25 F N 3.364 123.306 119.950 -0.014 0.000 2.426 25 F HA 0.362 4.892 4.527 0.004 0.000 0.348 25 F C -1.161 174.657 175.800 0.030 0.000 1.124 25 F CA -0.823 57.184 58.000 0.012 0.000 1.008 25 F CB 1.557 40.569 39.000 0.021 0.000 1.139 25 F HN 0.832 9.245 8.300 0.385 0.118 0.452 26 M N 3.290 122.979 119.600 0.148 0.000 2.255 26 M HA 0.081 4.742 4.480 0.117 -0.111 0.336 26 M C 0.912 177.279 176.300 0.112 0.000 1.135 26 M CA 0.932 56.298 55.300 0.110 0.000 1.145 26 M CB 1.685 34.322 32.600 0.062 0.000 1.473 26 M HN 0.579 8.927 8.290 0.097 0.000 0.462 27 M N -0.784 118.868 119.600 0.086 0.000 3.670 27 M HA -0.478 4.035 4.480 0.056 0.000 0.125 27 M C -0.916 175.425 176.300 0.069 0.000 0.697 27 M CA 3.428 58.768 55.300 0.067 0.000 0.645 27 M CB -1.246 31.388 32.600 0.057 0.000 1.656 27 M HN 0.703 9.041 8.290 0.081 0.000 0.248 28 S N -3.224 112.526 115.700 0.084 0.000 2.579 28 S HA 0.217 4.716 4.470 0.048 0.000 0.272 28 S C -2.145 172.501 174.600 0.076 0.000 1.141 28 S CA -1.555 56.681 58.200 0.059 0.000 0.843 28 S CB 1.837 65.054 63.200 0.029 0.000 1.122 28 S HN 0.194 8.520 8.310 0.102 0.045 0.468 29 D N 0.544 120.917 120.400 -0.044 0.000 2.379 29 D HA 0.031 4.566 4.640 -0.176 0.000 0.218 29 D C 0.964 177.102 176.300 -0.271 0.000 1.006 29 D CA 1.192 55.011 54.000 -0.301 0.000 0.893 29 D CB 0.191 40.661 40.800 -0.551 0.000 1.019 29 D HN 0.263 8.597 8.370 -0.060 0.000 0.503 30 L N -0.764 120.370 121.223 -0.147 0.000 2.211 30 L HA -0.360 3.904 4.340 -0.127 0.000 0.216 30 L C 0.801 177.640 176.870 -0.052 0.000 1.092 30 L CA 2.168 56.949 54.840 -0.098 0.000 0.767 30 L CB -0.375 41.651 42.059 -0.055 0.000 0.894 30 L HN -0.184 7.981 8.230 -0.110 0.000 0.437 31 T N -5.256 109.293 114.554 -0.008 0.000 3.133 31 T HA 0.013 4.381 4.350 0.029 0.000 0.329 31 T C -0.491 174.277 174.700 0.112 0.000 1.248 31 T CA -0.780 61.348 62.100 0.046 0.000 0.933 31 T CB 1.114 70.017 68.868 0.059 0.000 1.943 31 T HN -0.854 7.352 8.240 -0.002 0.033 0.572 32 I N 0.563 121.217 120.570 0.139 0.000 2.488 32 I HA 0.196 4.509 4.170 0.239 0.000 0.299 32 I C -1.407 174.847 176.117 0.229 0.000 0.984 32 I CA -3.088 58.322 61.300 0.183 0.000 1.250 32 I CB 0.397 38.455 38.000 0.096 0.000 1.389 32 I HN -0.057 8.214 8.210 0.102 0.000 0.488 33 P HA -0.034 4.387 4.420 0.001 0.000 0.285 33 P C -1.387 175.836 177.300 -0.128 0.000 1.282 33 P CA -0.207 62.802 63.100 -0.151 0.000 0.778 33 P CB 0.563 31.823 31.700 -0.733 0.000 1.222 34 V N -6.880 112.899 119.914 -0.225 0.000 3.159 34 V HA 0.315 4.390 4.120 -0.075 0.000 0.234 34 V C -0.039 175.971 176.094 -0.140 0.000 1.313 34 V CA 0.400 62.627 62.300 -0.121 0.000 1.271 34 V CB 1.755 33.538 31.823 -0.067 0.000 1.053 34 V HN -0.166 7.784 8.190 -0.401 0.000 0.476 35 K N -0.627 119.650 120.400 -0.204 0.000 2.532 35 K HA 0.382 4.619 4.320 -0.138 0.000 0.265 35 K C -2.227 174.243 176.600 -0.217 0.000 0.948 35 K CA -0.388 55.804 56.287 -0.158 0.000 0.842 35 K CB 4.555 37.009 32.500 -0.077 0.000 1.392 35 K HN -0.297 7.777 8.250 -0.294 0.000 0.436 36 R N -0.922 119.442 120.500 -0.225 0.000 2.633 36 R HA 0.246 4.411 4.340 -0.398 -0.064 0.256 36 R C -2.616 173.381 176.300 -0.505 0.000 1.131 36 R CA -0.638 55.234 56.100 -0.380 0.000 0.994 36 R CB 3.062 33.171 30.300 -0.319 0.000 1.261 36 R HN 0.333 8.490 8.270 -0.188 0.000 0.446 37 G N -0.171 108.007 108.800 -1.037 0.000 2.871 37 G HA2 0.342 4.054 3.960 -0.414 0.000 0.282 37 G HA3 0.342 3.969 3.960 -0.555 0.000 0.282 37 G C -3.100 171.323 174.900 -0.796 0.000 1.212 37 G CA -0.022 44.638 45.100 -0.734 0.000 0.812 37 G HN -0.103 6.989 8.290 -1.996 0.000 0.547 38 c N -1.277 117.104 118.600 -0.366 0.000 2.401 38 c HA 1.080 5.717 4.570 -0.136 -0.148 0.356 38 c C -1.022 173.152 174.090 0.139 0.000 1.192 38 c CA -0.963 55.298 56.329 -0.113 0.000 2.028 38 c CB 2.215 44.701 42.510 -0.041 0.000 2.344 38 c HN 0.161 8.255 8.230 -0.226 0.000 0.525 39 I N -1.828 118.859 120.570 0.195 0.000 3.171 39 I HA 0.186 4.466 4.170 0.183 0.000 0.312 39 I C -2.000 174.193 176.117 0.127 0.000 1.402 39 I CA -1.108 60.324 61.300 0.220 0.000 0.926 39 I CB 3.957 42.155 38.000 0.330 0.000 1.320 39 I HN 0.762 8.949 8.210 0.131 0.102 0.522 40 D N 0.693 121.150 120.400 0.094 0.000 2.463 40 D HA 0.014 4.691 4.640 0.062 0.000 0.237 40 D C -0.723 175.611 176.300 0.056 0.000 1.013 40 D CA 1.156 55.194 54.000 0.063 0.000 0.910 40 D CB 1.322 42.150 40.800 0.046 0.000 1.080 40 D HN 0.010 8.434 8.370 0.089 0.000 0.498 41 V N 0.155 120.100 119.914 0.052 0.000 2.623 41 V HA -0.031 4.115 4.120 0.042 0.000 0.304 41 V C -0.990 175.125 176.094 0.035 0.000 1.054 41 V CA -1.103 61.220 62.300 0.039 0.000 0.882 41 V CB 2.889 34.726 31.823 0.023 0.000 1.002 41 V HN -0.590 7.633 8.190 0.054 0.000 0.424 42 c N 8.755 127.381 118.600 0.043 0.000 2.648 42 c HA 0.131 4.728 4.570 0.046 0.000 0.406 42 c C -0.936 173.163 174.090 0.016 0.000 1.406 42 c CA -1.499 54.859 56.329 0.048 0.000 1.610 42 c CB -1.536 41.017 42.510 0.073 0.000 2.451 42 c HN 0.447 8.705 8.230 0.047 0.000 0.608 43 P HA 0.024 4.403 4.420 -0.068 0.000 0.272 43 P C -1.790 175.379 177.300 -0.219 0.000 1.254 43 P CA -0.529 62.529 63.100 -0.070 0.000 0.795 43 P CB 0.842 32.534 31.700 -0.013 0.000 1.022 44 K N 0.657 120.881 120.400 -0.293 0.000 2.339 44 K HA -0.142 4.044 4.320 -0.223 0.000 0.286 44 K C 0.045 176.274 176.600 -0.618 0.000 1.050 44 K CA -0.002 56.094 56.287 -0.319 0.000 0.956 44 K CB -0.158 32.221 32.500 -0.202 0.000 0.990 44 K HN -0.032 8.078 8.250 -0.233 0.000 0.475 45 N N 3.101 121.520 118.700 -0.469 0.000 2.381 45 N HA 0.060 4.165 4.740 -1.060 0.000 0.254 45 N C -0.684 174.666 175.510 -0.266 0.000 1.264 45 N CA 0.221 52.992 53.050 -0.466 0.000 0.942 45 N CB 1.332 39.763 38.487 -0.093 0.000 1.190 45 N HN 0.066 8.287 8.380 -0.264 0.000 0.495 46 S N 0.067 115.693 115.700 -0.124 0.000 2.810 46 S HA 0.315 4.741 4.470 -0.073 0.000 0.315 46 S C -0.514 174.096 174.600 0.016 0.000 1.138 46 S CA -0.735 57.437 58.200 -0.047 0.000 0.889 46 S CB 2.973 66.162 63.200 -0.019 0.000 1.236 46 S HN -0.051 8.249 8.310 -0.018 0.000 0.548 47 L N -1.489 119.744 121.223 0.016 0.000 2.416 47 L HA 0.086 4.443 4.340 0.028 0.000 0.216 47 L C -0.190 176.706 176.870 0.043 0.000 1.098 47 L CA 1.907 56.763 54.840 0.026 0.000 0.840 47 L CB 0.203 42.269 42.059 0.012 0.000 0.981 47 L HN 0.291 8.524 8.230 0.005 0.000 0.462 48 L N -3.935 117.319 121.223 0.051 0.000 2.307 48 L HA 0.069 4.440 4.340 0.051 0.000 0.211 48 L C -0.948 175.978 176.870 0.094 0.000 1.099 48 L CA 0.907 55.783 54.840 0.061 0.000 0.816 48 L CB 0.603 42.693 42.059 0.050 0.000 0.952 48 L HN -0.378 7.854 8.230 0.044 0.025 0.455 49 V N -4.331 115.661 119.914 0.130 0.000 3.102 49 V HA 0.529 4.945 4.120 0.173 -0.193 0.312 49 V C -1.647 174.599 176.094 0.254 0.000 1.135 49 V CA -2.146 60.273 62.300 0.197 0.000 1.022 49 V CB 3.775 35.741 31.823 0.238 0.000 1.056 49 V HN -0.386 7.874 8.190 0.118 0.000 0.436 50 K N 1.552 122.138 120.400 0.309 0.000 2.450 50 K HA 0.492 5.174 4.320 0.280 -0.194 0.257 50 K C -1.645 175.212 176.600 0.429 0.000 0.953 50 K CA -1.582 54.901 56.287 0.327 0.000 0.844 50 K CB 2.539 35.166 32.500 0.212 0.000 1.103 50 K HN 0.542 8.933 8.250 0.310 0.045 0.429 51 Y N 5.557 125.936 120.300 0.131 0.000 2.477 51 Y HA -0.002 4.634 4.550 0.143 0.000 0.349 51 Y C -0.345 175.642 175.900 0.146 0.000 0.977 51 Y CA -0.592 57.577 58.100 0.114 0.000 1.214 51 Y CB 0.137 38.606 38.460 0.014 0.000 1.124 51 Y HN 0.547 9.319 8.280 0.498 -0.194 0.521 52 V N 6.789 126.883 119.914 0.299 0.000 2.277 52 V HA 0.140 4.380 4.120 0.200 0.000 0.269 52 V C -1.028 175.203 176.094 0.229 0.000 1.036 52 V CA -0.655 61.800 62.300 0.259 0.000 0.821 52 V CB 0.173 32.189 31.823 0.322 0.000 1.052 52 V HN 0.095 8.467 8.190 0.302 0.000 0.462 53 c N 6.898 125.611 118.600 0.189 0.000 2.398 53 c HA 0.282 5.095 4.570 0.234 -0.104 0.364 53 c C 0.175 174.339 174.090 0.123 0.000 1.219 53 c CA -0.124 56.312 56.329 0.179 0.000 2.312 53 c CB 0.598 43.204 42.510 0.161 0.000 2.428 53 c HN 0.382 8.712 8.230 0.168 0.000 0.564 54 c N 1.275 119.937 118.600 0.104 0.000 3.320 54 c HA 0.446 5.052 4.570 0.060 0.000 0.335 54 c C -2.214 171.906 174.090 0.051 0.000 1.430 54 c CA -1.327 55.041 56.329 0.065 0.000 1.271 54 c CB 2.383 44.924 42.510 0.051 0.000 1.609 54 c HN 0.836 9.137 8.230 0.118 0.000 0.457 55 N N -2.542 116.178 118.700 0.032 0.000 2.307 55 N HA 0.076 4.833 4.740 0.028 0.000 0.248 55 N C -1.548 173.967 175.510 0.009 0.000 1.322 55 N CA -0.046 53.018 53.050 0.024 0.000 0.861 55 N CB 1.547 40.049 38.487 0.025 0.000 1.303 55 N HN 0.155 8.552 8.380 0.027 0.000 0.498 56 T N -2.436 112.119 114.554 0.002 0.000 2.859 56 T HA 0.085 4.428 4.350 -0.012 0.000 0.281 56 T C -0.750 173.930 174.700 -0.033 0.000 1.005 56 T CA -1.607 60.485 62.100 -0.013 0.000 1.025 56 T CB 1.902 70.763 68.868 -0.013 0.000 0.977 56 T HN -0.649 7.595 8.240 0.007 0.000 0.458 57 D N 4.164 124.537 120.400 -0.045 0.000 2.434 57 D HA -0.243 4.478 4.640 -0.063 -0.119 0.252 57 D C 0.289 176.509 176.300 -0.133 0.000 1.185 57 D CA 1.836 55.789 54.000 -0.078 0.000 0.886 57 D CB -0.236 40.520 40.800 -0.073 0.000 1.148 57 D HN 0.208 8.557 8.370 -0.035 0.000 0.483 58 R N -1.755 118.641 120.500 -0.174 0.000 3.527 58 R HA -0.483 3.917 4.340 -0.237 -0.202 0.288 58 R C -0.121 176.109 176.300 -0.117 0.000 1.146 58 R CA 0.832 56.800 56.100 -0.220 0.000 0.778 58 R CB -3.594 26.508 30.300 -0.331 0.000 1.289 58 R HN 0.923 9.005 8.270 -0.146 0.101 0.454 59 c N -4.594 113.963 118.600 -0.072 0.000 2.475 59 c HA -0.080 4.473 4.570 -0.028 0.000 0.279 59 c C -0.582 173.503 174.090 -0.008 0.000 1.322 59 c CA 0.457 56.769 56.329 -0.029 0.000 1.734 59 c CB 0.708 43.215 42.510 -0.006 0.000 2.005 59 c HN 0.161 8.348 8.230 -0.070 0.000 0.495 60 N N 0.000 118.684 118.700 -0.027 0.000 1.763 60 N HA 0.000 4.763 4.740 0.038 0.000 0.220 60 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 60 N CB 0.000 38.443 38.487 -0.074 0.000 1.341 60 N HN 0.000 8.349 8.380 -0.052 0.000 0.667