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 1rq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGNIRTSFVK RIAKEMIETH PGKFTDDFDT NKKLVEEFST VSTKHLRNKI DATA SEQUENCE AGYITRIISQ QK 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 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 G N -0.031 108.778 108.800 0.016 0.000 3.257 2 G HA2 0.296 4.265 3.960 0.015 0.000 0.205 2 G HA3 0.296 4.266 3.960 0.016 0.000 0.205 2 G C -1.690 173.223 174.900 0.022 0.000 1.234 2 G CA -0.481 44.629 45.100 0.017 0.000 0.918 2 G HN 0.294 8.595 8.290 0.017 0.000 0.602 3 N N 0.664 119.379 118.700 0.025 0.000 2.515 3 N HA 0.180 4.942 4.740 0.036 0.000 0.279 3 N C 0.624 176.159 175.510 0.041 0.000 1.164 3 N CA -0.246 52.825 53.050 0.035 0.000 0.982 3 N CB 1.347 39.856 38.487 0.037 0.000 1.170 3 N HN -0.019 8.373 8.380 0.021 0.000 0.474 4 I N 0.018 120.619 120.570 0.052 0.000 2.130 4 I HA -0.120 4.077 4.170 0.045 0.000 0.234 4 I C 0.263 176.422 176.117 0.070 0.000 1.067 4 I CA 0.976 62.309 61.300 0.055 0.000 1.339 4 I CB 0.341 38.373 38.000 0.053 0.000 1.073 4 I HN 0.221 8.465 8.210 0.055 0.000 0.405 5 R N -0.537 120.027 120.500 0.106 0.000 2.532 5 R HA -0.240 4.247 4.340 0.245 0.000 0.317 5 R C -1.223 175.152 176.300 0.125 0.000 1.026 5 R CA 0.423 56.610 56.100 0.145 0.000 0.846 5 R CB -0.137 30.212 30.300 0.083 0.000 2.375 5 R HN -0.241 8.099 8.270 0.116 0.000 0.497 6 T N 2.237 116.880 114.554 0.148 0.000 3.285 6 T HA -0.116 4.285 4.350 0.086 0.000 0.263 6 T C 0.638 175.381 174.700 0.071 0.000 0.836 6 T CA 0.095 62.252 62.100 0.095 0.000 0.849 6 T CB -0.215 68.695 68.868 0.070 0.000 1.252 6 T HN -0.043 8.304 8.240 0.178 0.000 0.617 7 S N 1.891 117.616 115.700 0.042 0.000 2.399 7 S HA -0.196 4.254 4.470 -0.034 0.000 0.231 7 S C 1.710 176.234 174.600 -0.127 0.000 1.022 7 S CA 2.569 60.722 58.200 -0.077 0.000 0.983 7 S CB -0.207 62.882 63.200 -0.186 0.000 0.803 7 S HN 0.216 8.564 8.310 0.065 0.000 0.480 8 F N -0.523 119.417 119.950 -0.017 0.000 2.171 8 F HA -0.282 4.238 4.527 -0.011 0.000 0.300 8 F C 1.379 177.153 175.800 -0.043 0.000 1.090 8 F CA 3.372 61.360 58.000 -0.020 0.000 1.293 8 F CB -0.241 38.750 39.000 -0.015 0.000 1.013 8 F HN -0.015 8.410 8.300 0.248 0.024 0.486 9 V N -0.770 119.203 119.914 0.099 0.000 2.427 9 V HA -0.612 3.506 4.120 -0.004 0.000 0.248 9 V C 1.451 177.463 176.094 -0.137 0.000 1.051 9 V CA 3.920 66.196 62.300 -0.040 0.000 1.048 9 V CB -0.423 31.331 31.823 -0.115 0.000 0.666 9 V HN -0.459 7.701 8.190 0.127 0.107 0.456 10 K N -0.353 119.968 120.400 -0.132 0.000 2.148 10 K HA -0.337 3.866 4.320 -0.195 0.000 0.204 10 K C 1.776 178.361 176.600 -0.024 0.000 1.050 10 K CA 3.255 59.488 56.287 -0.090 0.000 0.942 10 K CB -0.344 32.171 32.500 0.025 0.000 0.724 10 K HN -0.651 7.449 8.250 -0.082 0.101 0.446 11 R N -0.742 119.741 120.500 -0.027 0.000 2.075 11 R HA -0.256 4.074 4.340 -0.017 0.000 0.232 11 R C 2.398 178.710 176.300 0.019 0.000 1.126 11 R CA 3.319 59.413 56.100 -0.011 0.000 0.963 11 R CB -0.236 30.050 30.300 -0.022 0.000 0.858 11 R HN -0.384 7.750 8.270 -0.037 0.114 0.435 12 I N -0.863 119.726 120.570 0.032 0.000 2.226 12 I HA -0.441 3.777 4.170 0.080 0.000 0.245 12 I C 1.548 177.691 176.117 0.043 0.000 1.100 12 I CA 2.864 64.197 61.300 0.054 0.000 1.374 12 I CB -0.518 37.513 38.000 0.052 0.000 1.057 12 I HN -0.398 7.830 8.210 0.030 0.000 0.413 13 A N 0.165 122.987 122.820 0.004 0.000 1.877 13 A HA -0.393 3.949 4.320 0.036 0.000 0.216 13 A C 1.866 179.465 177.584 0.025 0.000 1.186 13 A CA 3.445 55.495 52.037 0.022 0.000 0.620 13 A CB -0.935 18.081 19.000 0.027 0.000 0.822 13 A HN -0.117 7.941 8.150 -0.033 0.071 0.443 14 K N -1.646 118.765 120.400 0.019 0.000 2.009 14 K HA -0.312 4.008 4.320 0.000 0.000 0.210 14 K C 2.512 179.085 176.600 -0.045 0.000 1.049 14 K CA 2.805 59.089 56.287 -0.004 0.000 0.929 14 K CB -0.542 31.957 32.500 -0.002 0.000 0.714 14 K HN -0.068 8.194 8.250 0.021 0.000 0.440 15 E N -0.601 119.581 120.200 -0.031 0.000 2.118 15 E HA -0.276 4.026 4.350 -0.081 0.000 0.195 15 E C 2.451 178.897 176.600 -0.258 0.000 0.992 15 E CA 2.522 58.882 56.400 -0.067 0.000 0.804 15 E CB -0.453 29.276 29.700 0.048 0.000 0.741 15 E HN -0.208 8.154 8.360 0.002 0.000 0.458 16 M N -1.585 117.921 119.600 -0.157 0.000 2.099 16 M HA -0.292 3.733 4.480 -0.759 0.000 0.262 16 M C 1.918 178.024 176.300 -0.324 0.000 1.067 16 M CA 3.585 58.726 55.300 -0.264 0.000 1.124 16 M CB 0.319 32.989 32.600 0.117 0.000 1.353 16 M HN -0.454 7.723 8.290 -0.022 0.099 0.410 17 I N -1.333 119.147 120.570 -0.149 0.000 2.277 17 I HA -0.345 3.773 4.170 -0.086 0.000 0.243 17 I C 1.963 178.005 176.117 -0.124 0.000 1.094 17 I CA 3.316 64.554 61.300 -0.103 0.000 1.393 17 I CB 0.219 38.195 38.000 -0.041 0.000 1.078 17 I HN 0.054 8.209 8.210 -0.092 0.000 0.417 18 E N -0.369 119.755 120.200 -0.127 0.000 2.472 18 E HA -0.183 4.131 4.350 -0.061 0.000 0.200 18 E C 1.285 177.820 176.600 -0.110 0.000 1.046 18 E CA 2.513 58.857 56.400 -0.093 0.000 0.871 18 E CB -0.510 29.146 29.700 -0.074 0.000 0.806 18 E HN 0.131 8.305 8.360 -0.128 0.109 0.533 19 T N -2.072 112.355 114.554 -0.212 0.000 3.055 19 T HA -0.113 4.155 4.350 -0.137 0.000 0.265 19 T C -0.754 173.925 174.700 -0.034 0.000 1.111 19 T CA 1.730 63.709 62.100 -0.202 0.000 1.118 19 T CB 0.435 69.002 68.868 -0.502 0.000 0.909 19 T HN -0.476 7.503 8.240 -0.310 0.075 0.501 20 H N 1.189 120.182 119.070 -0.128 0.000 3.172 20 H HA 0.345 4.875 4.556 -0.043 0.000 0.322 20 H C -1.837 173.465 175.328 -0.043 0.000 1.003 20 H CA -2.709 53.302 56.048 -0.061 0.000 1.466 20 H CB 2.333 32.072 29.762 -0.037 0.000 1.673 20 H HN -0.168 7.944 8.280 -0.015 0.160 0.512 21 P HA 0.045 4.465 4.420 0.001 0.000 0.279 21 P C -0.597 176.677 177.300 -0.044 0.000 1.451 21 P CA 0.062 63.187 63.100 0.041 0.000 0.783 21 P CB -0.769 30.969 31.700 0.063 0.000 1.490 22 G N 0.235 108.864 108.800 -0.285 0.000 3.316 22 G HA2 -0.008 3.851 3.960 -0.168 0.000 0.255 22 G HA3 -0.008 3.559 3.960 -0.654 0.000 0.255 22 G C -1.260 173.522 174.900 -0.197 0.000 0.880 22 G CA -0.708 44.186 45.100 -0.344 0.000 1.956 22 G HN -0.256 7.609 8.290 -0.463 0.148 0.634 23 K N 1.649 122.004 120.400 -0.074 0.000 2.166 23 K HA 0.177 4.472 4.320 -0.041 0.000 0.245 23 K C -0.064 176.603 176.600 0.111 0.000 0.967 23 K CA -1.124 55.160 56.287 -0.005 0.000 0.863 23 K CB 2.178 34.683 32.500 0.009 0.000 1.107 23 K HN -0.518 7.645 8.250 -0.044 0.060 0.436 24 F N 0.569 120.468 119.950 -0.086 0.000 2.975 24 F HA -0.155 4.320 4.527 -0.087 0.000 0.319 24 F C -1.279 174.476 175.800 -0.075 0.000 0.976 24 F CA 0.291 58.244 58.000 -0.079 0.000 1.072 24 F CB -0.875 38.086 39.000 -0.064 0.000 1.165 24 F HN 0.654 9.008 8.300 0.090 0.000 0.758 25 T N 1.567 115.976 114.554 -0.242 0.000 3.054 25 T HA 0.031 4.213 4.350 -0.281 0.000 0.255 25 T C -0.499 174.002 174.700 -0.330 0.000 1.035 25 T CA 0.254 62.196 62.100 -0.264 0.000 0.941 25 T CB 0.239 69.021 68.868 -0.143 0.000 1.026 25 T HN 0.110 8.252 8.240 -0.162 0.000 0.533 26 D N -2.709 117.446 120.400 -0.409 0.000 2.733 26 D HA -0.388 4.034 4.640 -0.362 0.000 0.232 26 D C -2.077 174.043 176.300 -0.300 0.000 1.161 26 D CA 1.162 54.931 54.000 -0.386 0.000 0.653 26 D CB -1.265 39.261 40.800 -0.457 0.000 1.052 26 D HN 0.174 8.235 8.370 -0.403 0.066 0.424 27 D N -3.630 116.618 120.400 -0.253 0.000 2.738 27 D HA 0.145 4.692 4.640 -0.155 0.000 0.237 27 D C 0.021 176.225 176.300 -0.160 0.000 1.123 27 D CA -1.401 52.501 54.000 -0.163 0.000 0.856 27 D CB 3.111 43.872 40.800 -0.064 0.000 1.552 27 D HN -0.658 7.537 8.370 -0.237 0.033 0.480 28 F N 3.136 123.063 119.950 -0.038 0.000 2.186 28 F HA -0.179 4.335 4.527 -0.022 0.000 0.299 28 F C 1.453 177.243 175.800 -0.017 0.000 1.090 28 F CA 3.247 61.233 58.000 -0.023 0.000 1.307 28 F CB 0.351 39.340 39.000 -0.017 0.000 1.019 28 F HN 0.519 8.979 8.300 0.267 0.000 0.489 29 D N -0.548 119.950 120.400 0.162 0.000 2.144 29 D HA -0.337 4.360 4.640 0.096 0.000 0.200 29 D C 1.790 178.117 176.300 0.046 0.000 0.978 29 D CA 3.889 57.942 54.000 0.089 0.000 0.833 29 D CB 0.078 40.916 40.800 0.063 0.000 0.961 29 D HN 0.002 8.704 8.370 0.174 -0.227 0.470 30 T N 2.131 116.693 114.554 0.013 0.000 2.674 30 T HA -0.445 3.899 4.350 -0.010 0.000 0.265 30 T C 1.757 176.447 174.700 -0.018 0.000 1.039 30 T CA 4.795 66.884 62.100 -0.019 0.000 1.150 30 T CB -0.106 68.726 68.868 -0.060 0.000 0.864 30 T HN -0.686 7.725 8.240 0.009 -0.165 0.427 31 N N 0.421 119.107 118.700 -0.024 0.000 2.244 31 N HA -0.266 4.459 4.740 -0.024 0.000 0.183 31 N C 1.709 177.238 175.510 0.031 0.000 1.016 31 N CA 2.550 55.593 53.050 -0.012 0.000 0.866 31 N CB -0.601 37.864 38.487 -0.037 0.000 0.980 31 N HN -0.520 7.836 8.380 -0.041 0.000 0.430 32 K N 1.919 122.351 120.400 0.054 0.000 2.009 32 K HA -0.420 3.941 4.320 0.068 0.000 0.210 32 K C 2.018 178.652 176.600 0.056 0.000 1.049 32 K CA 3.863 60.188 56.287 0.064 0.000 0.929 32 K CB -0.067 32.476 32.500 0.073 0.000 0.714 32 K HN 0.093 8.289 8.250 0.060 0.091 0.440 33 K N -1.303 119.127 120.400 0.049 0.000 2.097 33 K HA -0.240 4.115 4.320 0.058 0.000 0.205 33 K C 2.597 179.238 176.600 0.069 0.000 1.050 33 K CA 2.393 58.713 56.287 0.055 0.000 0.938 33 K CB -0.586 31.942 32.500 0.048 0.000 0.718 33 K HN -0.361 7.915 8.250 0.043 0.000 0.442 34 L N -0.179 121.073 121.223 0.047 0.000 2.042 34 L HA -0.286 4.254 4.340 0.066 -0.160 0.210 34 L C 1.791 178.720 176.870 0.099 0.000 1.076 34 L CA 3.100 57.969 54.840 0.048 0.000 0.749 34 L CB -0.295 41.755 42.059 -0.015 0.000 0.893 34 L HN -0.052 8.183 8.230 0.027 0.011 0.432 35 V N -1.591 118.378 119.914 0.091 0.000 2.307 35 V HA -0.566 3.644 4.120 0.149 0.000 0.245 35 V C 2.148 178.321 176.094 0.132 0.000 1.045 35 V CA 4.900 67.272 62.300 0.119 0.000 1.024 35 V CB -0.186 31.690 31.823 0.087 0.000 0.651 35 V HN -0.199 8.027 8.190 0.068 0.006 0.449 36 E N -0.799 119.460 120.200 0.098 0.000 2.208 36 E HA -0.143 4.246 4.350 0.065 0.000 0.193 36 E C 1.883 178.536 176.600 0.090 0.000 0.988 36 E CA 2.201 58.648 56.400 0.078 0.000 0.828 36 E CB -0.060 29.675 29.700 0.059 0.000 0.763 36 E HN -0.368 7.965 8.360 0.086 0.078 0.478 37 E N -2.750 117.526 120.200 0.128 0.000 2.358 37 E HA -0.170 4.238 4.350 0.098 0.000 0.195 37 E C 0.321 177.042 176.600 0.201 0.000 1.010 37 E CA 1.323 57.809 56.400 0.142 0.000 0.856 37 E CB 0.167 29.964 29.700 0.162 0.000 0.795 37 E HN -0.169 8.245 8.360 0.134 0.027 0.504 38 F N 1.022 121.000 119.950 0.047 0.000 2.432 38 F HA 0.049 4.597 4.527 0.034 0.000 0.247 38 F C -0.969 174.848 175.800 0.029 0.000 0.972 38 F CA 0.746 58.769 58.000 0.039 0.000 1.083 38 F CB 2.346 41.375 39.000 0.048 0.000 1.285 38 F HN -0.807 7.509 8.300 0.279 0.151 0.693 39 S N -1.882 113.877 115.700 0.098 0.000 3.385 39 S HA -0.274 4.249 4.470 0.089 0.000 0.613 39 S C -0.924 173.545 174.600 -0.219 0.000 0.653 39 S CA 1.293 59.481 58.200 -0.021 0.000 1.401 39 S CB -0.629 62.554 63.200 -0.029 0.000 1.031 39 S HN -0.155 8.406 8.310 0.418 0.000 0.883 40 T N 2.510 117.019 114.554 -0.075 0.000 3.275 40 T HA 0.053 4.295 4.350 -0.182 0.000 0.298 40 T C -1.681 173.019 174.700 -0.000 0.000 0.988 40 T CA -0.326 61.717 62.100 -0.096 0.000 0.936 40 T CB 0.275 69.131 68.868 -0.020 0.000 1.159 40 T HN 0.249 8.541 8.240 0.087 0.000 0.519 41 V N 1.832 121.753 119.914 0.013 0.000 2.483 41 V HA 0.152 4.284 4.120 0.021 0.000 0.295 41 V C -0.943 175.153 176.094 0.004 0.000 1.035 41 V CA -1.685 60.625 62.300 0.018 0.000 0.896 41 V CB 1.676 33.515 31.823 0.028 0.000 0.986 41 V HN -0.477 7.656 8.190 0.008 0.062 0.447 42 S N 5.862 121.564 115.700 0.003 0.000 2.652 42 S HA 0.183 4.652 4.470 -0.001 0.000 0.270 42 S C -1.132 173.474 174.600 0.010 0.000 1.243 42 S CA 0.327 58.528 58.200 0.002 0.000 0.999 42 S CB 0.645 63.843 63.200 -0.002 0.000 0.973 42 S HN 0.145 8.458 8.310 0.005 0.000 0.544 43 T N 1.575 116.138 114.554 0.015 0.000 1.004 43 T HA -0.200 4.168 4.350 0.031 0.000 0.725 43 T C -0.214 174.512 174.700 0.043 0.000 0.981 43 T CA 0.617 62.736 62.100 0.031 0.000 3.835 43 T CB 0.230 69.119 68.868 0.035 0.000 2.176 43 T HN -0.077 8.170 8.240 0.011 0.000 0.393 44 K N 4.856 125.287 120.400 0.053 0.000 2.097 44 K HA -0.303 4.039 4.320 0.037 0.000 0.205 44 K C 1.659 178.309 176.600 0.084 0.000 1.050 44 K CA 2.359 58.680 56.287 0.057 0.000 0.938 44 K CB -0.333 32.200 32.500 0.054 0.000 0.718 44 K HN 0.405 8.685 8.250 0.050 0.000 0.442 45 H N -1.141 117.936 119.070 0.012 0.000 2.547 45 H HA -0.057 4.621 4.556 0.018 -0.112 0.272 45 H C 1.776 177.116 175.328 0.020 0.000 0.989 45 H CA 1.756 57.814 56.048 0.016 0.000 1.214 45 H CB -0.173 29.596 29.762 0.012 0.000 1.389 45 H HN 0.072 8.462 8.280 0.184 0.000 0.577 46 L N -0.029 121.200 121.223 0.010 0.000 2.291 46 L HA -0.094 4.221 4.340 -0.041 0.000 0.214 46 L C 0.564 177.403 176.870 -0.052 0.000 1.120 46 L CA 0.878 55.702 54.840 -0.026 0.000 0.799 46 L CB -0.043 42.022 42.059 0.010 0.000 0.925 46 L HN -0.293 7.797 8.230 0.062 0.177 0.446 47 R N -1.299 119.177 120.500 -0.040 0.000 2.127 47 R HA -0.472 3.869 4.340 0.001 0.000 0.238 47 R C 1.152 177.430 176.300 -0.037 0.000 1.134 47 R CA 3.865 59.953 56.100 -0.019 0.000 0.975 47 R CB -0.413 29.888 30.300 0.002 0.000 0.865 47 R HN -0.482 7.633 8.270 -0.023 0.142 0.447 48 N N -0.703 117.927 118.700 -0.118 0.000 2.120 48 N HA -0.272 4.435 4.740 -0.055 0.000 0.188 48 N C 1.993 177.474 175.510 -0.048 0.000 1.024 48 N CA 3.392 56.369 53.050 -0.122 0.000 0.852 48 N CB -0.741 37.560 38.487 -0.311 0.000 1.003 48 N HN -0.424 7.715 8.380 -0.185 0.130 0.424 49 K N 0.394 120.757 120.400 -0.061 0.000 2.148 49 K HA -0.251 4.096 4.320 0.045 0.000 0.204 49 K C 2.426 179.068 176.600 0.069 0.000 1.050 49 K CA 2.864 59.161 56.287 0.016 0.000 0.942 49 K CB -0.190 32.308 32.500 -0.002 0.000 0.724 49 K HN -0.765 7.325 8.250 -0.117 0.089 0.446 50 I N -0.466 120.122 120.570 0.031 0.000 2.202 50 I HA -0.394 3.798 4.170 0.038 0.000 0.242 50 I C 1.792 177.977 176.117 0.114 0.000 1.091 50 I CA 1.986 63.320 61.300 0.056 0.000 1.368 50 I CB -1.398 36.620 38.000 0.029 0.000 1.058 50 I HN -0.474 7.636 8.210 -0.003 0.098 0.410 51 A N -0.339 122.533 122.820 0.086 0.000 1.902 51 A HA -0.269 4.100 4.320 0.081 0.000 0.217 51 A C 2.341 179.995 177.584 0.116 0.000 1.181 51 A CA 3.121 55.214 52.037 0.094 0.000 0.623 51 A CB -0.686 18.368 19.000 0.091 0.000 0.818 51 A HN 0.357 8.541 8.150 0.058 0.000 0.443 52 G N -2.482 106.403 108.800 0.141 0.000 2.422 52 G HA2 -0.278 3.798 3.960 0.193 0.000 0.218 52 G HA3 -0.278 3.778 3.960 0.160 0.000 0.218 52 G C 0.673 175.647 174.900 0.123 0.000 1.140 52 G CA 1.603 46.798 45.100 0.157 0.000 0.775 52 G HN -0.025 8.337 8.290 0.119 0.000 0.545 53 Y N 3.665 123.977 120.300 0.019 0.000 2.145 53 Y HA -0.375 4.181 4.550 0.011 0.000 0.286 53 Y C 1.693 177.587 175.900 -0.010 0.000 1.145 53 Y CA 3.784 61.889 58.100 0.008 0.000 1.148 53 Y CB 0.269 38.737 38.460 0.012 0.000 0.981 53 Y HN -0.368 7.863 8.280 0.265 0.208 0.507 54 I N -1.827 118.821 120.570 0.130 0.000 2.099 54 I HA -0.705 3.496 4.170 0.051 0.000 0.239 54 I C 1.758 177.833 176.117 -0.070 0.000 1.066 54 I CA 4.478 65.798 61.300 0.032 0.000 1.324 54 I CB -0.379 37.639 38.000 0.031 0.000 1.037 54 I HN 0.024 8.345 8.210 0.184 0.000 0.401 55 T N 1.265 115.747 114.554 -0.119 0.000 2.685 55 T HA -0.502 3.677 4.350 -0.286 0.000 0.268 55 T C 1.950 176.527 174.700 -0.204 0.000 1.034 55 T CA 4.940 66.885 62.100 -0.258 0.000 1.149 55 T CB -0.565 68.017 68.868 -0.477 0.000 0.860 55 T HN -0.434 7.762 8.240 -0.074 0.000 0.449 56 R N 2.402 122.809 120.500 -0.155 0.000 2.066 56 R HA -0.240 4.028 4.340 -0.121 0.000 0.232 56 R C 2.338 178.539 176.300 -0.165 0.000 1.131 56 R CA 3.415 59.421 56.100 -0.157 0.000 0.955 56 R CB -0.168 30.016 30.300 -0.194 0.000 0.851 56 R HN -0.282 7.819 8.270 -0.124 0.095 0.432 57 I N -0.368 120.083 120.570 -0.198 0.000 2.208 57 I HA -0.536 3.535 4.170 -0.164 0.000 0.245 57 I C 2.323 178.408 176.117 -0.054 0.000 1.097 57 I CA 3.894 65.107 61.300 -0.145 0.000 1.363 57 I CB -0.086 37.839 38.000 -0.126 0.000 1.051 57 I HN -0.078 7.993 8.210 -0.232 0.000 0.413 58 I N -1.043 119.508 120.570 -0.032 0.000 2.179 58 I HA -0.619 3.657 4.170 0.177 0.000 0.242 58 I C 2.008 178.169 176.117 0.074 0.000 1.088 58 I CA 4.414 65.756 61.300 0.070 0.000 1.357 58 I CB -0.304 37.692 38.000 -0.006 0.000 1.051 58 I HN 0.226 8.393 8.210 -0.072 0.000 0.409 59 S N -0.537 115.142 115.700 -0.036 0.000 2.402 59 S HA -0.283 4.172 4.470 -0.025 0.000 0.229 59 S C 2.008 176.609 174.600 0.002 0.000 1.021 59 S CA 3.171 61.351 58.200 -0.033 0.000 0.974 59 S CB -0.211 62.941 63.200 -0.079 0.000 0.800 59 S HN -0.199 8.058 8.310 -0.088 0.000 0.484 60 Q N -0.589 119.202 119.800 -0.015 0.000 2.389 60 Q HA 0.076 4.409 4.340 -0.012 0.000 0.204 60 Q C 1.061 177.059 176.000 -0.004 0.000 0.944 60 Q CA 0.917 56.709 55.803 -0.018 0.000 0.908 60 Q CB -0.345 28.365 28.738 -0.046 0.000 1.002 60 Q HN -0.507 7.722 8.270 -0.037 0.019 0.493 61 Q N -0.834 118.976 119.800 0.017 0.000 2.123 61 Q HA -0.146 4.171 4.340 -0.038 0.000 0.199 61 Q C 0.038 176.034 176.000 -0.007 0.000 0.966 61 Q CA 1.010 56.808 55.803 -0.009 0.000 0.845 61 Q CB 0.586 29.315 28.738 -0.016 0.000 0.907 61 Q HN -0.686 7.440 8.270 0.038 0.167 0.439 62 K N 0.000 120.466 120.400 0.109 0.000 0.000 62 K HA 0.000 4.345 4.320 0.042 0.000 0.000 62 K CA 0.000 56.367 56.287 0.133 0.000 0.000 62 K CB 0.000 32.701 32.500 0.335 0.000 0.000 62 K HN 0.000 8.354 8.250 0.174 0.000 0.000