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 1g6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ TPTTTGcSGG ENNcYKKEWR DNRGYRTERG cGcPSVKKGI DATA SEQUENCE GINccTTDRc NN 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 4.330 4.340 -0.017 0.000 0.249 1 L C 0.000 176.855 176.870 -0.025 0.000 1.165 1 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 1 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 2 E N 4.297 124.472 120.200 -0.042 0.000 2.489 2 E HA 0.471 4.956 4.350 -0.055 -0.168 0.232 2 E C -0.766 175.768 176.600 -0.110 0.000 0.990 2 E CA -1.141 55.219 56.400 -0.067 0.000 0.768 2 E CB 0.393 30.051 29.700 -0.069 0.000 1.270 2 E HN 0.179 8.514 8.360 -0.041 0.000 0.423 3 c N 2.449 120.991 118.600 -0.098 0.000 2.551 3 c HA 0.145 4.620 4.570 -0.158 0.000 0.377 3 c C -0.400 173.582 174.090 -0.179 0.000 1.622 3 c CA -0.748 55.508 56.329 -0.123 0.000 1.980 3 c CB 1.853 44.335 42.510 -0.046 0.000 1.946 3 c HN 0.438 8.629 8.230 -0.065 0.000 0.525 4 H N 0.999 120.045 119.070 -0.039 0.000 2.525 4 H HA 0.486 5.255 4.556 -0.024 -0.227 0.339 4 H C 0.408 175.707 175.328 -0.049 0.000 1.109 4 H CA 0.932 56.959 56.048 -0.036 0.000 1.352 4 H CB 0.999 30.741 29.762 -0.033 0.000 1.461 4 H HN 0.533 9.313 8.280 0.062 -0.464 0.533 5 N N 2.072 120.826 118.700 0.089 0.000 2.463 5 N HA -0.009 4.737 4.740 0.010 0.000 0.183 5 N C 0.401 175.940 175.510 0.048 0.000 1.064 5 N CA 0.445 53.518 53.050 0.040 0.000 0.879 5 N CB 0.790 39.293 38.487 0.027 0.000 1.148 5 N HN 0.103 8.551 8.380 0.112 0.000 0.451 6 Q N 0.754 120.596 119.800 0.071 0.000 2.421 6 Q HA -0.099 4.271 4.340 0.050 0.000 0.255 6 Q C -1.142 174.885 176.000 0.045 0.000 1.013 6 Q CA 0.951 56.788 55.803 0.055 0.000 0.895 6 Q CB 1.139 29.909 28.738 0.054 0.000 1.271 6 Q HN -0.350 7.980 8.270 0.101 0.000 0.460 7 Q N 1.370 121.204 119.800 0.056 0.000 2.495 7 Q HA 0.135 4.504 4.340 0.049 0.000 0.287 7 Q C -0.534 175.514 176.000 0.080 0.000 1.078 7 Q CA -1.321 54.529 55.803 0.078 0.000 0.793 7 Q CB 2.785 31.607 28.738 0.140 0.000 1.459 7 Q HN 0.066 8.372 8.270 0.059 0.000 0.422 8 S N -1.964 113.781 115.700 0.075 0.000 3.587 8 S HA -0.533 3.933 4.470 -0.007 0.000 0.337 8 S C -0.735 173.869 174.600 0.007 0.000 1.119 8 S CA 1.176 59.399 58.200 0.038 0.000 0.976 8 S CB -0.529 62.728 63.200 0.094 0.000 0.922 8 S HN 0.664 9.020 8.310 0.076 0.000 0.503 9 S N -0.742 114.953 115.700 -0.008 0.000 2.595 9 S HA 0.114 4.574 4.470 -0.017 0.000 0.281 9 S C -0.168 174.406 174.600 -0.044 0.000 1.117 9 S CA -0.984 57.205 58.200 -0.019 0.000 0.873 9 S CB 1.357 64.554 63.200 -0.006 0.000 1.108 9 S HN -0.496 7.783 8.310 -0.011 0.024 0.477 10 Q N 1.517 121.292 119.800 -0.040 0.000 2.061 10 Q HA -0.033 4.271 4.340 -0.060 0.000 0.195 10 Q C 0.596 176.561 176.000 -0.058 0.000 0.967 10 Q CA 1.319 57.092 55.803 -0.050 0.000 0.829 10 Q CB 0.562 29.278 28.738 -0.037 0.000 0.900 10 Q HN 0.401 8.653 8.270 -0.029 0.000 0.450 11 T N 1.735 116.268 114.554 -0.035 0.000 3.355 11 T HA 0.327 4.656 4.350 -0.034 0.000 0.376 11 T C -1.276 173.422 174.700 -0.003 0.000 1.683 11 T CA -3.318 58.770 62.100 -0.020 0.000 1.269 11 T CB 0.218 69.086 68.868 -0.000 0.000 1.158 11 T HN -0.059 8.166 8.240 -0.024 0.000 0.703 12 P HA 0.250 4.693 4.420 0.039 0.000 0.275 12 P C -1.157 176.256 177.300 0.188 0.000 1.270 12 P CA -0.432 62.693 63.100 0.041 0.000 0.791 12 P CB 0.777 32.433 31.700 -0.073 0.000 1.089 13 T N -2.814 111.869 114.554 0.214 0.000 2.932 13 T HA 0.321 4.748 4.350 0.128 0.000 0.289 13 T C -0.529 174.220 174.700 0.081 0.000 1.039 13 T CA -1.747 60.437 62.100 0.140 0.000 1.024 13 T CB 2.802 71.708 68.868 0.064 0.000 1.090 13 T HN -0.053 8.293 8.240 0.177 0.000 0.496 14 T N -1.000 113.513 114.554 -0.069 0.000 2.929 14 T HA 0.618 4.990 4.350 -0.276 -0.187 0.284 14 T C -0.598 174.049 174.700 -0.089 0.000 1.014 14 T CA -1.904 60.081 62.100 -0.191 0.000 1.051 14 T CB 1.818 70.529 68.868 -0.261 0.000 1.028 14 T HN 0.090 8.307 8.240 -0.038 0.000 0.485 15 T N 2.465 116.968 114.554 -0.085 0.000 3.291 15 T HA 0.257 4.583 4.350 -0.039 0.000 0.344 15 T C -0.954 173.721 174.700 -0.041 0.000 1.293 15 T CA -0.323 61.750 62.100 -0.045 0.000 1.108 15 T CB 1.753 70.609 68.868 -0.021 0.000 1.231 15 T HN 0.512 8.682 8.240 -0.116 0.000 0.474 16 G N 4.306 113.088 108.800 -0.030 0.000 2.403 16 G HA2 0.192 4.353 3.960 -0.028 0.000 0.259 16 G HA3 0.192 4.140 3.960 -0.020 0.000 0.259 16 G C -0.504 174.389 174.900 -0.010 0.000 1.244 16 G CA -0.290 44.797 45.100 -0.022 0.000 0.849 16 G HN 0.143 8.417 8.290 -0.027 0.000 0.532 17 c N 2.307 120.904 118.600 -0.005 0.000 2.345 17 c HA 0.263 4.836 4.570 0.006 0.000 0.369 17 c C -0.284 173.809 174.090 0.005 0.000 1.273 17 c CA -0.097 56.235 56.329 0.005 0.000 2.310 17 c CB 0.814 43.332 42.510 0.013 0.000 2.219 17 c HN 0.078 8.303 8.230 -0.008 0.000 0.587 18 S N 0.194 115.899 115.700 0.009 0.000 2.806 18 S HA 0.233 4.707 4.470 0.006 0.000 0.306 18 S C 0.411 175.017 174.600 0.010 0.000 1.167 18 S CA -0.049 58.155 58.200 0.007 0.000 0.847 18 S CB 2.063 65.267 63.200 0.006 0.000 1.216 18 S HN 0.083 8.400 8.310 0.013 0.000 0.532 19 G N 1.635 110.439 108.800 0.008 0.000 5.347 19 G HA2 -0.252 3.712 3.960 0.006 0.000 0.299 19 G HA3 -0.252 3.714 3.960 0.009 0.000 0.299 19 G C -0.937 173.968 174.900 0.008 0.000 1.492 19 G CA 0.095 45.200 45.100 0.008 0.000 0.991 19 G HN 0.352 8.646 8.290 0.006 0.000 0.749 20 G N 2.845 111.651 108.800 0.010 0.000 5.005 20 G HA2 -0.085 3.880 3.960 0.009 0.000 0.222 20 G HA3 -0.085 3.880 3.960 0.008 0.000 0.222 20 G C -1.902 173.006 174.900 0.014 0.000 1.437 20 G CA 0.053 45.159 45.100 0.010 0.000 0.894 20 G HN -0.057 8.240 8.290 0.013 0.000 0.394 21 E N 1.392 121.603 120.200 0.018 0.000 2.102 21 E HA 0.206 4.572 4.350 0.026 0.000 0.263 21 E C -0.951 175.664 176.600 0.026 0.000 0.894 21 E CA -0.699 55.716 56.400 0.027 0.000 0.746 21 E CB 0.792 30.515 29.700 0.038 0.000 1.129 21 E HN -0.291 8.080 8.360 0.017 0.000 0.416 22 N N 2.796 121.510 118.700 0.024 0.000 2.321 22 N HA 0.106 4.857 4.740 0.017 0.000 0.242 22 N C -1.697 173.829 175.510 0.027 0.000 1.141 22 N CA -0.302 52.760 53.050 0.020 0.000 0.864 22 N CB 0.991 39.486 38.487 0.015 0.000 1.100 22 N HN 0.243 8.637 8.380 0.023 0.000 0.510 23 N N -1.686 117.039 118.700 0.041 0.000 2.310 23 N HA 0.510 5.442 4.740 0.043 -0.166 0.292 23 N C -1.842 173.716 175.510 0.081 0.000 1.049 23 N CA -0.490 52.593 53.050 0.055 0.000 0.849 23 N CB 3.528 42.050 38.487 0.058 0.000 1.532 23 N HN -0.511 7.809 8.380 0.045 0.088 0.479 24 c N 2.293 120.933 118.600 0.067 0.000 2.301 24 c HA 0.700 5.458 4.570 0.087 -0.136 0.323 24 c C 0.054 174.180 174.090 0.060 0.000 1.265 24 c CA -0.691 55.667 56.329 0.048 0.000 1.503 24 c CB -0.071 42.430 42.510 -0.014 0.000 2.195 24 c HN 0.281 8.541 8.230 0.051 0.000 0.477 25 Y N 2.716 123.036 120.300 0.032 0.000 2.240 25 Y HA 0.513 5.245 4.550 0.030 -0.163 0.341 25 Y C -1.047 174.883 175.900 0.049 0.000 1.326 25 Y CA -2.324 55.796 58.100 0.034 0.000 1.569 25 Y CB 1.670 40.146 38.460 0.028 0.000 1.426 25 Y HN 0.208 8.679 8.280 0.318 0.000 0.587 26 K N 0.241 120.724 120.400 0.138 0.000 2.805 26 K HA 0.255 4.740 4.320 -0.085 -0.215 0.276 26 K C -1.202 175.513 176.600 0.193 0.000 1.209 26 K CA -0.534 55.786 56.287 0.055 0.000 1.065 26 K CB 1.919 34.430 32.500 0.019 0.000 1.363 26 K HN -0.143 8.299 8.250 0.319 0.000 0.546 27 K N 4.011 124.602 120.400 0.319 0.000 2.205 27 K HA 0.332 4.966 4.320 0.224 -0.180 0.279 27 K C -1.231 175.580 176.600 0.352 0.000 1.027 27 K CA -0.983 55.482 56.287 0.298 0.000 0.932 27 K CB 1.191 33.868 32.500 0.295 0.000 1.032 27 K HN -0.087 8.403 8.250 0.401 0.000 0.466 28 E N 2.020 122.385 120.200 0.275 0.000 2.199 28 E HA 0.717 5.408 4.350 0.328 -0.145 0.265 28 E C -1.611 175.168 176.600 0.299 0.000 0.882 28 E CA -2.179 54.362 56.400 0.236 0.000 0.759 28 E CB 2.613 32.300 29.700 -0.022 0.000 1.148 28 E HN -0.044 8.431 8.360 0.192 0.000 0.412 29 W N 1.547 122.866 121.300 0.031 0.000 2.702 29 W HA 0.509 5.173 4.660 0.007 0.000 0.331 29 W C -2.271 174.300 176.519 0.087 0.000 1.049 29 W CA -1.848 55.519 57.345 0.036 0.000 1.230 29 W CB 2.791 32.276 29.460 0.042 0.000 1.408 29 W HN 0.508 8.755 8.180 0.112 0.000 0.492 30 R N 3.842 124.396 120.500 0.090 0.000 2.758 30 R HA 0.178 4.539 4.340 0.035 0.000 0.265 30 R C -0.883 175.478 176.300 0.102 0.000 1.016 30 R CA -0.909 55.231 56.100 0.067 0.000 1.040 30 R CB 2.179 32.536 30.300 0.096 0.000 1.152 30 R HN 0.197 8.561 8.270 0.155 0.000 0.503 31 D N -0.573 119.868 120.400 0.070 0.000 2.626 31 D HA 0.083 4.789 4.640 0.111 0.000 0.274 31 D C 0.297 176.630 176.300 0.056 0.000 1.045 31 D CA 0.744 54.790 54.000 0.077 0.000 0.925 31 D CB 2.325 43.161 40.800 0.060 0.000 1.260 31 D HN 0.190 8.591 8.370 0.052 0.000 0.490 32 N N -0.412 118.312 118.700 0.041 0.000 2.619 32 N HA 0.058 4.822 4.740 0.039 0.000 0.363 32 N C 0.399 175.922 175.510 0.023 0.000 0.551 32 N CA 0.971 54.040 53.050 0.031 0.000 1.663 32 N CB 0.860 39.359 38.487 0.020 0.000 1.417 32 N HN -0.652 7.749 8.380 0.036 0.000 1.873 33 R N 0.427 120.924 120.500 -0.005 0.000 2.156 33 R HA 0.189 4.523 4.340 -0.010 0.000 0.207 33 R C 0.267 176.520 176.300 -0.080 0.000 1.040 33 R CA 0.530 56.613 56.100 -0.028 0.000 1.013 33 R CB 0.960 31.237 30.300 -0.039 0.000 0.931 33 R HN -0.158 8.106 8.270 -0.011 0.000 0.465 34 G N -2.518 106.214 108.800 -0.113 0.000 2.788 34 G HA2 0.416 4.119 3.960 -0.428 0.000 0.293 34 G HA3 0.416 4.216 3.960 -0.268 0.000 0.293 34 G C -3.107 171.668 174.900 -0.208 0.000 1.305 34 G CA -1.006 43.931 45.100 -0.271 0.000 1.005 34 G HN -0.503 7.744 8.290 -0.073 0.000 0.496 35 Y N -6.755 113.420 120.300 -0.208 0.000 2.624 35 Y HA 0.676 5.029 4.550 -0.417 -0.053 0.334 35 Y C -2.202 173.410 175.900 -0.479 0.000 1.155 35 Y CA -2.030 55.859 58.100 -0.351 0.000 1.046 35 Y CB 2.024 40.327 38.460 -0.261 0.000 1.316 35 Y HN -0.104 7.706 8.280 -0.782 0.000 0.457 36 R N -0.494 119.612 120.500 -0.656 0.000 3.029 36 R HA 0.529 4.655 4.340 -0.357 0.000 0.239 36 R C -2.188 173.609 176.300 -0.839 0.000 1.351 36 R CA -2.239 53.389 56.100 -0.786 0.000 1.052 36 R CB 4.163 33.878 30.300 -0.975 0.000 1.354 36 R HN 0.431 8.057 8.270 -1.073 0.000 0.499 37 T N 0.192 114.528 114.554 -0.363 0.000 3.047 37 T HA 0.651 5.440 4.350 0.462 -0.162 0.340 37 T C -2.278 172.633 174.700 0.352 0.000 1.421 37 T CA -1.294 60.906 62.100 0.167 0.000 1.090 37 T CB 1.430 70.344 68.868 0.076 0.000 1.292 37 T HN 0.063 8.158 8.240 -0.241 0.000 0.480 38 E N 5.294 125.770 120.200 0.460 0.000 2.277 38 E HA 0.494 4.951 4.350 0.179 0.000 0.266 38 E C -1.658 174.952 176.600 0.017 0.000 0.901 38 E CA -1.662 54.879 56.400 0.235 0.000 0.782 38 E CB 3.183 33.023 29.700 0.233 0.000 1.228 38 E HN 0.528 9.226 8.360 0.565 0.000 0.424 39 R N -0.479 119.933 120.500 -0.146 0.000 3.024 39 R HA 0.774 4.858 4.340 -0.675 -0.150 0.224 39 R C 0.067 175.943 176.300 -0.707 0.000 1.490 39 R CA -1.923 53.899 56.100 -0.464 0.000 1.057 39 R CB 3.044 33.219 30.300 -0.208 0.000 1.723 39 R HN 0.146 8.383 8.270 -0.056 0.000 0.520 40 G N -3.197 105.178 108.800 -0.708 0.000 2.351 40 G HA2 -0.118 3.766 3.960 -0.127 0.000 0.279 40 G HA3 -0.118 3.723 3.960 -0.200 0.000 0.279 40 G C -2.910 171.932 174.900 -0.096 0.000 1.297 40 G CA 0.031 44.937 45.100 -0.324 0.000 0.886 40 G HN -0.409 7.532 8.290 -0.581 0.000 0.493 41 c N 1.818 120.521 118.600 0.172 0.000 2.369 41 c HA 0.678 5.478 4.570 0.137 -0.147 0.322 41 c C 0.081 174.318 174.090 0.246 0.000 1.258 41 c CA -0.884 55.549 56.329 0.173 0.000 1.487 41 c CB 0.267 42.830 42.510 0.088 0.000 2.165 41 c HN 0.234 8.605 8.230 0.235 0.000 0.483 42 G N 6.317 115.251 108.800 0.223 0.000 3.014 42 G HA2 -0.186 3.920 3.960 0.078 0.000 0.683 42 G HA3 -0.186 3.881 3.960 0.076 -0.061 0.683 42 G C -2.481 172.477 174.900 0.097 0.000 1.271 42 G CA 0.033 45.206 45.100 0.122 0.000 0.843 42 G HN 0.915 9.212 8.290 0.207 0.118 0.612 43 c N 3.867 122.489 118.600 0.036 0.000 2.170 43 c HA 0.503 5.083 4.570 0.017 0.000 0.339 43 c C -1.202 172.859 174.090 -0.049 0.000 1.056 43 c CA -3.817 52.518 56.329 0.009 0.000 1.535 43 c CB -2.109 40.425 42.510 0.039 0.000 1.785 43 c HN 0.390 8.639 8.230 0.032 0.000 0.440 44 P HA 0.186 4.555 4.420 -0.086 0.000 0.272 44 P C -1.500 175.756 177.300 -0.073 0.000 1.223 44 P CA -0.120 62.913 63.100 -0.111 0.000 0.784 44 P CB 1.001 32.593 31.700 -0.180 0.000 0.923 45 S N 1.726 117.394 115.700 -0.054 0.000 2.489 45 S HA 0.096 4.547 4.470 -0.032 0.000 0.237 45 S C -0.481 174.097 174.600 -0.037 0.000 1.220 45 S CA -0.298 57.880 58.200 -0.037 0.000 1.231 45 S CB 0.095 63.279 63.200 -0.025 0.000 0.900 45 S HN 0.161 8.438 8.310 -0.055 0.000 0.492 46 V N -1.110 118.775 119.914 -0.049 0.000 3.403 46 V HA 0.263 4.360 4.120 -0.039 0.000 0.305 46 V C -0.884 175.191 176.094 -0.031 0.000 1.060 46 V CA -1.385 60.888 62.300 -0.044 0.000 1.053 46 V CB 0.857 32.645 31.823 -0.059 0.000 1.198 46 V HN -0.562 7.519 8.190 -0.063 0.072 0.447 47 K N 0.603 120.987 120.400 -0.027 0.000 2.545 47 K HA 0.339 4.650 4.320 -0.014 0.000 0.252 47 K C -0.923 175.668 176.600 -0.015 0.000 0.948 47 K CA -0.560 55.717 56.287 -0.017 0.000 0.827 47 K CB 0.236 32.728 32.500 -0.013 0.000 1.128 47 K HN 0.099 8.331 8.250 -0.030 0.000 0.429 48 K N 3.447 123.842 120.400 -0.008 0.000 2.597 48 K HA 0.104 4.422 4.320 -0.003 0.000 0.282 48 K C 0.193 176.799 176.600 0.010 0.000 0.975 48 K CA -0.255 56.031 56.287 -0.002 0.000 0.867 48 K CB 1.691 34.185 32.500 -0.009 0.000 1.465 48 K HN 0.119 8.366 8.250 -0.005 0.000 0.417 49 G N 0.597 109.408 108.800 0.018 0.000 2.448 49 G HA2 -0.085 3.887 3.960 0.019 0.000 0.219 49 G HA3 -0.085 3.894 3.960 0.030 0.000 0.219 49 G C -0.018 174.906 174.900 0.040 0.000 1.127 49 G CA 0.440 45.556 45.100 0.026 0.000 0.766 49 G HN 0.065 8.365 8.290 0.015 0.000 0.552 50 I N 1.918 122.522 120.570 0.056 0.000 2.692 50 I HA -0.280 3.958 4.170 0.113 0.000 0.284 50 I C 0.512 176.670 176.117 0.069 0.000 1.159 50 I CA 0.058 61.413 61.300 0.093 0.000 1.423 50 I CB 0.357 38.431 38.000 0.124 0.000 1.380 50 I HN -0.735 7.470 8.210 0.045 0.031 0.580 51 G N 4.562 113.404 108.800 0.070 0.000 2.442 51 G HA2 -0.027 3.950 3.960 0.029 0.000 0.249 51 G HA3 -0.027 3.947 3.960 0.025 0.000 0.249 51 G C -2.139 172.806 174.900 0.076 0.000 1.263 51 G CA -0.509 44.619 45.100 0.047 0.000 0.846 51 G HN -0.040 8.299 8.290 0.081 0.000 0.555 52 I N 1.125 121.731 120.570 0.060 0.000 2.548 52 I HA 0.285 4.531 4.170 0.127 0.000 0.287 52 I C -2.102 174.060 176.117 0.074 0.000 1.103 52 I CA -1.046 60.302 61.300 0.081 0.000 1.049 52 I CB 2.421 40.447 38.000 0.044 0.000 1.232 52 I HN 0.142 8.377 8.210 0.040 0.000 0.429 53 N N 7.966 126.729 118.700 0.106 0.000 2.509 53 N HA 0.088 4.866 4.740 0.063 0.000 0.280 53 N C -2.367 173.213 175.510 0.118 0.000 1.306 53 N CA -1.215 51.886 53.050 0.085 0.000 0.782 53 N CB 2.149 40.673 38.487 0.060 0.000 1.493 53 N HN -0.297 8.173 8.380 0.150 0.000 0.498 54 c N -2.863 115.789 118.600 0.087 0.000 2.782 54 c HA 0.498 5.288 4.570 0.126 -0.145 0.328 54 c C -0.713 173.413 174.090 0.061 0.000 1.145 54 c CA -0.713 55.673 56.329 0.095 0.000 1.358 54 c CB 1.050 43.615 42.510 0.091 0.000 1.841 54 c HN 0.356 8.623 8.230 0.063 0.000 0.477 55 c N 1.147 119.780 118.600 0.055 0.000 2.973 55 c HA 0.710 5.300 4.570 0.034 0.000 0.329 55 c C -1.602 172.508 174.090 0.033 0.000 1.327 55 c CA -2.197 54.154 56.329 0.037 0.000 1.632 55 c CB 3.002 45.530 42.510 0.031 0.000 2.098 55 c HN 0.907 9.176 8.230 0.064 0.000 0.469 56 T N 1.417 115.985 114.554 0.024 0.000 3.734 56 T HA 0.254 4.616 4.350 0.021 0.000 0.238 56 T C -1.450 173.258 174.700 0.013 0.000 1.205 56 T CA -0.362 61.750 62.100 0.019 0.000 1.606 56 T CB -0.866 68.013 68.868 0.018 0.000 0.832 56 T HN 0.206 8.459 8.240 0.022 0.000 0.655 57 T N 1.636 116.197 114.554 0.011 0.000 2.802 57 T HA 0.124 4.476 4.350 0.004 0.000 0.311 57 T C -2.069 172.631 174.700 -0.000 0.000 1.405 57 T CA -1.618 60.486 62.100 0.006 0.000 1.016 57 T CB 1.280 70.154 68.868 0.010 0.000 1.352 57 T HN -0.581 7.667 8.240 0.013 0.000 0.498 58 D N 0.685 121.081 120.400 -0.007 0.000 2.458 58 D HA -0.194 4.425 4.640 -0.035 0.000 0.243 58 D C 0.045 176.334 176.300 -0.019 0.000 1.146 58 D CA 1.218 55.204 54.000 -0.023 0.000 0.877 58 D CB -0.290 40.495 40.800 -0.025 0.000 1.176 58 D HN 0.126 8.493 8.370 -0.004 0.000 0.461 59 R N -3.523 116.946 120.500 -0.053 0.000 3.627 59 R HA -0.551 3.730 4.340 -0.099 0.000 0.281 59 R C 0.148 176.505 176.300 0.094 0.000 1.140 59 R CA 1.142 57.233 56.100 -0.015 0.000 0.761 59 R CB -3.155 27.144 30.300 -0.001 0.000 1.181 59 R HN 0.051 8.268 8.270 -0.089 0.000 0.472 60 c N -4.330 114.300 118.600 0.051 0.000 2.432 60 c HA -0.123 4.474 4.570 0.045 0.000 0.280 60 c C 0.615 174.742 174.090 0.060 0.000 1.353 60 c CA 0.542 56.900 56.329 0.048 0.000 1.766 60 c CB -0.437 42.089 42.510 0.028 0.000 1.924 60 c HN -0.436 7.781 8.230 0.021 0.026 0.509 61 N N 1.712 120.463 118.700 0.086 0.000 3.271 61 N HA -0.020 4.737 4.740 0.028 0.000 0.303 61 N C -1.908 173.655 175.510 0.089 0.000 1.415 61 N CA -1.815 51.271 53.050 0.059 0.000 1.159 61 N CB -1.781 36.705 38.487 -0.001 0.000 1.432 61 N HN 0.043 8.450 8.380 0.098 0.031 0.521 62 N N 0.000 118.728 118.700 0.046 0.000 0.000 62 N HA 0.000 4.501 4.740 -0.398 0.000 0.000 62 N CA 0.000 52.966 53.050 -0.140 0.000 0.000 62 N CB 0.000 38.461 38.487 -0.044 0.000 0.000 62 N HN 0.000 8.359 8.380 0.054 0.053 0.000