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 2d9a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKVK WTHEEDEQLR ALVRQFGQQD WKFLASHFPN RTDQQCQYRW DATA SEQUENCE LRVLSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.917 3.960 -0.072 0.000 0.244 1 G C 0.000 174.879 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 2 S N -0.316 115.369 115.700 -0.025 0.000 5.689 2 S HA 0.006 4.464 4.470 -0.020 0.000 0.127 2 S C 0.244 174.836 174.600 -0.013 0.000 1.086 2 S CA 0.231 58.421 58.200 -0.017 0.000 1.406 2 S CB 0.835 64.029 63.200 -0.011 0.000 2.070 2 S HN 0.295 8.592 8.310 -0.022 0.000 0.631 3 S N 2.612 118.308 115.700 -0.007 0.000 2.500 3 S HA 0.248 4.714 4.470 -0.007 0.000 0.301 3 S C -0.741 173.860 174.600 0.001 0.000 1.092 3 S CA 0.157 58.354 58.200 -0.004 0.000 1.030 3 S CB 0.542 63.741 63.200 -0.002 0.000 1.031 3 S HN -0.212 8.095 8.310 -0.004 0.000 0.483 4 G N 2.185 110.986 108.800 0.001 0.000 2.612 4 G HA2 -0.142 3.822 3.960 0.006 0.000 0.686 4 G HA3 -0.142 3.826 3.960 0.013 0.000 0.686 4 G C -1.732 173.174 174.900 0.011 0.000 1.274 4 G CA -0.586 44.519 45.100 0.008 0.000 0.849 4 G HN 0.037 8.326 8.290 -0.002 0.000 0.595 5 S N 0.425 116.137 115.700 0.019 0.000 2.605 5 S HA 0.175 4.664 4.470 0.032 0.000 0.279 5 S C -1.523 173.100 174.600 0.038 0.000 1.166 5 S CA 0.394 58.609 58.200 0.025 0.000 0.975 5 S CB 0.914 64.119 63.200 0.008 0.000 1.111 5 S HN 0.100 8.421 8.310 0.019 0.000 0.465 6 S N 4.959 120.702 115.700 0.072 0.000 2.639 6 S HA 0.076 4.576 4.470 0.050 0.000 0.319 6 S C -1.949 172.716 174.600 0.108 0.000 0.991 6 S CA 1.029 59.267 58.200 0.064 0.000 0.858 6 S CB 1.202 64.419 63.200 0.030 0.000 1.068 6 S HN 0.666 9.042 8.310 0.110 0.000 0.458 7 G N 1.500 110.350 108.800 0.084 0.000 2.737 7 G HA2 0.290 4.183 3.960 -0.113 0.000 0.290 7 G HA3 0.290 4.382 3.960 0.220 0.000 0.290 7 G C -0.969 173.924 174.900 -0.011 0.000 1.482 7 G CA 0.213 45.347 45.100 0.056 0.000 1.017 7 G HN 0.146 8.473 8.290 0.062 0.000 0.529 8 K N 3.426 123.767 120.400 -0.098 0.000 2.179 8 K HA 0.179 4.497 4.320 -0.004 0.000 0.238 8 K C -0.396 176.217 176.600 0.021 0.000 1.033 8 K CA -0.465 55.799 56.287 -0.038 0.000 0.926 8 K CB 1.037 33.501 32.500 -0.059 0.000 1.151 8 K HN 0.124 8.243 8.250 -0.218 0.000 0.492 9 V N -0.613 119.334 119.914 0.056 0.000 3.584 9 V HA -0.323 3.842 4.120 0.074 0.000 0.512 9 V C -1.373 174.857 176.094 0.227 0.000 0.682 9 V CA 0.216 62.590 62.300 0.124 0.000 2.064 9 V CB 0.173 32.099 31.823 0.172 0.000 2.486 9 V HN 0.104 8.313 8.190 0.031 0.000 0.511 10 K N 4.065 124.566 120.400 0.168 0.000 2.087 10 K HA 0.114 4.575 4.320 0.236 0.000 0.255 10 K C -1.558 175.196 176.600 0.257 0.000 0.988 10 K CA -0.371 56.035 56.287 0.198 0.000 0.915 10 K CB 1.344 33.897 32.500 0.089 0.000 1.043 10 K HN -0.061 8.237 8.250 0.079 0.000 0.457 11 W N -2.409 118.898 121.300 0.011 0.000 3.129 11 W HA 0.171 4.834 4.660 0.004 0.000 0.333 11 W C -1.191 175.349 176.519 0.034 0.000 1.141 11 W CA -0.228 57.126 57.345 0.014 0.000 1.224 11 W CB 2.628 32.094 29.460 0.010 0.000 1.393 11 W HN 0.127 8.500 8.180 0.321 0.000 0.499 12 T N 1.013 115.684 114.554 0.195 0.000 2.883 12 T HA 0.200 4.649 4.350 0.166 0.000 0.284 12 T C 0.727 175.579 174.700 0.253 0.000 1.041 12 T CA -3.598 58.606 62.100 0.173 0.000 1.007 12 T CB 2.077 71.003 68.868 0.097 0.000 1.220 12 T HN -0.066 8.231 8.240 0.094 0.000 0.552 13 H N 0.971 120.100 119.070 0.098 0.000 2.518 13 H HA -0.267 4.356 4.556 0.113 0.000 0.292 13 H C 2.034 177.426 175.328 0.107 0.000 1.068 13 H CA 2.586 58.692 56.048 0.098 0.000 1.275 13 H CB 0.405 30.208 29.762 0.067 0.000 1.375 13 H HN 0.403 8.840 8.280 0.262 0.000 0.563 14 E N -0.636 119.666 120.200 0.171 0.000 2.005 14 E HA -0.296 4.100 4.350 0.077 0.000 0.191 14 E C 1.833 178.521 176.600 0.146 0.000 0.987 14 E CA 3.736 60.201 56.400 0.109 0.000 0.814 14 E CB -0.184 29.563 29.700 0.079 0.000 0.772 14 E HN -0.436 7.980 8.360 0.171 0.046 0.453 15 E N -0.769 119.498 120.200 0.111 0.000 2.033 15 E HA -0.319 4.298 4.350 0.263 -0.109 0.199 15 E C 2.802 179.610 176.600 0.346 0.000 1.011 15 E CA 3.084 59.528 56.400 0.074 0.000 0.815 15 E CB -0.761 28.572 29.700 -0.611 0.000 0.755 15 E HN 0.056 8.442 8.360 0.043 0.000 0.451 16 D N -0.926 119.755 120.400 0.468 0.000 2.160 16 D HA -0.359 4.620 4.640 0.565 0.000 0.189 16 D C 2.648 179.132 176.300 0.307 0.000 1.003 16 D CA 3.657 57.925 54.000 0.447 0.000 0.846 16 D CB -0.306 40.702 40.800 0.347 0.000 0.949 16 D HN -0.240 8.402 8.370 0.453 0.000 0.446 17 E N -1.106 119.201 120.200 0.178 0.000 2.070 17 E HA -0.419 3.967 4.350 0.059 0.000 0.197 17 E C 2.580 179.269 176.600 0.148 0.000 1.004 17 E CA 3.259 59.706 56.400 0.078 0.000 0.805 17 E CB -0.218 29.442 29.700 -0.066 0.000 0.744 17 E HN -0.599 7.742 8.360 0.149 0.108 0.451 18 Q N -0.064 119.863 119.800 0.210 0.000 2.002 18 Q HA -0.369 4.030 4.340 0.098 0.000 0.204 18 Q C 2.550 178.742 176.000 0.319 0.000 0.988 18 Q CA 3.862 59.803 55.803 0.230 0.000 0.843 18 Q CB -0.134 28.797 28.738 0.323 0.000 0.908 18 Q HN 0.572 8.790 8.270 0.222 0.185 0.420 19 L N -0.244 121.323 121.223 0.573 0.000 2.042 19 L HA -0.390 4.308 4.340 0.596 0.000 0.210 19 L C 1.817 178.922 176.870 0.392 0.000 1.076 19 L CA 3.229 58.411 54.840 0.571 0.000 0.749 19 L CB -0.446 42.016 42.059 0.672 0.000 0.893 19 L HN 0.715 9.203 8.230 0.634 0.122 0.432 20 R N -1.679 119.060 120.500 0.397 0.000 2.094 20 R HA -0.484 4.248 4.340 0.655 0.000 0.239 20 R C 2.150 178.583 176.300 0.221 0.000 1.137 20 R CA 3.930 60.258 56.100 0.379 0.000 0.943 20 R CB -0.306 30.138 30.300 0.239 0.000 0.850 20 R HN 0.750 9.062 8.270 0.379 0.186 0.433 21 A N -0.528 122.367 122.820 0.126 0.000 1.872 21 A HA -0.147 4.192 4.320 0.031 0.000 0.214 21 A C 2.277 179.851 177.584 -0.018 0.000 1.187 21 A CA 2.949 55.006 52.037 0.033 0.000 0.614 21 A CB -0.667 18.332 19.000 -0.002 0.000 0.826 21 A HN 0.209 8.266 8.150 0.135 0.174 0.442 22 L N -1.414 119.800 121.223 -0.015 0.000 2.081 22 L HA -0.490 3.799 4.340 -0.084 0.000 0.212 22 L C 2.273 179.109 176.870 -0.057 0.000 1.080 22 L CA 3.053 57.855 54.840 -0.064 0.000 0.754 22 L CB -0.573 41.421 42.059 -0.109 0.000 0.893 22 L HN 0.777 8.903 8.230 0.039 0.128 0.433 23 V N -0.885 118.966 119.914 -0.104 0.000 2.220 23 V HA -0.620 3.231 4.120 -0.449 0.000 0.246 23 V C 2.048 178.062 176.094 -0.133 0.000 1.049 23 V CA 4.218 66.359 62.300 -0.265 0.000 1.003 23 V CB -0.293 31.313 31.823 -0.362 0.000 0.634 23 V HN 0.288 8.275 8.190 -0.010 0.198 0.444 24 R N -2.833 117.638 120.500 -0.048 0.000 2.127 24 R HA -0.417 3.903 4.340 -0.034 0.000 0.238 24 R C 2.451 178.682 176.300 -0.116 0.000 1.134 24 R CA 2.319 58.392 56.100 -0.045 0.000 0.975 24 R CB -0.363 29.932 30.300 -0.009 0.000 0.865 24 R HN -0.735 7.542 8.270 0.011 0.000 0.447 25 Q N -1.237 118.461 119.800 -0.170 0.000 1.978 25 Q HA -0.310 3.791 4.340 -0.399 0.000 0.211 25 Q C 1.572 177.228 176.000 -0.573 0.000 1.013 25 Q CA 3.125 58.669 55.803 -0.431 0.000 0.869 25 Q CB 0.174 28.622 28.738 -0.484 0.000 0.953 25 Q HN 0.255 8.237 8.270 -0.118 0.217 0.415 26 F N -4.640 115.292 119.950 -0.030 0.000 2.549 26 F HA 0.126 4.657 4.527 0.006 0.000 0.275 26 F C 0.426 176.196 175.800 -0.051 0.000 0.990 26 F CA 0.823 58.825 58.000 0.004 0.000 1.274 26 F CB 2.037 41.114 39.000 0.128 0.000 1.064 26 F HN -0.794 7.619 8.300 0.187 0.000 0.715 27 G N -2.528 106.329 108.800 0.095 0.000 2.158 27 G HA2 -0.114 3.817 3.960 -0.116 0.000 0.238 27 G HA3 -0.114 3.821 3.960 -0.042 0.000 0.238 27 G C -1.356 173.356 174.900 -0.313 0.000 1.723 27 G CA -0.207 44.840 45.100 -0.087 0.000 0.911 27 G HN -0.983 7.384 8.290 0.128 0.000 0.741 28 Q N 2.449 121.912 119.800 -0.562 0.000 2.297 28 Q HA -0.314 3.084 4.340 -1.571 0.000 0.208 28 Q C 0.646 175.997 176.000 -1.081 0.000 0.981 28 Q CA 1.952 57.010 55.803 -1.242 0.000 0.876 28 Q CB -0.105 27.835 28.738 -1.330 0.000 0.921 28 Q HN 0.542 8.551 8.270 -0.435 0.000 0.446 29 Q N -1.699 117.857 119.800 -0.408 0.000 2.156 29 Q HA -0.220 4.114 4.340 -0.010 0.000 0.211 29 Q C 0.443 176.379 176.000 -0.107 0.000 0.995 29 Q CA 2.642 58.362 55.803 -0.138 0.000 0.877 29 Q CB -0.271 28.439 28.738 -0.047 0.000 0.920 29 Q HN 0.010 8.076 8.270 -0.289 0.031 0.416 30 D N -0.204 120.094 120.400 -0.170 0.000 2.500 30 D HA 0.134 4.810 4.640 0.060 0.000 0.219 30 D C -0.253 176.012 176.300 -0.059 0.000 1.137 30 D CA -0.668 53.325 54.000 -0.012 0.000 0.946 30 D CB -1.250 39.608 40.800 0.096 0.000 1.022 30 D HN -0.512 7.729 8.370 -0.211 0.002 0.518 31 W N 3.416 124.740 121.300 0.040 0.000 2.488 31 W HA -0.253 4.402 4.660 -0.008 0.000 0.304 31 W C 1.272 177.831 176.519 0.067 0.000 1.175 31 W CA 3.462 60.820 57.345 0.021 0.000 1.365 31 W CB 0.066 29.523 29.460 -0.005 0.000 1.131 31 W HN -0.388 7.976 8.180 0.306 0.000 0.520 32 K N -1.919 118.665 120.400 0.307 0.000 2.207 32 K HA -0.488 3.957 4.320 0.208 0.000 0.208 32 K C 1.559 178.293 176.600 0.224 0.000 1.046 32 K CA 3.444 59.864 56.287 0.221 0.000 0.929 32 K CB -0.721 31.879 32.500 0.166 0.000 0.720 32 K HN 0.336 8.774 8.250 0.312 0.000 0.463 33 F N -3.171 116.805 119.950 0.044 0.000 2.179 33 F HA -0.088 4.426 4.527 -0.021 0.000 0.292 33 F C 1.391 177.196 175.800 0.009 0.000 1.089 33 F CA 0.648 58.634 58.000 -0.024 0.000 1.295 33 F CB 0.062 38.992 39.000 -0.117 0.000 1.041 33 F HN -0.649 7.814 8.300 0.301 0.018 0.487 34 L N 0.862 121.881 121.223 -0.340 0.000 1.990 34 L HA -0.570 3.304 4.340 -0.777 0.000 0.213 34 L C 2.187 179.068 176.870 0.019 0.000 1.072 34 L CA 3.303 57.929 54.840 -0.356 0.000 0.755 34 L CB -0.653 41.294 42.059 -0.186 0.000 0.889 34 L HN -0.373 7.733 8.230 -0.096 0.067 0.432 35 A N -2.680 120.278 122.820 0.230 0.000 1.997 35 A HA -0.357 4.305 4.320 0.570 0.000 0.221 35 A C 2.720 180.435 177.584 0.217 0.000 1.172 35 A CA 2.780 55.024 52.037 0.346 0.000 0.645 35 A CB -1.112 18.056 19.000 0.280 0.000 0.813 35 A HN 0.686 8.876 8.150 0.250 0.111 0.454 36 S N -1.551 114.192 115.700 0.072 0.000 2.374 36 S HA -0.335 4.164 4.470 0.049 0.000 0.227 36 S C 1.256 175.808 174.600 -0.081 0.000 1.037 36 S CA 2.771 60.977 58.200 0.009 0.000 1.024 36 S CB -0.581 62.629 63.200 0.017 0.000 0.861 36 S HN -0.313 7.870 8.310 0.040 0.152 0.456 37 H N -1.638 117.266 119.070 -0.277 0.000 2.422 37 H HA -0.206 4.148 4.556 -0.336 0.000 0.298 37 H C 0.507 175.527 175.328 -0.513 0.000 1.098 37 H CA 2.430 58.195 56.048 -0.472 0.000 1.315 37 H CB 0.718 30.050 29.762 -0.716 0.000 1.382 37 H HN -0.239 7.859 8.280 -0.122 0.108 0.523 38 F N -2.221 117.770 119.950 0.069 0.000 2.308 38 F HA 0.324 4.850 4.527 -0.002 0.000 0.370 38 F C -1.923 173.879 175.800 0.003 0.000 1.100 38 F CA -3.749 54.262 58.000 0.018 0.000 1.108 38 F CB 0.124 39.134 39.000 0.016 0.000 1.293 38 F HN -0.426 7.816 8.300 0.151 0.148 0.478 39 P HA -0.027 4.430 4.420 0.061 0.000 0.231 39 P C -0.395 176.944 177.300 0.065 0.000 1.168 39 P CA 1.136 64.273 63.100 0.061 0.000 0.779 39 P CB 0.534 32.243 31.700 0.016 0.000 0.844 40 N N -3.024 115.721 118.700 0.075 0.000 2.402 40 N HA -0.108 4.648 4.740 0.025 0.000 0.174 40 N C -0.098 175.434 175.510 0.035 0.000 1.027 40 N CA 0.997 54.067 53.050 0.033 0.000 0.891 40 N CB 0.516 38.998 38.487 -0.007 0.000 1.016 40 N HN 0.127 8.539 8.380 0.109 0.033 0.439 41 R N -2.531 118.013 120.500 0.074 0.000 2.524 41 R HA 0.255 4.632 4.340 0.062 0.000 0.236 41 R C -1.482 174.911 176.300 0.154 0.000 1.240 41 R CA -1.382 54.770 56.100 0.087 0.000 1.111 41 R CB 1.506 31.801 30.300 -0.008 0.000 1.436 41 R HN -0.348 7.918 8.270 0.148 0.093 0.573 42 T N -4.114 110.550 114.554 0.183 0.000 2.731 42 T HA 0.192 4.649 4.350 0.178 0.000 0.300 42 T C -0.201 174.617 174.700 0.197 0.000 1.283 42 T CA -2.677 59.524 62.100 0.168 0.000 1.005 42 T CB 1.394 70.324 68.868 0.104 0.000 1.420 42 T HN -0.155 8.213 8.240 0.213 0.000 0.503 43 D N 1.301 121.804 120.400 0.171 0.000 2.084 43 D HA -0.354 4.462 4.640 0.293 0.000 0.194 43 D C 1.130 177.456 176.300 0.044 0.000 0.990 43 D CA 3.926 58.033 54.000 0.178 0.000 0.826 43 D CB -0.605 40.293 40.800 0.162 0.000 0.971 43 D HN 0.385 8.843 8.370 0.146 0.000 0.453 44 Q N -0.080 119.734 119.800 0.023 0.000 1.975 44 Q HA -0.395 3.906 4.340 -0.065 0.000 0.205 44 Q C 2.140 178.131 176.000 -0.014 0.000 0.990 44 Q CA 3.797 59.586 55.803 -0.023 0.000 0.845 44 Q CB -0.613 28.114 28.738 -0.017 0.000 0.913 44 Q HN 0.077 8.375 8.270 0.047 0.000 0.420 45 Q N -0.676 119.136 119.800 0.020 0.000 2.133 45 Q HA -0.318 3.981 4.340 -0.069 0.000 0.208 45 Q C 2.510 178.555 176.000 0.075 0.000 0.991 45 Q CA 3.416 59.252 55.803 0.055 0.000 0.867 45 Q CB -1.238 27.600 28.738 0.168 0.000 0.911 45 Q HN 0.331 8.620 8.270 0.032 0.000 0.417 46 C N 0.367 119.747 119.300 0.132 0.000 2.581 46 C HA -0.377 4.175 4.460 0.153 0.000 0.287 46 C C 2.064 176.890 174.990 -0.273 0.000 1.241 46 C CA 3.559 62.648 59.018 0.119 0.000 1.747 46 C CB -1.085 26.898 27.740 0.406 0.000 2.090 46 C HN 0.458 8.608 8.230 0.166 0.180 0.460 47 Q N -0.167 119.220 119.800 -0.689 0.000 2.118 47 Q HA -0.480 2.356 4.340 -2.507 0.000 0.211 47 Q C 1.975 177.681 176.000 -0.489 0.000 0.998 47 Q CA 3.622 58.656 55.803 -1.281 0.000 0.872 47 Q CB -0.228 27.790 28.738 -1.200 0.000 0.925 47 Q HN 0.691 8.574 8.270 -0.468 0.107 0.414 48 Y N 0.801 120.873 120.300 -0.379 0.000 2.049 48 Y HA -0.528 3.893 4.550 -0.214 0.000 0.277 48 Y C 1.629 177.365 175.900 -0.273 0.000 1.143 48 Y CA 3.734 61.681 58.100 -0.254 0.000 1.115 48 Y CB -0.052 38.291 38.460 -0.195 0.000 0.975 48 Y HN 0.778 8.883 8.280 -0.089 0.122 0.487 49 R N -1.650 118.815 120.500 -0.058 0.000 2.185 49 R HA -0.414 3.774 4.340 -0.252 0.000 0.247 49 R C 2.378 178.454 176.300 -0.373 0.000 1.159 49 R CA 2.816 58.672 56.100 -0.407 0.000 0.988 49 R CB -0.724 28.842 30.300 -1.223 0.000 0.871 49 R HN 0.370 8.532 8.270 0.021 0.121 0.458 50 W N -0.027 121.014 121.300 -0.430 0.000 2.463 50 W HA -0.210 4.404 4.660 -0.186 -0.065 0.316 50 W C -0.074 176.308 176.519 -0.229 0.000 1.170 50 W CA 3.167 60.368 57.345 -0.241 0.000 1.355 50 W CB 0.041 29.462 29.460 -0.066 0.000 1.159 50 W HN -0.142 7.814 8.180 -0.141 0.140 0.487 51 L N -2.757 118.494 121.223 0.046 0.000 2.549 51 L HA -0.269 4.066 4.340 -0.008 0.000 0.230 51 L C 1.997 178.701 176.870 -0.276 0.000 1.162 51 L CA 2.007 56.805 54.840 -0.071 0.000 0.834 51 L CB -0.216 41.808 42.059 -0.059 0.000 0.947 51 L HN 0.322 8.457 8.230 0.052 0.127 0.452 52 R N -3.140 117.129 120.500 -0.386 0.000 2.121 52 R HA 0.143 4.241 4.340 -0.405 0.000 0.206 52 R C 1.113 177.222 176.300 -0.318 0.000 1.094 52 R CA 1.335 57.172 56.100 -0.440 0.000 1.055 52 R CB 1.051 30.940 30.300 -0.685 0.000 0.964 52 R HN 0.256 8.133 8.270 -0.362 0.176 0.473 53 V N -3.309 116.412 119.914 -0.321 0.000 2.735 53 V HA 0.008 3.994 4.120 -0.224 0.000 0.234 53 V C 0.586 176.473 176.094 -0.346 0.000 1.121 53 V CA 1.541 63.678 62.300 -0.271 0.000 1.160 53 V CB 1.722 33.407 31.823 -0.230 0.000 0.908 53 V HN 0.269 8.096 8.190 -0.346 0.155 0.495 54 L N -1.061 119.892 121.223 -0.450 0.000 2.436 54 L HA -0.085 3.898 4.340 -0.595 0.000 0.244 54 L C -1.341 174.757 176.870 -1.288 0.000 1.396 54 L CA 0.326 54.686 54.840 -0.799 0.000 1.217 54 L CB -2.309 39.336 42.059 -0.690 0.000 1.420 54 L HN -0.517 7.492 8.230 -0.368 0.000 0.434 55 S N 0.572 115.850 115.700 -0.704 0.000 2.481 55 S HA 0.053 4.179 4.470 -0.573 0.000 0.262 55 S C -1.086 173.349 174.600 -0.275 0.000 1.061 55 S CA 0.144 58.043 58.200 -0.502 0.000 1.039 55 S CB 1.175 64.160 63.200 -0.357 0.000 1.170 55 S HN 0.332 8.302 8.310 -0.486 0.048 0.437 56 G N 5.562 114.238 108.800 -0.206 0.000 2.355 56 G HA2 -0.052 3.854 3.960 -0.090 0.000 0.619 56 G HA3 -0.052 3.831 3.960 -0.127 0.000 0.619 56 G C -2.056 172.778 174.900 -0.110 0.000 1.337 56 G CA -0.154 44.869 45.100 -0.128 0.000 0.993 56 G HN -0.452 7.713 8.290 -0.209 0.000 0.599 57 P HA 0.047 4.435 4.420 -0.052 0.000 0.217 57 P C 0.123 177.389 177.300 -0.058 0.000 1.154 57 P CA 0.351 63.418 63.100 -0.055 0.000 0.841 57 P CB 0.605 32.283 31.700 -0.037 0.000 0.790 58 S N -0.520 115.143 115.700 -0.062 0.000 2.566 58 S HA 0.076 4.516 4.470 -0.050 0.000 0.324 58 S C -0.780 173.775 174.600 -0.075 0.000 1.081 58 S CA -1.036 57.129 58.200 -0.057 0.000 1.105 58 S CB 0.583 63.757 63.200 -0.044 0.000 0.981 58 S HN -0.353 7.918 8.310 -0.065 0.000 0.464 59 S N 5.637 121.290 115.700 -0.078 0.000 2.546 59 S HA -0.076 4.318 4.470 -0.127 0.000 0.290 59 S C 0.659 175.214 174.600 -0.075 0.000 1.262 59 S CA 0.721 58.865 58.200 -0.093 0.000 1.083 59 S CB 0.435 63.589 63.200 -0.077 0.000 0.859 59 S HN 0.234 8.505 8.310 -0.066 0.000 0.495 60 G N 0.000 108.747 108.800 -0.088 0.000 5.446 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.918 3.960 -0.070 0.000 0.244 60 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 60 G HN 0.000 8.224 8.290 -0.111 0.000 0.925