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 2ys0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGWTc NKFRcGEKRL TRSLcAcSDD cKDQGDccIN YSSVcQGEKS DATA SEQUENCE SGPSSG 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 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 S N 0.772 116.464 115.700 -0.013 0.000 2.576 2 S HA 0.088 4.550 4.470 -0.013 0.000 0.272 2 S C 0.607 175.196 174.600 -0.019 0.000 1.352 2 S CA -0.231 57.960 58.200 -0.014 0.000 1.021 2 S CB 1.383 64.575 63.200 -0.013 0.000 0.887 2 S HN -0.120 8.183 8.310 -0.012 0.000 0.542 3 S N 1.044 116.731 115.700 -0.022 0.000 2.356 3 S HA -0.127 4.327 4.470 -0.027 0.000 0.223 3 S C 0.487 175.067 174.600 -0.034 0.000 1.032 3 S CA 1.351 59.534 58.200 -0.028 0.000 1.005 3 S CB 0.354 63.535 63.200 -0.031 0.000 0.867 3 S HN 0.285 8.583 8.310 -0.020 0.000 0.449 4 G N 0.079 108.859 108.800 -0.034 0.000 2.351 4 G HA2 -0.116 3.826 3.960 -0.029 0.000 0.353 4 G HA3 -0.116 3.817 3.960 -0.044 0.000 0.353 4 G C -1.503 173.371 174.900 -0.044 0.000 1.358 4 G CA -0.846 44.232 45.100 -0.037 0.000 0.995 4 G HN -0.520 7.752 8.290 -0.030 0.000 0.611 5 S N -1.102 114.573 115.700 -0.042 0.000 2.681 5 S HA 0.248 4.697 4.470 -0.034 0.000 0.270 5 S C -0.156 174.397 174.600 -0.077 0.000 1.209 5 S CA -0.497 57.678 58.200 -0.041 0.000 0.988 5 S CB 1.304 64.492 63.200 -0.019 0.000 1.006 5 S HN -0.024 8.264 8.310 -0.036 0.000 0.558 6 S N -0.255 115.400 115.700 -0.076 0.000 2.537 6 S HA -0.062 4.250 4.470 -0.264 0.000 0.286 6 S C -0.233 174.263 174.600 -0.174 0.000 1.299 6 S CA 0.206 58.307 58.200 -0.164 0.000 1.067 6 S CB 0.396 63.564 63.200 -0.053 0.000 0.864 6 S HN -0.054 8.236 8.310 -0.034 0.000 0.494 7 G N 3.888 112.493 108.800 -0.324 0.000 4.160 7 G HA2 0.173 4.090 3.960 -0.072 0.000 0.341 7 G HA3 0.173 4.042 3.960 -0.152 0.000 0.341 7 G C -0.825 173.948 174.900 -0.212 0.000 1.510 7 G CA -0.560 44.426 45.100 -0.189 0.000 1.011 7 G HN 0.394 8.384 8.290 -0.500 0.000 0.491 8 W N 3.650 124.964 121.300 0.024 0.000 3.043 8 W HA -0.044 4.634 4.660 0.029 0.000 0.435 8 W C -1.571 174.969 176.519 0.036 0.000 0.851 8 W CA -0.525 56.837 57.345 0.028 0.000 2.031 8 W CB -1.023 28.450 29.460 0.022 0.000 0.919 8 W HN 0.194 8.442 8.180 0.113 0.000 0.796 9 T N -7.621 107.042 114.554 0.182 0.000 2.864 9 T HA 0.320 4.975 4.350 0.168 -0.205 0.299 9 T C -1.776 172.987 174.700 0.106 0.000 1.166 9 T CA -2.071 60.114 62.100 0.142 0.000 1.007 9 T CB 2.740 71.670 68.868 0.104 0.000 1.219 9 T HN -0.558 7.619 8.240 0.095 0.120 0.506 10 c N -0.779 117.879 118.600 0.097 0.000 2.719 10 c HA 0.320 4.939 4.570 0.081 0.000 0.327 10 c C -1.155 172.958 174.090 0.040 0.000 1.238 10 c CA -0.855 55.521 56.329 0.078 0.000 1.727 10 c CB 3.057 45.628 42.510 0.101 0.000 2.256 10 c HN 0.308 8.594 8.230 0.092 0.000 0.489 11 N N 0.963 119.688 118.700 0.042 0.000 2.319 11 N HA 0.205 4.964 4.740 0.031 0.000 0.305 11 N C 0.429 175.941 175.510 0.004 0.000 1.103 11 N CA -1.039 52.041 53.050 0.050 0.000 0.815 11 N CB 3.033 41.593 38.487 0.122 0.000 1.288 11 N HN 0.144 8.558 8.380 0.056 0.000 0.493 12 K N 4.321 124.682 120.400 -0.065 0.000 2.052 12 K HA -0.322 3.882 4.320 -0.194 0.000 0.215 12 K C 1.648 178.123 176.600 -0.209 0.000 1.053 12 K CA 2.979 59.140 56.287 -0.210 0.000 0.934 12 K CB -0.454 31.828 32.500 -0.363 0.000 0.717 12 K HN 0.532 8.757 8.250 -0.042 0.000 0.450 13 F N -1.712 118.220 119.950 -0.030 0.000 2.102 13 F HA -0.259 4.257 4.527 -0.019 0.000 0.298 13 F C 1.840 177.631 175.800 -0.014 0.000 1.105 13 F CA 3.115 61.103 58.000 -0.019 0.000 1.239 13 F CB -0.816 38.177 39.000 -0.012 0.000 0.991 13 F HN -0.796 7.672 8.300 0.004 -0.166 0.474 14 R N -2.958 117.652 120.500 0.183 0.000 2.119 14 R HA -0.362 4.046 4.340 0.114 0.000 0.246 14 R C -0.392 175.956 176.300 0.079 0.000 1.146 14 R CA 1.668 57.834 56.100 0.111 0.000 0.962 14 R CB -0.806 29.549 30.300 0.091 0.000 0.863 14 R HN -0.271 8.064 8.270 0.215 0.063 0.442 15 c N -2.377 116.231 118.600 0.012 0.000 2.523 15 c HA -0.243 4.481 4.570 0.005 -0.151 0.406 15 c C 0.860 174.970 174.090 0.033 0.000 1.449 15 c CA 1.958 58.268 56.329 -0.032 0.000 1.588 15 c CB -2.085 40.321 42.510 -0.173 0.000 2.514 15 c HN -0.400 7.808 8.230 -0.017 0.011 0.606 16 G N 5.679 114.534 108.800 0.091 0.000 2.212 16 G HA2 -0.381 3.792 3.960 0.097 0.000 0.255 16 G HA3 -0.381 3.612 3.960 0.055 0.000 0.255 16 G C -1.442 173.502 174.900 0.073 0.000 1.062 16 G CA 0.147 45.295 45.100 0.080 0.000 0.815 16 G HN 0.232 8.616 8.290 0.157 0.000 0.497 17 E N -1.653 118.598 120.200 0.084 0.000 2.227 17 E HA 0.237 4.624 4.350 0.060 0.000 0.268 17 E C -0.942 175.691 176.600 0.055 0.000 0.990 17 E CA -1.571 54.870 56.400 0.068 0.000 0.856 17 E CB 1.693 31.435 29.700 0.071 0.000 1.159 17 E HN -0.745 7.680 8.360 0.107 0.000 0.401 18 K N -1.090 119.335 120.400 0.041 0.000 2.972 18 K HA 0.218 4.557 4.320 0.032 0.000 0.209 18 K C -0.822 175.792 176.600 0.022 0.000 1.128 18 K CA -0.720 55.585 56.287 0.030 0.000 1.024 18 K CB -0.403 32.112 32.500 0.026 0.000 0.754 18 K HN 0.227 8.500 8.250 0.038 0.000 0.454 19 R N -0.057 120.456 120.500 0.023 0.000 2.569 19 R HA 0.188 4.534 4.340 0.010 0.000 0.293 19 R C -1.934 174.373 176.300 0.011 0.000 1.186 19 R CA -0.063 56.045 56.100 0.014 0.000 0.956 19 R CB 1.541 31.847 30.300 0.011 0.000 1.196 19 R HN 0.152 8.812 8.270 0.030 -0.371 0.444 20 L N -2.259 118.967 121.223 0.006 0.000 2.464 20 L HA 0.535 4.873 4.340 -0.002 0.000 0.266 20 L C -1.116 175.749 176.870 -0.008 0.000 0.965 20 L CA 0.315 55.154 54.840 -0.001 0.000 0.833 20 L CB 1.925 43.987 42.059 0.003 0.000 1.296 20 L HN -0.023 8.210 8.230 0.005 0.000 0.405 21 T N 2.072 116.617 114.554 -0.016 0.000 3.115 21 T HA 0.077 4.418 4.350 -0.015 0.000 0.256 21 T C 0.371 175.053 174.700 -0.029 0.000 0.970 21 T CA 0.699 62.788 62.100 -0.019 0.000 1.010 21 T CB 0.621 69.480 68.868 -0.016 0.000 1.151 21 T HN 0.333 8.562 8.240 -0.018 0.000 0.479 22 R N 1.829 122.306 120.500 -0.038 0.000 2.564 22 R HA 0.381 4.687 4.340 -0.057 0.000 0.282 22 R C -1.703 174.550 176.300 -0.079 0.000 1.573 22 R CA -0.517 55.550 56.100 -0.055 0.000 1.588 22 R CB -0.229 30.041 30.300 -0.050 0.000 1.154 22 R HN -0.135 8.114 8.270 -0.034 0.000 0.606 23 S N 0.729 116.371 115.700 -0.095 0.000 2.603 23 S HA 0.148 4.516 4.470 -0.168 0.000 0.274 23 S C 0.114 174.598 174.600 -0.192 0.000 1.168 23 S CA -0.677 57.442 58.200 -0.136 0.000 0.963 23 S CB 2.072 65.225 63.200 -0.079 0.000 1.078 23 S HN 0.002 8.264 8.310 -0.081 0.000 0.477 24 L N 3.747 124.742 121.223 -0.379 0.000 2.012 24 L HA -0.206 3.899 4.340 -0.391 0.000 0.210 24 L C 0.232 176.939 176.870 -0.272 0.000 1.073 24 L CA 1.678 56.164 54.840 -0.589 0.000 0.748 24 L CB 0.266 41.332 42.059 -1.655 0.000 0.891 24 L HN 0.429 8.401 8.230 -0.430 0.000 0.431 25 c N -6.602 111.905 118.600 -0.156 0.000 2.423 25 c HA 0.221 4.886 4.570 0.159 0.000 0.378 25 c C -1.318 172.799 174.090 0.046 0.000 1.244 25 c CA -2.809 53.572 56.329 0.087 0.000 1.978 25 c CB 2.797 45.445 42.510 0.231 0.000 2.252 25 c HN -0.438 7.643 8.230 -0.249 0.000 0.526 26 A N -0.972 121.887 122.820 0.066 0.000 2.330 26 A HA 0.450 4.800 4.320 0.050 0.000 0.313 26 A C -1.426 176.223 177.584 0.108 0.000 1.124 26 A CA -1.033 51.036 52.037 0.052 0.000 0.774 26 A CB 2.295 21.303 19.000 0.013 0.000 1.198 26 A HN -0.060 8.135 8.150 0.076 0.000 0.465 27 c N 2.491 121.195 118.600 0.174 0.000 2.306 27 c HA 0.292 5.243 4.570 0.635 0.000 0.341 27 c C -0.881 173.415 174.090 0.344 0.000 1.381 27 c CA -1.193 55.348 56.329 0.352 0.000 1.784 27 c CB -2.233 40.406 42.510 0.216 0.000 2.555 27 c HN 0.744 9.046 8.230 0.121 0.000 0.565 28 S N -0.422 115.407 115.700 0.214 0.000 2.600 28 S HA 0.165 4.744 4.470 0.183 0.000 0.300 28 S C 0.336 174.995 174.600 0.098 0.000 1.087 28 S CA -1.508 56.781 58.200 0.149 0.000 0.965 28 S CB 2.607 65.850 63.200 0.072 0.000 1.089 28 S HN -0.633 7.654 8.310 0.113 0.091 0.496 29 D N 4.977 125.443 120.400 0.110 0.000 2.116 29 D HA -0.318 4.392 4.640 0.117 0.000 0.193 29 D C 1.688 177.982 176.300 -0.009 0.000 0.998 29 D CA 4.311 58.353 54.000 0.072 0.000 0.836 29 D CB 0.036 40.877 40.800 0.067 0.000 0.951 29 D HN 0.390 8.828 8.370 0.113 0.000 0.449 30 D N -0.176 120.221 120.400 -0.005 0.000 2.157 30 D HA -0.372 4.259 4.640 -0.015 0.000 0.191 30 D C 1.706 177.971 176.300 -0.059 0.000 1.004 30 D CA 2.982 56.969 54.000 -0.022 0.000 0.854 30 D CB -0.181 40.613 40.800 -0.009 0.000 0.936 30 D HN -0.372 8.007 8.370 0.016 0.000 0.446 31 c N -2.693 115.848 118.600 -0.098 0.000 2.392 31 c HA -0.380 4.131 4.570 -0.099 0.000 0.276 31 c C 2.255 176.240 174.090 -0.175 0.000 1.212 31 c CA 2.169 58.404 56.329 -0.156 0.000 1.791 31 c CB -1.458 40.890 42.510 -0.270 0.000 2.063 31 c HN -0.451 7.728 8.230 -0.080 0.003 0.481 32 K N 0.718 121.004 120.400 -0.190 0.000 2.009 32 K HA -0.291 3.930 4.320 -0.166 0.000 0.210 32 K C 2.013 178.571 176.600 -0.070 0.000 1.049 32 K CA 3.095 59.302 56.287 -0.134 0.000 0.929 32 K CB -0.418 32.036 32.500 -0.077 0.000 0.714 32 K HN 0.160 8.162 8.250 -0.191 0.134 0.440 33 D N -1.777 118.594 120.400 -0.049 0.000 2.084 33 D HA -0.156 4.470 4.640 -0.024 0.000 0.196 33 D C 1.939 178.221 176.300 -0.030 0.000 0.985 33 D CA 2.460 56.443 54.000 -0.029 0.000 0.826 33 D CB 0.035 40.824 40.800 -0.018 0.000 0.978 33 D HN -0.350 7.919 8.370 -0.049 0.072 0.456 34 Q N -2.288 117.491 119.800 -0.034 0.000 1.967 34 Q HA -0.176 4.152 4.340 -0.019 0.000 0.202 34 Q C 1.503 177.485 176.000 -0.031 0.000 0.985 34 Q CA 1.520 57.307 55.803 -0.027 0.000 0.839 34 Q CB 1.231 29.954 28.738 -0.025 0.000 0.906 34 Q HN 0.139 8.386 8.270 -0.039 0.000 0.423 35 G N -2.622 106.150 108.800 -0.046 0.000 2.330 35 G HA2 -0.155 3.784 3.960 -0.058 0.000 0.125 35 G HA3 -0.155 3.786 3.960 -0.030 0.000 0.125 35 G C -1.319 173.559 174.900 -0.036 0.000 1.060 35 G CA -0.253 44.820 45.100 -0.044 0.000 0.743 35 G HN -0.142 8.000 8.290 -0.062 0.111 0.480 36 D N -0.521 119.848 120.400 -0.053 0.000 2.908 36 D HA 0.236 4.883 4.640 0.012 0.000 0.361 36 D C -1.361 174.909 176.300 -0.049 0.000 1.416 36 D CA -0.346 53.644 54.000 -0.017 0.000 0.796 36 D CB 0.924 41.728 40.800 0.007 0.000 1.185 36 D HN -0.320 7.889 8.370 -0.084 0.111 0.451 37 c N -0.924 117.602 118.600 -0.123 0.000 2.499 37 c HA 0.448 5.008 4.570 -0.313 -0.178 0.386 37 c C 1.040 175.136 174.090 0.010 0.000 1.293 37 c CA -0.587 55.603 56.329 -0.231 0.000 1.884 37 c CB -0.657 41.572 42.510 -0.469 0.000 2.509 37 c HN 0.098 8.260 8.230 -0.113 0.000 0.566 38 c N 4.496 123.182 118.600 0.144 0.000 2.740 38 c HA -0.206 4.528 4.570 0.273 0.000 0.399 38 c C 1.952 176.160 174.090 0.196 0.000 1.257 38 c CA 1.004 57.475 56.329 0.237 0.000 1.844 38 c CB -0.322 42.353 42.510 0.275 0.000 2.682 38 c HN 0.251 8.570 8.230 0.149 0.000 0.661 39 I N 1.694 122.365 120.570 0.168 0.000 2.194 39 I HA -0.333 3.872 4.170 0.058 0.000 0.246 39 I C 0.149 176.331 176.117 0.107 0.000 1.093 39 I CA 2.642 63.998 61.300 0.095 0.000 1.355 39 I CB 0.549 38.581 38.000 0.054 0.000 1.046 39 I HN 0.683 9.026 8.210 0.221 0.000 0.413 40 N N -2.255 116.522 118.700 0.129 0.000 2.546 40 N HA -0.002 4.788 4.740 0.083 0.000 0.286 40 N C 0.214 175.794 175.510 0.116 0.000 1.259 40 N CA -1.202 51.907 53.050 0.100 0.000 0.939 40 N CB -0.974 37.556 38.487 0.070 0.000 1.243 40 N HN -0.120 8.346 8.380 0.151 0.005 0.511 41 Y N 3.264 123.588 120.300 0.039 0.000 2.184 41 Y HA -0.304 4.267 4.550 0.036 0.000 0.290 41 Y C 0.748 176.659 175.900 0.019 0.000 1.129 41 Y CA 4.123 62.243 58.100 0.033 0.000 1.144 41 Y CB 0.534 39.017 38.460 0.038 0.000 0.995 41 Y HN -0.423 7.872 8.280 0.269 0.147 0.513 42 S N -2.625 113.174 115.700 0.165 0.000 2.387 42 S HA -0.310 4.221 4.470 0.026 -0.046 0.226 42 S C 1.115 175.704 174.600 -0.019 0.000 1.026 42 S CA 2.178 60.418 58.200 0.067 0.000 0.972 42 S CB -0.578 62.690 63.200 0.113 0.000 0.814 42 S HN 0.117 8.576 8.310 0.248 0.000 0.477 43 S N -0.686 115.014 115.700 0.001 0.000 2.382 43 S HA -0.205 4.259 4.470 -0.011 0.000 0.228 43 S C 1.465 176.036 174.600 -0.049 0.000 1.027 43 S CA 2.868 61.059 58.200 -0.014 0.000 0.991 43 S CB 0.063 63.267 63.200 0.006 0.000 0.823 43 S HN -0.026 8.305 8.310 0.036 0.000 0.469 44 V N 0.119 119.985 119.914 -0.080 0.000 2.374 44 V HA -0.166 3.905 4.120 -0.083 0.000 0.241 44 V C 2.343 178.332 176.094 -0.176 0.000 1.034 44 V CA 2.116 64.349 62.300 -0.111 0.000 1.037 44 V CB -0.207 31.556 31.823 -0.100 0.000 0.682 44 V HN -0.627 7.509 8.190 -0.073 0.010 0.463 45 c N -1.322 117.102 118.600 -0.293 0.000 2.541 45 c HA -0.174 4.225 4.570 -0.285 0.000 0.282 45 c C 2.043 176.013 174.090 -0.199 0.000 1.263 45 c CA 2.014 58.136 56.329 -0.345 0.000 1.709 45 c CB -0.853 41.218 42.510 -0.731 0.000 2.097 45 c HN 0.192 8.105 8.230 -0.351 0.106 0.480 46 Q N -0.045 119.665 119.800 -0.150 0.000 2.600 46 Q HA -0.033 4.273 4.340 -0.057 0.000 0.276 46 Q C 0.371 176.340 176.000 -0.053 0.000 1.006 46 Q CA -0.495 55.270 55.803 -0.063 0.000 0.942 46 Q CB -2.253 26.481 28.738 -0.007 0.000 1.383 46 Q HN -0.119 7.955 8.270 -0.182 0.086 0.414 47 G N 0.130 108.888 108.800 -0.071 0.000 2.803 47 G HA2 -0.028 3.905 3.960 -0.044 0.000 0.177 47 G HA3 -0.028 3.892 3.960 -0.066 0.000 0.177 47 G C -1.125 173.749 174.900 -0.043 0.000 1.629 47 G CA -0.683 44.384 45.100 -0.056 0.000 1.077 47 G HN -0.329 7.793 8.290 -0.095 0.111 0.556 48 E N 1.183 121.357 120.200 -0.043 0.000 2.489 48 E HA 0.112 4.444 4.350 -0.030 0.000 0.232 48 E C -1.729 174.848 176.600 -0.039 0.000 0.990 48 E CA -0.820 55.560 56.400 -0.034 0.000 0.768 48 E CB -1.302 28.383 29.700 -0.026 0.000 1.270 48 E HN 0.143 8.475 8.360 -0.048 0.000 0.423 49 K N 4.080 124.455 120.400 -0.041 0.000 2.575 49 K HA 0.258 4.553 4.320 -0.042 0.000 0.236 49 K C -0.993 175.587 176.600 -0.033 0.000 0.976 49 K CA -0.256 56.005 56.287 -0.043 0.000 0.985 49 K CB 0.521 32.985 32.500 -0.059 0.000 1.198 49 K HN 0.255 8.482 8.250 -0.040 0.000 0.464 50 S N 3.689 119.373 115.700 -0.026 0.000 2.616 50 S HA 0.094 4.552 4.470 -0.020 0.000 0.276 50 S C -0.380 174.210 174.600 -0.016 0.000 1.159 50 S CA 0.442 58.630 58.200 -0.020 0.000 1.000 50 S CB 0.828 64.019 63.200 -0.016 0.000 1.117 50 S HN 0.239 8.533 8.310 -0.026 0.000 0.464 51 S N 2.991 118.683 115.700 -0.014 0.000 3.549 51 S HA -0.142 4.321 4.470 -0.011 0.000 0.366 51 S C -1.170 173.422 174.600 -0.012 0.000 1.012 51 S CA 0.269 58.462 58.200 -0.012 0.000 1.141 51 S CB -0.153 63.041 63.200 -0.009 0.000 0.910 51 S HN 0.203 8.504 8.310 -0.015 0.000 0.471 52 G N 0.651 109.442 108.800 -0.016 0.000 2.620 52 G HA2 0.133 4.085 3.960 -0.013 0.000 0.301 52 G HA3 0.133 4.082 3.960 -0.018 0.000 0.301 52 G C -1.447 173.443 174.900 -0.017 0.000 1.347 52 G CA -1.092 43.998 45.100 -0.016 0.000 0.971 52 G HN -0.459 7.814 8.290 -0.018 0.006 0.488 53 P HA -0.023 4.390 4.420 -0.011 0.000 0.216 53 P C -0.562 176.728 177.300 -0.017 0.000 1.153 53 P CA 0.319 63.411 63.100 -0.012 0.000 0.844 53 P CB 0.775 32.470 31.700 -0.008 0.000 0.787 54 S N -1.564 114.125 115.700 -0.018 0.000 2.566 54 S HA 0.068 4.520 4.470 -0.030 0.000 0.273 54 S C 0.240 174.825 174.600 -0.026 0.000 1.157 54 S CA -0.036 58.150 58.200 -0.023 0.000 0.938 54 S CB 0.900 64.091 63.200 -0.015 0.000 1.087 54 S HN -0.575 7.725 8.310 -0.016 0.000 0.474 55 S N 8.661 124.339 115.700 -0.036 0.000 3.122 55 S HA 0.145 4.597 4.470 -0.030 0.000 0.249 55 S C 0.735 175.318 174.600 -0.029 0.000 1.334 55 S CA -0.092 58.087 58.200 -0.035 0.000 1.251 55 S CB -1.405 61.766 63.200 -0.049 0.000 1.034 55 S HN 0.360 8.643 8.310 -0.045 0.000 0.478 56 G N 0.000 108.787 108.800 -0.021 0.000 0.000 56 G HA2 0.000 nan 3.960 nan 0.000 0.000 56 G HA3 0.000 3.953 3.960 -0.011 0.000 0.000 56 G CA 0.000 45.091 45.100 -0.015 0.000 0.000 56 G HN 0.000 8.172 8.290 -0.019 0.106 0.000