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 2dan_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLEA VAPERPRCAY CSAEASKRCS RCQNEWYCCR ECQVKHWEKH DATA SEQUENCE GKTCSGPSSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.720 114.980 115.700 0.001 0.000 2.748 2 S HA 0.022 4.492 4.470 0.001 0.000 0.241 2 S C 1.360 175.960 174.600 0.001 0.000 1.064 2 S CA 0.027 58.227 58.200 0.001 0.000 0.892 2 S CB 1.067 64.267 63.200 0.001 0.000 0.810 2 S HN 0.098 8.409 8.310 0.001 0.000 0.555 3 S N 2.787 118.487 115.700 0.001 0.000 2.377 3 S HA -0.040 4.430 4.470 0.001 0.000 0.223 3 S C 0.667 175.268 174.600 0.001 0.000 1.030 3 S CA 0.035 58.236 58.200 0.001 0.000 0.970 3 S CB 0.460 63.661 63.200 0.001 0.000 0.830 3 S HN -0.316 7.994 8.310 0.001 0.000 0.473 4 G N 0.671 109.471 108.800 0.001 0.000 2.860 4 G HA2 -0.181 3.779 3.960 0.000 0.000 0.553 4 G HA3 -0.181 3.779 3.960 0.000 0.000 0.553 4 G C -1.293 173.607 174.900 0.000 0.000 1.439 4 G CA -0.724 44.376 45.100 0.000 0.000 0.879 4 G HN -0.385 7.905 8.290 0.001 0.000 0.545 5 S N 0.849 116.549 115.700 0.000 0.000 2.580 5 S HA 0.088 4.558 4.470 0.000 0.000 0.274 5 S C 1.339 175.939 174.600 -0.000 0.000 1.329 5 S CA -0.272 57.928 58.200 -0.000 0.000 1.036 5 S CB 1.003 64.203 63.200 -0.001 0.000 0.919 5 S HN 0.027 8.337 8.310 -0.000 0.000 0.515 6 S N 5.317 121.017 115.700 -0.000 0.000 2.362 6 S HA -0.023 4.447 4.470 0.000 0.000 0.221 6 S C 0.526 175.126 174.600 -0.000 0.000 1.032 6 S CA 0.818 59.018 58.200 -0.000 0.000 0.973 6 S CB 0.317 63.517 63.200 0.000 0.000 0.849 6 S HN 0.129 8.439 8.310 -0.000 0.000 0.465 7 G N 0.626 109.426 108.800 -0.001 0.000 2.616 7 G HA2 0.131 4.090 3.960 -0.001 0.000 0.294 7 G HA3 0.131 4.090 3.960 -0.001 0.000 0.294 7 G C -2.437 172.462 174.900 -0.002 0.000 1.489 7 G CA 0.017 45.117 45.100 -0.001 0.000 0.836 7 G HN -0.308 7.982 8.290 -0.001 0.000 0.527 8 L N 1.011 122.233 121.223 -0.002 0.000 2.283 8 L HA 0.343 4.681 4.340 -0.003 0.000 0.281 8 L C -0.512 176.356 176.870 -0.003 0.000 1.033 8 L CA -0.148 54.690 54.840 -0.003 0.000 0.848 8 L CB -0.274 41.783 42.059 -0.002 0.000 1.226 8 L HN 0.291 8.520 8.230 -0.002 0.000 0.429 9 E N 4.965 125.163 120.200 -0.004 0.000 2.390 9 E HA 0.152 4.499 4.350 -0.005 0.000 0.277 9 E C -0.871 175.725 176.600 -0.006 0.000 0.939 9 E CA -1.311 55.086 56.400 -0.005 0.000 0.769 9 E CB 1.493 31.190 29.700 -0.004 0.000 1.251 9 E HN 0.090 8.448 8.360 -0.004 0.000 0.450 10 A N 2.289 125.105 122.820 -0.007 0.000 2.618 10 A HA 0.024 4.340 4.320 -0.008 0.000 0.293 10 A C -0.535 177.044 177.584 -0.009 0.000 1.413 10 A CA 0.360 52.392 52.037 -0.008 0.000 1.074 10 A CB -0.483 18.512 19.000 -0.009 0.000 1.087 10 A HN 0.428 8.574 8.150 -0.006 0.000 0.553 11 V N 3.505 123.414 119.914 -0.009 0.000 2.320 11 V HA 0.027 4.141 4.120 -0.010 0.000 0.265 11 V C -0.821 175.266 176.094 -0.012 0.000 1.048 11 V CA 0.104 62.399 62.300 -0.010 0.000 0.865 11 V CB 0.788 32.607 31.823 -0.007 0.000 1.043 11 V HN -0.025 8.161 8.190 -0.008 0.000 0.474 12 A N 9.055 131.866 122.820 -0.015 0.000 2.320 12 A HA 0.565 4.874 4.320 -0.017 0.000 0.334 12 A C -2.075 175.495 177.584 -0.023 0.000 1.147 12 A CA -1.465 50.560 52.037 -0.019 0.000 0.820 12 A CB -0.220 18.767 19.000 -0.021 0.000 1.218 12 A HN 0.375 8.516 8.150 -0.015 0.000 0.482 13 P HA 0.384 4.788 4.420 -0.028 0.000 0.306 13 P C -1.425 175.847 177.300 -0.046 0.000 1.301 13 P CA 0.025 63.106 63.100 -0.032 0.000 0.744 13 P CB 0.513 32.194 31.700 -0.033 0.000 1.400 14 E N -2.765 117.398 120.200 -0.061 0.000 2.437 14 E HA 0.485 4.785 4.350 -0.084 0.000 0.280 14 E C -1.442 175.079 176.600 -0.132 0.000 1.044 14 E CA -1.108 55.239 56.400 -0.088 0.000 0.826 14 E CB 2.800 32.452 29.700 -0.080 0.000 1.358 14 E HN 0.423 8.748 8.360 -0.059 0.000 0.459 15 R N -1.001 119.387 120.500 -0.186 0.000 2.634 15 R HA 0.323 4.460 4.340 -0.339 0.000 0.263 15 R C -2.579 173.477 176.300 -0.407 0.000 1.060 15 R CA -1.670 54.254 56.100 -0.293 0.000 0.898 15 R CB -0.247 29.919 30.300 -0.223 0.000 1.253 15 R HN 0.089 8.258 8.270 -0.168 0.000 0.461 16 P HA 0.117 4.124 4.420 -0.688 0.000 0.306 16 P C -1.099 175.911 177.300 -0.485 0.000 1.301 16 P CA -0.438 62.120 63.100 -0.905 0.000 0.744 16 P CB 0.612 30.891 31.700 -2.367 0.000 1.400 17 R N -3.248 117.044 120.500 -0.348 0.000 2.566 17 R HA 0.176 4.573 4.340 -0.150 -0.146 0.271 17 R C -1.013 175.231 176.300 -0.094 0.000 1.071 17 R CA -1.262 54.740 56.100 -0.164 0.000 0.915 17 R CB 1.628 31.849 30.300 -0.131 0.000 1.228 17 R HN -0.109 7.928 8.270 -0.389 0.000 0.449 18 C N 2.795 122.058 119.300 -0.061 0.000 2.796 18 C HA -0.134 4.312 4.460 -0.118 -0.057 0.394 18 C C 0.929 175.804 174.990 -0.193 0.000 1.276 18 C CA 0.941 59.914 59.018 -0.076 0.000 2.038 18 C CB 1.573 29.354 27.740 0.068 0.000 2.709 18 C HN 0.443 8.587 8.230 -0.042 0.061 0.709 19 A N 2.554 125.156 122.820 -0.363 0.000 2.430 19 A HA 0.043 4.139 4.320 -0.374 0.000 0.243 19 A C -1.618 175.823 177.584 -0.237 0.000 1.254 19 A CA 0.701 52.470 52.037 -0.446 0.000 0.914 19 A CB -0.048 18.489 19.000 -0.772 0.000 0.998 19 A HN 0.430 8.311 8.150 -0.449 0.000 0.515 20 Y N -3.035 117.235 120.300 -0.050 0.000 2.701 20 Y HA 0.001 4.574 4.550 0.040 0.000 0.275 20 Y C -0.091 175.830 175.900 0.036 0.000 1.133 20 Y CA 1.397 59.534 58.100 0.062 0.000 1.241 20 Y CB 2.089 40.670 38.460 0.202 0.000 1.389 20 Y HN -0.682 7.645 8.280 0.187 0.065 0.486 21 C N -3.703 115.704 119.300 0.178 0.000 3.392 21 C HA 0.289 4.696 4.460 -0.088 0.000 0.301 21 C C -0.884 174.111 174.990 0.008 0.000 1.354 21 C CA -1.818 57.241 59.018 0.068 0.000 1.732 21 C CB 1.677 29.551 27.740 0.222 0.000 2.269 21 C HN -0.551 7.847 8.230 0.280 0.000 0.673 22 S N -0.851 114.846 115.700 -0.006 0.000 3.698 22 S HA -0.424 4.231 4.470 -0.063 -0.222 0.338 22 S C -1.276 173.308 174.600 -0.027 0.000 1.089 22 S CA 1.198 59.373 58.200 -0.041 0.000 0.991 22 S CB -1.982 61.183 63.200 -0.058 0.000 0.909 22 S HN -0.120 8.197 8.310 0.012 0.000 0.485 23 A N -1.482 121.339 122.820 0.002 0.000 2.320 23 A HA 0.265 4.576 4.320 -0.015 0.000 0.334 23 A C -1.059 176.511 177.584 -0.022 0.000 1.147 23 A CA -1.729 50.308 52.037 -0.000 0.000 0.820 23 A CB 1.886 20.906 19.000 0.033 0.000 1.218 23 A HN -0.825 7.332 8.150 0.029 0.010 0.482 24 E N 1.673 121.848 120.200 -0.041 0.000 2.924 24 E HA -0.324 4.117 4.350 -0.121 -0.163 0.236 24 E C -0.478 176.093 176.600 -0.049 0.000 1.028 24 E CA 1.397 57.752 56.400 -0.074 0.000 0.952 24 E CB -0.509 29.153 29.700 -0.063 0.000 0.918 24 E HN 0.380 8.720 8.360 -0.034 0.000 0.536 25 A N 4.567 127.333 122.820 -0.090 0.000 2.293 25 A HA 0.042 4.418 4.320 0.094 0.000 0.302 25 A C -1.755 175.834 177.584 0.007 0.000 1.119 25 A CA -0.405 51.649 52.037 0.029 0.000 0.823 25 A CB 1.344 20.440 19.000 0.160 0.000 1.097 25 A HN -0.445 7.490 8.150 -0.183 0.105 0.491 26 S N -1.517 114.299 115.700 0.194 0.000 2.670 26 S HA 0.181 4.715 4.470 0.106 0.000 0.241 26 S C -0.370 174.497 174.600 0.445 0.000 1.077 26 S CA 0.569 58.896 58.200 0.212 0.000 0.899 26 S CB 1.543 64.815 63.200 0.120 0.000 0.835 26 S HN 0.505 8.959 8.310 0.240 0.000 0.481 27 K N 1.017 121.661 120.400 0.407 0.000 2.203 27 K HA 0.313 4.775 4.320 0.236 0.000 0.251 27 K C -1.494 175.190 176.600 0.140 0.000 0.944 27 K CA -2.207 54.236 56.287 0.259 0.000 0.829 27 K CB 1.334 33.919 32.500 0.140 0.000 1.125 27 K HN -0.602 7.857 8.250 0.350 0.000 0.430 28 R N -0.200 120.167 120.500 -0.222 0.000 2.782 28 R HA 0.405 4.588 4.340 -0.450 -0.114 0.258 28 R C -0.276 175.946 176.300 -0.130 0.000 1.055 28 R CA -1.308 54.511 56.100 -0.469 0.000 1.065 28 R CB 1.924 31.650 30.300 -0.957 0.000 1.172 28 R HN 0.062 8.225 8.270 -0.177 0.000 0.510 29 C N 2.854 122.132 119.300 -0.038 0.000 2.601 29 C HA -0.063 4.455 4.460 0.097 0.000 0.405 29 C C 1.965 176.973 174.990 0.030 0.000 1.441 29 C CA 0.911 59.984 59.018 0.093 0.000 1.555 29 C CB 0.010 27.921 27.740 0.286 0.000 2.450 29 C HN 0.133 8.298 8.230 -0.108 0.000 0.614 30 S N 7.412 123.118 115.700 0.011 0.000 2.603 30 S HA -0.167 4.292 4.470 -0.018 0.000 0.229 30 S C 0.436 175.045 174.600 0.014 0.000 0.972 30 S CA 2.049 60.245 58.200 -0.006 0.000 0.935 30 S CB -0.557 62.628 63.200 -0.024 0.000 0.769 30 S HN 0.601 8.913 8.310 0.003 0.000 0.536 31 R N -1.269 119.268 120.500 0.062 0.000 2.087 31 R HA -0.011 4.357 4.340 0.047 0.000 0.216 31 R C 0.857 177.207 176.300 0.083 0.000 1.114 31 R CA 2.796 58.946 56.100 0.085 0.000 1.002 31 R CB 0.699 31.097 30.300 0.164 0.000 0.903 31 R HN -0.488 7.734 8.270 0.096 0.106 0.445 32 C N -8.530 110.836 119.300 0.110 0.000 3.449 32 C HA 0.313 4.802 4.460 0.047 0.000 0.404 32 C C -0.672 174.339 174.990 0.035 0.000 1.383 32 C CA -0.935 58.128 59.018 0.074 0.000 1.936 32 C CB -0.282 27.514 27.740 0.093 0.000 2.738 32 C HN 0.042 8.368 8.230 0.161 0.000 0.663 33 Q N -0.213 119.598 119.800 0.017 0.000 2.494 33 Q HA -0.408 3.921 4.340 -0.153 -0.080 0.266 33 Q C -1.004 174.915 176.000 -0.135 0.000 1.053 33 Q CA 1.223 56.969 55.803 -0.095 0.000 1.029 33 Q CB -3.428 25.258 28.738 -0.086 0.000 1.423 33 Q HN 0.513 8.727 8.270 0.064 0.094 0.516 34 N N -3.274 115.401 118.700 -0.043 0.000 2.184 34 N HA -0.034 4.667 4.740 -0.067 0.000 0.206 34 N C -0.998 174.485 175.510 -0.046 0.000 1.151 34 N CA 0.547 53.582 53.050 -0.025 0.000 0.878 34 N CB 1.362 39.887 38.487 0.062 0.000 1.014 34 N HN -0.478 7.903 8.380 0.054 0.031 0.512 35 E N -0.029 120.093 120.200 -0.130 0.000 2.378 35 E HA 0.189 4.461 4.350 -0.131 0.000 0.265 35 E C -2.200 174.123 176.600 -0.462 0.000 0.932 35 E CA -1.604 54.670 56.400 -0.210 0.000 0.795 35 E CB 2.571 32.135 29.700 -0.227 0.000 1.296 35 E HN -0.540 7.692 8.360 -0.118 0.057 0.438 36 W N -1.324 119.749 121.300 -0.378 0.000 2.844 36 W HA 0.282 5.016 4.660 -0.082 -0.123 0.340 36 W C -1.525 174.592 176.519 -0.669 0.000 1.093 36 W CA -1.059 56.102 57.345 -0.306 0.000 1.212 36 W CB 3.664 33.003 29.460 -0.201 0.000 1.422 36 W HN 0.243 8.205 8.180 -0.363 0.000 0.515 37 Y N -3.459 117.000 120.300 0.266 0.000 2.348 37 Y HA 0.261 4.894 4.550 0.139 0.000 0.321 37 Y C 0.209 176.195 175.900 0.143 0.000 1.163 37 Y CA -0.065 58.125 58.100 0.150 0.000 1.070 37 Y CB 2.099 40.606 38.460 0.078 0.000 1.250 37 Y HN 0.005 8.548 8.280 0.438 0.000 0.425 38 C N 1.531 120.969 119.300 0.230 0.000 2.413 38 C HA -0.063 4.482 4.460 0.141 0.000 0.277 38 C C -0.111 174.961 174.990 0.137 0.000 1.265 38 C CA 0.367 59.476 59.018 0.153 0.000 1.752 38 C CB -0.785 27.020 27.740 0.107 0.000 1.998 38 C HN 0.403 8.758 8.230 0.207 0.000 0.489 39 C N -0.193 119.191 119.300 0.140 0.000 2.994 39 C HA 0.276 4.776 4.460 0.067 0.000 0.304 39 C C 0.253 175.266 174.990 0.039 0.000 1.273 39 C CA -1.540 57.521 59.018 0.073 0.000 1.537 39 C CB 3.229 30.990 27.740 0.035 0.000 2.001 39 C HN -0.468 7.860 8.230 0.184 0.013 0.471 40 R N 2.626 123.118 120.500 -0.014 0.000 2.083 40 R HA -0.302 3.984 4.340 -0.090 0.000 0.237 40 R C 1.759 177.979 176.300 -0.134 0.000 1.137 40 R CA 3.033 59.086 56.100 -0.078 0.000 0.951 40 R CB -0.081 30.173 30.300 -0.077 0.000 0.851 40 R HN 0.496 8.763 8.270 -0.006 0.000 0.434 41 E N -1.579 118.551 120.200 -0.116 0.000 2.065 41 E HA -0.348 3.909 4.350 -0.155 0.000 0.201 41 E C 2.134 178.593 176.600 -0.236 0.000 1.016 41 E CA 3.351 59.654 56.400 -0.162 0.000 0.818 41 E CB -0.671 28.942 29.700 -0.145 0.000 0.749 41 E HN 0.311 8.621 8.360 -0.082 0.000 0.453 42 C N -1.761 117.409 119.300 -0.217 0.000 2.398 42 C HA -0.291 3.785 4.460 -0.640 0.000 0.276 42 C C 2.179 177.088 174.990 -0.135 0.000 1.222 42 C CA 3.564 62.457 59.018 -0.208 0.000 1.746 42 C CB -1.646 26.176 27.740 0.137 0.000 2.039 42 C HN 0.047 8.198 8.230 -0.132 0.000 0.470 43 Q N -1.458 118.087 119.800 -0.426 0.000 2.443 43 Q HA -0.340 2.449 4.340 -2.584 0.000 0.213 43 Q C 0.794 176.528 176.000 -0.443 0.000 0.982 43 Q CA 2.676 57.767 55.803 -1.186 0.000 0.894 43 Q CB -0.302 27.804 28.738 -1.053 0.000 0.947 43 Q HN -0.416 7.704 8.270 -0.250 0.000 0.480 44 V N -3.424 116.344 119.914 -0.243 0.000 2.949 44 V HA -0.292 3.732 4.120 -0.160 0.000 0.245 44 V C 1.437 177.548 176.094 0.028 0.000 1.086 44 V CA 1.781 64.001 62.300 -0.133 0.000 1.097 44 V CB 0.205 31.919 31.823 -0.181 0.000 0.762 44 V HN -0.165 7.653 8.190 -0.253 0.220 0.470 45 K N -0.655 119.735 120.400 -0.018 0.000 2.031 45 K HA -0.295 4.076 4.320 0.085 0.000 0.205 45 K C 2.019 178.807 176.600 0.313 0.000 1.049 45 K CA 3.341 59.677 56.287 0.082 0.000 0.939 45 K CB -0.119 32.265 32.500 -0.194 0.000 0.717 45 K HN -0.293 7.771 8.250 -0.137 0.104 0.438 46 H N -0.079 119.177 119.070 0.311 0.000 2.546 46 H HA -0.196 4.565 4.556 0.341 0.000 0.277 46 H C 1.377 176.908 175.328 0.339 0.000 1.004 46 H CA 1.831 58.102 56.048 0.370 0.000 1.231 46 H CB 0.454 30.510 29.762 0.490 0.000 1.382 46 H HN -0.313 8.214 8.280 0.410 0.000 0.580 47 W N 1.173 122.495 121.300 0.036 0.000 2.283 47 W HA -0.541 4.170 4.660 0.085 0.000 0.335 47 W C 1.337 177.815 176.519 -0.069 0.000 1.313 47 W CA 3.726 61.070 57.345 -0.002 0.000 1.263 47 W CB -0.444 29.003 29.460 -0.021 0.000 1.141 47 W HN 0.207 8.456 8.180 0.395 0.168 0.468 48 E N -2.158 118.022 120.200 -0.034 0.000 2.164 48 E HA -0.438 3.789 4.350 -0.206 0.000 0.206 48 E C 1.394 177.824 176.600 -0.283 0.000 1.032 48 E CA 2.916 59.221 56.400 -0.158 0.000 0.832 48 E CB -0.462 29.231 29.700 -0.012 0.000 0.742 48 E HN 0.200 8.678 8.360 0.196 0.000 0.460 49 K N -5.234 114.960 120.400 -0.344 0.000 2.166 49 K HA -0.031 4.152 4.320 -0.229 0.000 0.201 49 K C 1.934 178.276 176.600 -0.430 0.000 1.052 49 K CA 1.853 57.910 56.287 -0.384 0.000 0.969 49 K CB 0.231 32.502 32.500 -0.382 0.000 0.761 49 K HN -0.156 7.765 8.250 -0.335 0.128 0.459 50 H N 0.512 119.168 119.070 -0.690 0.000 2.268 50 H HA -0.173 4.307 4.556 -0.127 0.000 0.304 50 H C 2.156 177.167 175.328 -0.528 0.000 1.064 50 H CA 3.121 58.969 56.048 -0.333 0.000 1.316 50 H CB 0.220 30.022 29.762 0.067 0.000 1.386 50 H HN 0.213 7.900 8.280 -0.651 0.202 0.496 51 G N -1.554 106.487 108.800 -1.265 0.000 2.626 51 G HA2 -0.421 2.395 3.960 -1.907 0.000 0.224 51 G HA3 -0.421 2.138 3.960 -2.336 0.000 0.224 51 G C 0.697 175.107 174.900 -0.816 0.000 1.095 51 G CA 1.868 45.934 45.100 -1.724 0.000 0.738 51 G HN 0.204 7.632 8.290 -1.244 0.115 0.600 52 K N -1.097 118.959 120.400 -0.573 0.000 2.020 52 K HA -0.267 3.877 4.320 -0.294 0.000 0.212 52 K C 2.135 178.574 176.600 -0.268 0.000 1.050 52 K CA 2.452 58.540 56.287 -0.331 0.000 0.929 52 K CB -0.062 32.300 32.500 -0.229 0.000 0.714 52 K HN -0.418 7.426 8.250 -0.590 0.051 0.443 53 T N -5.508 108.879 114.554 -0.279 0.000 3.023 53 T HA 0.068 4.327 4.350 -0.151 0.000 0.253 53 T C -0.314 174.232 174.700 -0.256 0.000 1.038 53 T CA -0.601 61.381 62.100 -0.196 0.000 0.962 53 T CB 1.109 69.917 68.868 -0.100 0.000 1.018 53 T HN 0.026 8.072 8.240 -0.323 0.000 0.521 54 C N 3.264 122.275 119.300 -0.482 0.000 2.812 54 C HA -0.275 3.884 4.460 -0.502 0.000 0.395 54 C C 0.448 175.333 174.990 -0.174 0.000 1.256 54 C CA 2.429 61.160 59.018 -0.478 0.000 1.962 54 C CB -0.358 27.002 27.740 -0.634 0.000 2.701 54 C HN -0.170 7.447 8.230 -0.615 0.244 0.702 55 S N 0.793 116.463 115.700 -0.050 0.000 3.698 55 S HA -0.362 4.125 4.470 0.028 0.000 0.338 55 S C 0.600 175.189 174.600 -0.019 0.000 1.089 55 S CA 0.948 59.147 58.200 -0.002 0.000 0.991 55 S CB -0.249 62.958 63.200 0.012 0.000 0.909 55 S HN 0.399 8.701 8.310 -0.013 0.000 0.485 56 G N 1.764 110.552 108.800 -0.020 0.000 2.645 56 G HA2 -0.102 3.842 3.960 -0.027 0.000 0.179 56 G HA3 -0.102 3.854 3.960 -0.007 0.000 0.179 56 G C -1.932 172.965 174.900 -0.004 0.000 1.515 56 G CA 0.281 45.372 45.100 -0.015 0.000 0.852 56 G HN 0.025 8.295 8.290 -0.017 0.010 0.481 57 P HA 0.025 4.447 4.420 0.003 0.000 0.259 57 P C -0.980 176.323 177.300 0.006 0.000 1.635 57 P CA -0.619 62.484 63.100 0.005 0.000 1.199 57 P CB -1.439 30.266 31.700 0.008 0.000 1.850 58 S N 4.308 120.011 115.700 0.005 0.000 2.643 58 S HA -0.208 4.268 4.470 0.009 0.000 0.310 58 S C -0.224 174.379 174.600 0.006 0.000 1.253 58 S CA 1.192 59.396 58.200 0.006 0.000 1.047 58 S CB 0.371 63.574 63.200 0.005 0.000 0.767 58 S HN -0.122 8.163 8.310 0.002 0.026 0.498 59 S N 3.322 119.026 115.700 0.007 0.000 2.580 59 S HA 0.020 4.493 4.470 0.005 0.000 0.281 59 S C 0.374 174.976 174.600 0.005 0.000 1.129 59 S CA -0.025 58.178 58.200 0.005 0.000 0.862 59 S CB 1.053 64.256 63.200 0.005 0.000 1.090 59 S HN -0.056 8.259 8.310 0.009 0.000 0.451 60 G N 0.000 108.802 108.800 0.003 0.000 5.446 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 60 G CA 0.000 45.101 45.100 0.002 0.000 0.502 60 G HN 0.000 8.292 8.290 0.003 0.000 0.925