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 1j7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWMSTVGGNS GGAPcVFPFT FLGNKYEScT SAGRSDGKMW cATTANYDDD DATA SEQUENCE RKWGFcPDQG 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 S HA 0.000 4.600 4.470 0.217 0.000 0.327 1 S C 0.000 174.793 174.600 0.321 0.000 1.055 1 S CA 0.000 58.348 58.200 0.246 0.000 1.107 1 S CB 0.000 63.355 63.200 0.259 0.000 0.593 2 W N 2.218 123.555 121.300 0.062 0.000 4.706 2 W HA -0.197 4.483 4.660 0.034 0.000 0.366 2 W C -1.911 174.632 176.519 0.040 0.000 1.382 2 W CA 0.483 57.853 57.345 0.042 0.000 0.832 2 W CB -1.541 27.940 29.460 0.035 0.000 2.504 2 W HN -0.172 8.146 8.180 0.229 0.000 1.403 3 M N 0.886 120.603 119.600 0.196 0.000 2.259 3 M HA 0.161 4.752 4.480 0.186 0.000 0.304 3 M C -1.083 175.257 176.300 0.067 0.000 1.019 3 M CA -0.558 54.834 55.300 0.153 0.000 0.922 3 M CB 3.058 35.755 32.600 0.161 0.000 1.600 3 M HN -0.614 7.755 8.290 0.149 0.010 0.433 4 S N 4.897 120.624 115.700 0.046 0.000 2.617 4 S HA 0.164 4.616 4.470 -0.030 0.000 0.269 4 S C -0.670 173.933 174.600 0.005 0.000 1.292 4 S CA -0.455 57.744 58.200 -0.002 0.000 1.010 4 S CB 0.705 63.898 63.200 -0.013 0.000 0.944 4 S HN 0.407 8.761 8.310 0.074 0.000 0.536 5 T N -2.964 111.570 114.554 -0.033 0.000 2.902 5 T HA 0.072 4.432 4.350 0.017 0.000 0.280 5 T C -0.756 173.906 174.700 -0.064 0.000 0.992 5 T CA -1.674 60.405 62.100 -0.035 0.000 1.015 5 T CB 1.663 70.481 68.868 -0.083 0.000 1.044 5 T HN -0.286 7.884 8.240 -0.058 0.036 0.520 6 V N -1.222 118.661 119.914 -0.052 0.000 3.074 6 V HA 0.371 4.414 4.120 -0.128 0.000 0.314 6 V C -0.462 175.435 176.094 -0.328 0.000 1.117 6 V CA -2.740 59.505 62.300 -0.091 0.000 1.014 6 V CB 2.210 34.066 31.823 0.056 0.000 1.057 6 V HN -0.127 8.068 8.190 0.008 0.000 0.438 7 G N 2.061 110.519 108.800 -0.570 0.000 2.564 7 G HA2 -0.414 2.840 3.960 -1.177 0.000 0.273 7 G HA3 -0.414 1.805 3.960 -2.901 0.000 0.273 7 G C -0.226 173.904 174.900 -1.284 0.000 1.242 7 G CA -0.082 44.162 45.100 -1.427 0.000 0.951 7 G HN 0.264 8.346 8.290 -0.348 0.000 0.564 8 G N 0.017 107.628 108.800 -1.983 0.000 2.602 8 G HA2 -0.312 0.981 3.960 -4.445 0.000 0.306 8 G HA3 -0.312 2.723 3.960 -1.832 -0.175 0.306 8 G C -1.015 173.134 174.900 -1.250 0.000 1.301 8 G CA 0.755 44.460 45.100 -2.324 0.000 0.974 8 G HN 0.098 6.800 8.290 -2.647 0.000 0.547 9 N N -0.343 117.831 118.700 -0.876 0.000 2.127 9 N HA 0.107 4.611 4.740 -0.394 0.000 0.229 9 N C 0.479 175.816 175.510 -0.288 0.000 1.374 9 N CA 0.036 52.823 53.050 -0.437 0.000 0.763 9 N CB 1.343 39.675 38.487 -0.259 0.000 1.269 9 N HN 0.051 7.882 8.380 -0.915 0.000 0.516 10 S N 1.480 116.998 115.700 -0.302 0.000 2.395 10 S HA -0.002 4.378 4.470 -0.150 0.000 0.225 10 S C 1.251 175.754 174.600 -0.162 0.000 1.027 10 S CA 1.760 59.846 58.200 -0.190 0.000 0.965 10 S CB 0.496 63.595 63.200 -0.168 0.000 0.812 10 S HN -0.503 7.563 8.310 -0.408 0.000 0.482 11 G N -0.405 108.284 108.800 -0.186 0.000 2.134 11 G HA2 -0.299 3.568 3.960 -0.155 0.000 0.209 11 G HA3 -0.299 3.587 3.960 -0.122 0.000 0.209 11 G C -0.141 174.686 174.900 -0.121 0.000 0.993 11 G CA -0.254 44.759 45.100 -0.145 0.000 0.669 11 G HN -0.090 8.056 8.290 -0.239 0.000 0.519 12 G N -1.366 107.357 108.800 -0.129 0.000 2.455 12 G HA2 -0.355 3.816 3.960 -0.092 0.000 0.169 12 G HA3 -0.355 3.555 3.960 -0.083 0.000 0.169 12 G C -1.129 173.716 174.900 -0.091 0.000 1.074 12 G CA -0.321 44.721 45.100 -0.097 0.000 0.796 12 G HN -0.469 7.689 8.290 -0.159 0.037 0.489 13 A N 0.392 123.151 122.820 -0.101 0.000 2.312 13 A HA 0.420 4.682 4.320 -0.096 0.000 0.326 13 A C -2.784 174.748 177.584 -0.087 0.000 1.172 13 A CA -2.905 49.075 52.037 -0.095 0.000 0.821 13 A CB 0.676 19.619 19.000 -0.095 0.000 1.166 13 A HN -0.428 7.652 8.150 -0.117 0.000 0.493 14 P HA 0.224 4.941 4.420 -0.038 -0.320 0.265 14 P C -0.102 177.138 177.300 -0.099 0.000 1.193 14 P CA -0.893 62.166 63.100 -0.068 0.000 0.765 14 P CB 0.190 31.845 31.700 -0.074 0.000 0.823 15 c N 4.167 122.695 118.600 -0.119 0.000 2.648 15 c HA -0.040 4.487 4.570 -0.341 -0.162 0.415 15 c C 0.416 174.259 174.090 -0.412 0.000 1.366 15 c CA 0.833 56.958 56.329 -0.341 0.000 1.756 15 c CB -1.598 40.647 42.510 -0.441 0.000 2.549 15 c HN 0.242 8.448 8.230 -0.040 0.000 0.597 16 V N 5.579 125.254 119.914 -0.398 0.000 2.348 16 V HA 0.093 4.161 4.120 -0.085 0.000 0.270 16 V C -0.965 175.020 176.094 -0.181 0.000 1.037 16 V CA -0.173 62.015 62.300 -0.186 0.000 0.872 16 V CB 0.211 32.010 31.823 -0.040 0.000 1.002 16 V HN 0.200 8.156 8.190 -0.390 0.000 0.464 17 F N 7.934 128.009 119.950 0.208 0.000 2.469 17 F HA 0.442 5.259 4.527 0.329 -0.092 0.332 17 F C -1.123 174.762 175.800 0.142 0.000 1.103 17 F CA -3.526 54.609 58.000 0.224 0.000 0.979 17 F CB 1.313 40.421 39.000 0.180 0.000 1.137 17 F HN -0.105 8.310 8.300 0.191 0.000 0.463 18 P HA 0.377 5.274 4.420 0.516 -0.167 0.286 18 P C -1.859 175.616 177.300 0.292 0.000 1.269 18 P CA -0.724 62.570 63.100 0.324 0.000 0.787 18 P CB 0.671 32.462 31.700 0.151 0.000 0.920 19 F N 1.515 121.609 119.950 0.239 0.000 2.420 19 F HA 0.700 5.573 4.527 0.161 -0.248 0.342 19 F C -0.687 175.308 175.800 0.325 0.000 1.113 19 F CA -3.088 55.024 58.000 0.186 0.000 1.059 19 F CB 1.736 40.768 39.000 0.053 0.000 1.128 19 F HN 0.538 9.005 8.300 0.278 0.000 0.475 20 T N 7.337 122.113 114.554 0.370 0.000 2.744 20 T HA 0.664 5.392 4.350 0.330 -0.180 0.291 20 T C -1.590 173.431 174.700 0.535 0.000 0.957 20 T CA 0.520 62.834 62.100 0.355 0.000 1.002 20 T CB 0.920 69.924 68.868 0.227 0.000 0.919 20 T HN 0.383 8.855 8.240 0.387 0.000 0.468 21 F N 8.611 128.802 119.950 0.400 0.000 2.482 21 F HA 0.314 5.024 4.527 0.305 0.000 0.331 21 F C -0.734 175.244 175.800 0.297 0.000 1.115 21 F CA -1.559 56.599 58.000 0.265 0.000 0.955 21 F CB 3.480 42.372 39.000 -0.180 0.000 1.136 21 F HN 0.756 9.593 8.300 0.895 0.000 0.452 22 L N 6.579 127.624 121.223 -0.297 0.000 3.905 22 L HA -0.384 3.856 4.340 -0.263 -0.058 0.437 22 L C 0.012 176.864 176.870 -0.030 0.000 1.152 22 L CA 1.048 55.720 54.840 -0.280 0.000 0.935 22 L CB -2.627 39.116 42.059 -0.527 0.000 1.841 22 L HN 0.699 8.828 8.230 -0.412 -0.147 0.998 23 G N -5.220 103.612 108.800 0.053 0.000 2.238 23 G HA2 -0.360 3.625 3.960 0.042 0.000 0.217 23 G HA3 -0.360 3.612 3.960 0.019 0.000 0.217 23 G C -0.598 174.328 174.900 0.044 0.000 0.996 23 G CA -0.457 44.670 45.100 0.045 0.000 0.632 23 G HN 0.088 8.490 8.290 0.091 -0.057 0.503 24 N N 2.069 120.820 118.700 0.084 0.000 2.370 24 N HA 0.224 4.893 4.740 -0.118 0.000 0.303 24 N C -1.361 174.055 175.510 -0.156 0.000 1.103 24 N CA -0.767 52.213 53.050 -0.116 0.000 0.848 24 N CB 2.435 40.716 38.487 -0.344 0.000 1.235 24 N HN 0.170 8.520 8.380 0.221 0.163 0.496 25 K N 1.685 121.937 120.400 -0.247 0.000 2.276 25 K HA 0.055 4.358 4.320 -0.028 0.000 0.285 25 K C -0.708 175.641 176.600 -0.418 0.000 1.062 25 K CA 0.171 56.349 56.287 -0.180 0.000 0.918 25 K CB 0.334 32.774 32.500 -0.100 0.000 1.055 25 K HN 0.383 8.490 8.250 -0.238 0.000 0.477 26 Y N 5.214 125.240 120.300 -0.456 0.000 2.342 26 Y HA 0.100 4.431 4.550 -0.365 0.000 0.338 26 Y C -0.247 175.503 175.900 -0.251 0.000 0.965 26 Y CA -0.655 57.088 58.100 -0.595 0.000 1.159 26 Y CB 0.552 38.164 38.460 -1.413 0.000 1.157 26 Y HN 1.064 9.102 8.280 -0.173 0.138 0.486 27 E N 5.035 125.211 120.200 -0.041 0.000 2.400 27 E HA -0.069 4.359 4.350 0.130 0.000 0.195 27 E C -1.007 175.337 176.600 -0.426 0.000 1.012 27 E CA 1.202 57.569 56.400 -0.055 0.000 0.875 27 E CB 0.701 30.340 29.700 -0.102 0.000 0.859 27 E HN 0.789 9.070 8.360 -0.131 0.000 0.498 28 S N -2.881 112.668 115.700 -0.251 0.000 2.810 28 S HA 0.208 4.171 4.470 -0.845 0.000 0.315 28 S C -0.489 174.216 174.600 0.175 0.000 1.138 28 S CA -1.815 56.189 58.200 -0.326 0.000 0.889 28 S CB 3.570 66.662 63.200 -0.178 0.000 1.236 28 S HN -0.818 7.407 8.310 -0.070 0.043 0.548 29 c N 0.027 118.731 118.600 0.174 0.000 2.705 29 c HA 0.128 5.014 4.570 0.434 -0.056 0.365 29 c C 0.332 174.462 174.090 0.067 0.000 1.353 29 c CA 0.507 56.973 56.329 0.229 0.000 2.339 29 c CB -0.652 41.934 42.510 0.127 0.000 2.576 29 c HN 0.413 8.664 8.230 0.034 0.000 0.716 30 T N -0.419 114.032 114.554 -0.172 0.000 2.841 30 T HA 0.293 4.612 4.350 -0.051 0.000 0.296 30 T C -1.039 173.460 174.700 -0.335 0.000 1.166 30 T CA -0.825 61.118 62.100 -0.262 0.000 1.007 30 T CB 1.799 70.360 68.868 -0.511 0.000 1.253 30 T HN 0.705 8.747 8.240 -0.330 0.000 0.511 31 S N 1.534 117.175 115.700 -0.098 0.000 2.749 31 S HA 0.466 5.053 4.470 0.194 0.000 0.246 31 S C -0.534 174.180 174.600 0.189 0.000 1.023 31 S CA -1.080 57.172 58.200 0.085 0.000 1.012 31 S CB 0.598 63.836 63.200 0.064 0.000 0.942 31 S HN 0.295 8.584 8.310 -0.034 0.000 0.531 32 A N 1.794 124.695 122.820 0.135 0.000 2.511 32 A HA 0.033 4.514 4.320 0.268 0.000 0.242 32 A C 0.887 178.687 177.584 0.359 0.000 1.069 32 A CA 1.580 53.771 52.037 0.257 0.000 0.763 32 A CB 0.211 19.336 19.000 0.208 0.000 1.001 32 A HN -0.506 7.483 8.150 -0.125 0.087 0.498 33 G N 1.448 110.460 108.800 0.354 0.000 2.184 33 G HA2 -0.429 3.650 3.960 0.198 0.000 0.264 33 G HA3 -0.429 3.659 3.960 0.214 0.000 0.264 33 G C -0.420 174.491 174.900 0.018 0.000 0.975 33 G CA 0.795 46.017 45.100 0.202 0.000 0.642 33 G HN 0.452 8.944 8.290 0.336 0.000 0.536 34 R N -0.552 119.988 120.500 0.066 0.000 2.562 34 R HA 0.257 4.588 4.340 -0.015 0.000 0.298 34 R C -1.561 174.770 176.300 0.051 0.000 0.961 34 R CA -0.856 55.262 56.100 0.030 0.000 0.881 34 R CB 1.854 32.187 30.300 0.056 0.000 1.159 34 R HN -0.499 7.768 8.270 0.149 0.092 0.450 35 S N 0.331 116.052 115.700 0.035 0.000 2.754 35 S HA 0.172 4.666 4.470 0.039 0.000 0.247 35 S C -0.257 174.360 174.600 0.027 0.000 1.031 35 S CA 0.194 58.415 58.200 0.034 0.000 1.014 35 S CB 0.633 63.850 63.200 0.030 0.000 0.918 35 S HN 0.301 8.627 8.310 0.026 0.000 0.519 36 D N 0.613 121.029 120.400 0.025 0.000 2.844 36 D HA 0.120 4.772 4.640 0.020 0.000 0.271 36 D C 1.101 177.405 176.300 0.006 0.000 1.386 36 D CA -0.166 53.845 54.000 0.018 0.000 1.053 36 D CB 0.196 41.009 40.800 0.022 0.000 1.107 36 D HN -0.367 7.948 8.370 0.028 0.073 0.395 37 G N -3.178 105.615 108.800 -0.012 0.000 4.180 37 G HA2 -0.123 3.833 3.960 -0.006 0.000 0.166 37 G HA3 -0.123 3.824 3.960 -0.021 0.000 0.166 37 G C -0.772 174.090 174.900 -0.064 0.000 0.816 37 G CA -0.031 45.056 45.100 -0.023 0.000 0.880 37 G HN -0.408 7.870 8.290 -0.020 0.000 0.399 38 K N 2.558 122.872 120.400 -0.143 0.000 2.419 38 K HA -0.152 4.013 4.320 -0.258 0.000 0.282 38 K C -0.420 176.038 176.600 -0.236 0.000 1.056 38 K CA 0.070 56.160 56.287 -0.328 0.000 1.035 38 K CB -0.595 31.456 32.500 -0.749 0.000 0.921 38 K HN -0.430 7.902 8.250 -0.123 -0.156 0.472 39 M N 3.255 122.777 119.600 -0.129 0.000 2.274 39 M HA 0.050 4.672 4.480 0.103 -0.080 0.344 39 M C -0.277 176.107 176.300 0.141 0.000 1.161 39 M CA 0.402 55.714 55.300 0.021 0.000 1.126 39 M CB 1.689 34.287 32.600 -0.003 0.000 1.522 39 M HN 0.069 8.278 8.290 -0.135 0.000 0.461 40 W N -1.107 120.222 121.300 0.047 0.000 3.505 40 W HA 0.505 5.329 4.660 0.237 -0.022 0.338 40 W C -3.243 173.322 176.519 0.078 0.000 1.159 40 W CA -1.875 55.584 57.345 0.190 0.000 0.981 40 W CB 1.724 31.481 29.460 0.495 0.000 1.575 40 W HN 1.169 9.196 8.180 -0.074 0.108 0.608 41 c N -7.752 110.873 118.600 0.042 0.000 3.171 41 c HA 0.518 4.412 4.570 -1.127 0.000 0.336 41 c C -2.129 171.586 174.090 -0.626 0.000 1.198 41 c CA -1.928 54.029 56.329 -0.621 0.000 1.319 41 c CB 3.171 45.522 42.510 -0.264 0.000 1.682 41 c HN 0.867 9.346 8.230 0.591 0.106 0.497 42 A N 0.516 122.334 122.820 -1.670 0.000 2.340 42 A HA 0.348 4.908 4.320 0.241 -0.095 0.268 42 A C 0.457 177.831 177.584 -0.349 0.000 1.100 42 A CA -0.892 50.842 52.037 -0.505 0.000 0.803 42 A CB 1.583 20.459 19.000 -0.207 0.000 1.043 42 A HN 0.422 6.231 8.150 -3.902 0.000 0.488 43 T N -3.340 111.178 114.554 -0.060 0.000 3.145 43 T HA 0.265 4.653 4.350 -0.165 -0.137 0.255 43 T C -0.075 174.598 174.700 -0.046 0.000 1.039 43 T CA -0.523 61.523 62.100 -0.091 0.000 0.928 43 T CB 0.268 69.097 68.868 -0.064 0.000 1.029 43 T HN 0.554 8.856 8.240 0.103 0.000 0.554 44 T N -2.663 111.897 114.554 0.010 0.000 2.903 44 T HA 0.231 4.593 4.350 0.019 0.000 0.299 44 T C -0.945 173.828 174.700 0.123 0.000 1.093 44 T CA -2.404 59.725 62.100 0.048 0.000 1.002 44 T CB 3.307 72.198 68.868 0.039 0.000 1.127 44 T HN -0.950 7.223 8.240 0.036 0.089 0.488 45 A N 0.469 123.358 122.820 0.114 0.000 1.883 45 A HA -0.245 4.181 4.320 0.178 0.000 0.217 45 A C -0.969 176.749 177.584 0.223 0.000 1.186 45 A CA 2.378 54.510 52.037 0.158 0.000 0.624 45 A CB 0.124 19.191 19.000 0.112 0.000 0.822 45 A HN 0.397 8.593 8.150 0.077 0.000 0.444 46 N N -3.983 114.832 118.700 0.191 0.000 2.511 46 N HA 0.100 5.007 4.740 0.278 0.000 0.249 46 N C -0.806 174.861 175.510 0.261 0.000 0.971 46 N CA -1.114 52.070 53.050 0.225 0.000 0.938 46 N CB 1.285 39.859 38.487 0.146 0.000 1.131 46 N HN -0.515 7.950 8.380 0.140 0.000 0.505 47 Y N 7.982 128.451 120.300 0.282 0.000 2.263 47 Y HA -0.092 4.611 4.550 0.256 0.000 0.292 47 Y C 1.688 177.728 175.900 0.234 0.000 1.130 47 Y CA 3.056 61.348 58.100 0.320 0.000 1.179 47 Y CB 0.744 39.545 38.460 0.568 0.000 0.998 47 Y HN 0.039 8.660 8.280 0.569 0.000 0.532 48 D N -0.744 119.881 120.400 0.375 0.000 2.203 48 D HA -0.354 4.417 4.640 0.218 0.000 0.199 48 D C 1.182 177.532 176.300 0.084 0.000 0.997 48 D CA 2.895 57.013 54.000 0.197 0.000 0.863 48 D CB -0.548 40.330 40.800 0.129 0.000 0.928 48 D HN -0.516 8.116 8.370 0.405 -0.018 0.458 49 D N -1.793 118.643 120.400 0.060 0.000 2.355 49 D HA 0.032 4.679 4.640 0.012 0.000 0.233 49 D C 1.190 177.465 176.300 -0.042 0.000 0.997 49 D CA 1.871 55.878 54.000 0.013 0.000 0.920 49 D CB 0.694 41.509 40.800 0.025 0.000 1.063 49 D HN -0.432 8.193 8.370 0.098 -0.197 0.465 50 D N -2.420 117.941 120.400 -0.065 0.000 2.178 50 D HA -0.130 4.463 4.640 -0.078 0.000 0.202 50 D C 0.408 176.565 176.300 -0.240 0.000 0.974 50 D CA 1.314 55.246 54.000 -0.114 0.000 0.841 50 D CB 0.946 41.697 40.800 -0.082 0.000 0.953 50 D HN -0.652 7.704 8.370 -0.024 0.000 0.478 51 R N -4.875 115.320 120.500 -0.509 0.000 3.333 51 R HA -0.465 2.504 4.340 -2.386 -0.061 0.256 51 R C -1.576 174.344 176.300 -0.634 0.000 1.010 51 R CA 0.962 56.473 56.100 -0.981 0.000 0.680 51 R CB -3.258 26.827 30.300 -0.358 0.000 1.102 51 R HN -0.062 7.832 8.270 -0.443 0.110 0.440 52 K N -0.555 119.556 120.400 -0.481 0.000 2.339 52 K HA 0.167 4.522 4.320 0.059 0.000 0.264 52 K C -1.119 175.644 176.600 0.271 0.000 0.986 52 K CA -0.672 55.591 56.287 -0.040 0.000 0.866 52 K CB 1.348 33.812 32.500 -0.061 0.000 1.103 52 K HN -0.591 7.304 8.250 -0.580 0.007 0.441 53 W N 1.678 123.036 121.300 0.096 0.000 3.017 53 W HA 0.705 5.642 4.660 0.293 -0.101 0.341 53 W C -2.326 174.211 176.519 0.031 0.000 1.180 53 W CA -3.011 54.459 57.345 0.209 0.000 1.097 53 W CB 2.970 32.508 29.460 0.130 0.000 1.468 53 W HN 0.320 8.736 8.180 0.394 0.000 0.584 54 G N -3.644 105.201 108.800 0.075 0.000 2.733 54 G HA2 0.429 4.035 3.960 -0.737 0.000 0.297 54 G HA3 0.429 4.279 3.960 -0.184 0.000 0.297 54 G C -2.484 172.561 174.900 0.241 0.000 1.452 54 G CA 0.126 45.097 45.100 -0.214 0.000 0.940 54 G HN 0.143 8.786 8.290 0.588 0.000 0.547 55 F N 1.248 121.194 119.950 -0.006 0.000 2.586 55 F HA -0.014 4.825 4.527 0.370 -0.090 0.344 55 F C 0.955 176.829 175.800 0.123 0.000 1.188 55 F CA -1.746 56.348 58.000 0.157 0.000 1.359 55 F CB 0.318 39.358 39.000 0.066 0.000 1.129 55 F HN 0.731 8.795 8.300 -0.245 0.089 0.609 56 c N 3.775 122.563 118.600 0.313 0.000 2.662 56 c HA 0.033 4.720 4.570 0.195 0.000 0.420 56 c C -1.031 173.155 174.090 0.160 0.000 1.314 56 c CA -1.483 54.962 56.329 0.193 0.000 1.963 56 c CB -0.305 42.285 42.510 0.133 0.000 2.686 56 c HN 0.213 8.498 8.230 0.297 0.123 0.609 57 P HA -0.058 4.427 4.420 0.107 0.000 0.339 57 P C -1.348 176.005 177.300 0.088 0.000 1.376 57 P CA -0.495 62.671 63.100 0.111 0.000 0.797 57 P CB 0.931 32.698 31.700 0.113 0.000 1.872 58 D N -1.878 118.566 120.400 0.074 0.000 2.412 58 D HA -0.169 4.502 4.640 0.051 0.000 0.257 58 D C -0.051 176.278 176.300 0.048 0.000 1.217 58 D CA 1.265 55.298 54.000 0.055 0.000 0.897 58 D CB -0.560 40.269 40.800 0.047 0.000 1.132 58 D HN 0.067 8.483 8.370 0.078 0.000 0.493 59 Q N 3.968 123.791 119.800 0.038 0.000 2.217 59 Q HA 0.120 4.478 4.340 0.030 0.000 0.226 59 Q C 0.308 176.318 176.000 0.018 0.000 0.875 59 Q CA -0.481 55.339 55.803 0.028 0.000 0.974 59 Q CB -0.019 28.733 28.738 0.024 0.000 1.079 59 Q HN 0.277 8.569 8.270 0.037 0.000 0.463 60 G N 0.000 108.811 108.800 0.019 0.000 5.446 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 60 G CA 0.000 45.108 45.100 0.013 0.000 0.502 60 G HN 0.000 8.490 8.290 0.024 -0.186 0.925