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 2dhy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRPA RQVRRLEFNQ AMDDFKTMFP NMDYDIIECV LRANSGAVDA DATA SEQUENCE TIDQLLQMNL ESGPSSG 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 0.001 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 0.001 0.000 0.502 2 S N 2.013 117.713 115.700 0.001 0.000 3.394 2 S HA -0.060 4.411 4.470 0.001 0.000 0.490 2 S C -1.601 172.999 174.600 0.001 0.000 0.702 2 S CA 0.172 58.372 58.200 0.001 0.000 1.358 2 S CB 0.352 63.553 63.200 0.001 0.000 1.128 2 S HN -0.188 8.123 8.310 0.001 0.000 0.775 3 S N 3.230 118.931 115.700 0.001 0.000 2.548 3 S HA 0.189 4.660 4.470 0.001 0.000 0.276 3 S C 0.588 175.188 174.600 0.001 0.000 1.129 3 S CA -0.428 57.772 58.200 0.001 0.000 0.931 3 S CB 1.908 65.109 63.200 0.001 0.000 1.068 3 S HN -0.173 8.138 8.310 0.001 0.000 0.480 4 G N 6.073 114.873 108.800 0.001 0.000 3.909 4 G HA2 -0.351 3.610 3.960 0.000 0.000 0.218 4 G HA3 -0.351 3.610 3.960 0.000 0.000 0.218 4 G C 0.046 174.946 174.900 0.001 0.000 1.404 4 G CA 0.174 45.274 45.100 0.000 0.000 0.905 4 G HN 0.412 8.702 8.290 0.001 0.000 0.589 5 S N 3.745 119.446 115.700 0.001 0.000 2.509 5 S HA -0.089 4.381 4.470 0.001 0.000 0.287 5 S C -0.652 173.949 174.600 0.001 0.000 1.248 5 S CA 0.937 59.138 58.200 0.001 0.000 1.089 5 S CB 0.440 63.640 63.200 0.001 0.000 0.900 5 S HN -0.146 8.106 8.310 0.001 0.058 0.496 6 S N 6.216 121.917 115.700 0.001 0.000 2.279 6 S HA 0.208 4.679 4.470 0.001 0.000 0.176 6 S C -0.094 174.506 174.600 0.001 0.000 1.554 6 S CA -0.040 58.160 58.200 0.001 0.000 1.242 6 S CB 0.384 63.585 63.200 0.001 0.000 1.163 6 S HN 0.215 8.526 8.310 0.001 0.000 0.449 7 G N 2.405 111.206 108.800 0.001 0.000 2.552 7 G HA2 0.269 4.230 3.960 0.001 0.000 0.324 7 G HA3 0.269 4.230 3.960 0.001 0.000 0.324 7 G C -1.193 173.708 174.900 0.001 0.000 1.217 7 G CA -0.442 44.658 45.100 0.001 0.000 0.989 7 G HN -0.043 8.248 8.290 0.001 0.000 0.490 8 R N 0.043 120.544 120.500 0.001 0.000 2.500 8 R HA 0.259 4.600 4.340 0.001 0.000 0.277 8 R C -1.982 174.319 176.300 0.002 0.000 1.026 8 R CA -1.376 54.725 56.100 0.001 0.000 1.058 8 R CB 0.228 30.529 30.300 0.002 0.000 1.078 8 R HN 0.148 8.418 8.270 0.001 0.000 0.509 9 P HA 0.110 4.531 4.420 0.002 0.000 0.280 9 P C -1.451 175.850 177.300 0.002 0.000 1.244 9 P CA -0.272 62.829 63.100 0.002 0.000 0.784 9 P CB 0.276 31.977 31.700 0.002 0.000 0.913 10 A N 3.514 126.336 122.820 0.002 0.000 2.605 10 A HA 0.268 4.590 4.320 0.003 0.000 0.293 10 A C -0.662 176.923 177.584 0.003 0.000 1.216 10 A CA -0.372 51.666 52.037 0.002 0.000 0.742 10 A CB 0.936 19.937 19.000 0.002 0.000 1.170 10 A HN 0.057 8.208 8.150 0.002 0.000 0.443 11 R N 2.890 123.392 120.500 0.003 0.000 2.637 11 R HA 0.058 4.400 4.340 0.003 0.000 0.269 11 R C -0.553 175.749 176.300 0.004 0.000 1.089 11 R CA -0.230 55.872 56.100 0.004 0.000 1.177 11 R CB 0.684 30.987 30.300 0.004 0.000 1.091 11 R HN 0.197 8.469 8.270 0.003 0.000 0.540 12 Q N 1.394 121.196 119.800 0.004 0.000 2.490 12 Q HA 0.196 4.539 4.340 0.004 0.000 0.255 12 Q C -1.612 174.391 176.000 0.006 0.000 0.997 12 Q CA -0.056 55.750 55.803 0.004 0.000 0.709 12 Q CB 0.959 29.699 28.738 0.003 0.000 1.255 12 Q HN 0.363 8.635 8.270 0.004 0.000 0.486 13 V N 3.974 123.892 119.914 0.007 0.000 3.261 13 V HA 0.219 4.344 4.120 0.009 0.000 0.212 13 V C -0.949 175.152 176.094 0.011 0.000 1.381 13 V CA 0.461 62.766 62.300 0.009 0.000 1.322 13 V CB 1.318 33.146 31.823 0.009 0.000 1.188 13 V HN 0.022 8.216 8.190 0.007 0.000 0.520 14 R N -1.072 119.434 120.500 0.011 0.000 3.266 14 R HA -0.280 4.068 4.340 0.013 0.000 0.245 14 R C -0.689 175.621 176.300 0.018 0.000 0.941 14 R CA 0.876 56.983 56.100 0.013 0.000 0.638 14 R CB -1.860 28.446 30.300 0.009 0.000 1.019 14 R HN 0.002 8.278 8.270 0.009 0.000 0.462 15 R N -0.599 119.912 120.500 0.019 0.000 2.136 15 R HA -0.323 4.032 4.340 0.025 0.000 0.242 15 R C 0.270 176.591 176.300 0.035 0.000 1.131 15 R CA 1.995 58.110 56.100 0.025 0.000 0.937 15 R CB 0.030 30.343 30.300 0.022 0.000 0.863 15 R HN -0.026 8.257 8.270 0.016 -0.003 0.435 16 L N -3.611 117.632 121.223 0.035 0.000 0.588 16 L HA -0.270 4.095 4.340 0.042 0.000 0.356 16 L C -1.585 175.323 176.870 0.063 0.000 0.994 16 L CA 0.655 55.524 54.840 0.047 0.000 1.223 16 L CB 0.285 42.373 42.059 0.049 0.000 0.021 16 L HN -0.592 7.654 8.230 0.028 0.000 0.092 17 E N -0.464 119.784 120.200 0.079 0.000 2.265 17 E HA 0.284 4.685 4.350 0.085 0.000 0.262 17 E C -1.788 174.904 176.600 0.155 0.000 0.889 17 E CA -0.491 55.959 56.400 0.082 0.000 0.789 17 E CB 1.111 30.826 29.700 0.024 0.000 1.221 17 E HN 0.034 8.443 8.360 0.080 0.000 0.414 18 F N 5.644 125.600 119.950 0.010 0.000 2.549 18 F HA 0.079 4.632 4.527 0.043 0.000 0.275 18 F C -0.017 175.796 175.800 0.022 0.000 0.990 18 F CA 1.454 59.470 58.000 0.027 0.000 1.274 18 F CB 2.033 41.051 39.000 0.029 0.000 1.064 18 F HN 0.329 8.764 8.300 0.225 0.000 0.715 19 N N 1.055 119.517 118.700 -0.395 0.000 2.018 19 N HA -0.451 3.772 4.740 -0.862 0.000 0.196 19 N C 1.641 176.977 175.510 -0.290 0.000 1.043 19 N CA 3.861 56.626 53.050 -0.476 0.000 0.856 19 N CB -0.294 38.077 38.487 -0.192 0.000 1.042 19 N HN 0.373 8.717 8.380 -0.060 0.000 0.423 20 Q N -1.379 118.319 119.800 -0.169 0.000 2.061 20 Q HA -0.372 3.891 4.340 -0.128 0.000 0.204 20 Q C 2.112 177.981 176.000 -0.218 0.000 0.984 20 Q CA 3.376 59.090 55.803 -0.147 0.000 0.846 20 Q CB -0.602 28.075 28.738 -0.101 0.000 0.902 20 Q HN 0.355 8.556 8.270 -0.116 0.000 0.421 21 A N 0.193 122.869 122.820 -0.241 0.000 1.859 21 A HA -0.334 3.616 4.320 -0.618 0.000 0.218 21 A C 2.249 179.518 177.584 -0.525 0.000 1.209 21 A CA 2.951 54.711 52.037 -0.462 0.000 0.639 21 A CB -1.030 17.871 19.000 -0.165 0.000 0.835 21 A HN 0.016 8.074 8.150 -0.154 0.000 0.450 22 M N -1.614 117.886 119.600 -0.168 0.000 2.113 22 M HA -0.595 4.103 4.480 0.363 0.000 0.255 22 M C 2.339 178.655 176.300 0.027 0.000 1.073 22 M CA 4.276 59.589 55.300 0.023 0.000 1.091 22 M CB -0.699 31.794 32.600 -0.180 0.000 1.309 22 M HN 0.116 8.274 8.290 -0.219 0.000 0.407 23 D N -0.918 119.440 120.400 -0.069 0.000 2.092 23 D HA -0.322 4.338 4.640 0.033 0.000 0.193 23 D C 2.163 178.432 176.300 -0.052 0.000 0.994 23 D CA 3.474 57.454 54.000 -0.033 0.000 0.828 23 D CB -0.481 40.281 40.800 -0.064 0.000 0.963 23 D HN -0.601 7.627 8.370 -0.132 0.064 0.450 24 D N 0.037 120.326 120.400 -0.184 0.000 2.126 24 D HA -0.330 4.234 4.640 -0.126 0.000 0.190 24 D C 2.501 178.764 176.300 -0.062 0.000 1.001 24 D CA 3.581 57.455 54.000 -0.210 0.000 0.841 24 D CB 0.014 40.566 40.800 -0.413 0.000 0.949 24 D HN -0.092 8.065 8.370 -0.255 0.060 0.446 25 F N -1.198 118.812 119.950 0.100 0.000 2.171 25 F HA -0.303 4.420 4.527 0.326 0.000 0.300 25 F C 2.406 178.324 175.800 0.197 0.000 1.090 25 F CA 2.481 60.604 58.000 0.205 0.000 1.293 25 F CB -0.738 38.344 39.000 0.136 0.000 1.013 25 F HN 0.358 8.292 8.300 -0.434 0.106 0.486 26 K N -0.558 120.015 120.400 0.289 0.000 2.103 26 K HA -0.231 4.234 4.320 0.243 0.000 0.207 26 K C 2.697 179.380 176.600 0.138 0.000 1.048 26 K CA 2.732 59.144 56.287 0.209 0.000 0.930 26 K CB -0.925 31.674 32.500 0.166 0.000 0.716 26 K HN 0.334 8.512 8.250 0.228 0.209 0.444 27 T N -0.268 114.337 114.554 0.084 0.000 2.937 27 T HA -0.133 4.230 4.350 0.021 0.000 0.260 27 T C 1.949 176.631 174.700 -0.029 0.000 1.051 27 T CA 3.016 65.128 62.100 0.020 0.000 1.141 27 T CB 0.224 69.085 68.868 -0.010 0.000 0.879 27 T HN -0.087 8.099 8.240 0.075 0.099 0.459 28 M N 0.331 119.916 119.600 -0.026 0.000 2.086 28 M HA -0.242 4.050 4.480 -0.314 0.000 0.261 28 M C 0.934 176.881 176.300 -0.588 0.000 1.067 28 M CA 3.329 58.449 55.300 -0.300 0.000 1.116 28 M CB 1.203 33.705 32.600 -0.162 0.000 1.348 28 M HN -0.041 8.099 8.290 0.077 0.196 0.407 29 F N -3.626 116.383 119.950 0.098 0.000 2.610 29 F HA 0.409 4.968 4.527 0.053 0.000 0.355 29 F C -2.419 173.421 175.800 0.067 0.000 1.140 29 F CA -2.352 55.690 58.000 0.070 0.000 1.037 29 F CB 0.561 39.597 39.000 0.060 0.000 1.287 29 F HN 0.228 8.622 8.300 0.368 0.126 0.457 30 P HA 0.060 4.651 4.420 0.126 -0.096 0.219 30 P C 0.354 177.725 177.300 0.119 0.000 1.154 30 P CA 0.963 64.134 63.100 0.118 0.000 0.826 30 P CB 0.571 32.311 31.700 0.066 0.000 0.795 31 N N -2.747 116.027 118.700 0.124 0.000 2.289 31 N HA -0.189 4.597 4.740 0.075 0.000 0.184 31 N C 0.062 175.630 175.510 0.096 0.000 1.016 31 N CA 1.393 54.502 53.050 0.098 0.000 0.872 31 N CB -0.465 38.079 38.487 0.095 0.000 0.973 31 N HN 0.096 8.558 8.380 0.137 0.000 0.433 32 M N -1.923 117.755 119.600 0.130 0.000 2.245 32 M HA -0.113 4.389 4.480 0.036 0.000 0.312 32 M C -1.618 174.734 176.300 0.087 0.000 1.070 32 M CA 0.972 56.321 55.300 0.081 0.000 1.162 32 M CB 0.557 33.206 32.600 0.082 0.000 1.448 32 M HN -0.605 7.681 8.290 0.198 0.123 0.446 33 D N 0.568 121.003 120.400 0.058 0.000 2.192 33 D HA 0.187 4.897 4.640 0.116 0.000 0.246 33 D C 0.303 176.676 176.300 0.122 0.000 1.042 33 D CA -1.221 52.835 54.000 0.093 0.000 0.847 33 D CB 2.408 43.247 40.800 0.064 0.000 1.186 33 D HN -0.151 8.230 8.370 0.017 0.000 0.461 34 Y N 5.613 125.936 120.300 0.039 0.000 2.228 34 Y HA -0.507 4.084 4.550 0.069 0.000 0.285 34 Y C 0.798 176.726 175.900 0.047 0.000 1.178 34 Y CA 4.017 62.148 58.100 0.053 0.000 1.202 34 Y CB 0.107 38.598 38.460 0.051 0.000 0.974 34 Y HN 0.628 9.092 8.280 0.307 0.000 0.527 35 D N -3.888 116.593 120.400 0.135 0.000 2.123 35 D HA -0.256 4.418 4.640 0.057 0.000 0.200 35 D C 2.057 178.343 176.300 -0.024 0.000 0.976 35 D CA 3.468 57.500 54.000 0.054 0.000 0.831 35 D CB -0.197 40.643 40.800 0.066 0.000 0.974 35 D HN 0.287 8.744 8.370 0.175 0.018 0.469 36 I N 0.450 121.003 120.570 -0.029 0.000 2.110 36 I HA -0.401 3.724 4.170 -0.074 0.000 0.236 36 I C 2.042 178.072 176.117 -0.145 0.000 1.068 36 I CA 1.884 63.137 61.300 -0.078 0.000 1.333 36 I CB -0.930 37.027 38.000 -0.071 0.000 1.054 36 I HN -0.240 7.870 8.210 0.007 0.104 0.402 37 I N 0.151 120.625 120.570 -0.161 0.000 2.074 37 I HA -0.763 3.173 4.170 -0.390 0.000 0.238 37 I C 2.119 178.086 176.117 -0.251 0.000 1.037 37 I CA 5.139 66.281 61.300 -0.264 0.000 1.301 37 I CB -0.546 37.361 38.000 -0.156 0.000 1.016 37 I HN 0.363 8.514 8.210 -0.099 0.000 0.400 38 E N -1.573 118.519 120.200 -0.179 0.000 2.070 38 E HA -0.421 3.918 4.350 -0.019 0.000 0.197 38 E C 2.514 179.051 176.600 -0.104 0.000 1.004 38 E CA 3.176 59.517 56.400 -0.099 0.000 0.805 38 E CB -0.324 29.316 29.700 -0.100 0.000 0.744 38 E HN -0.567 7.661 8.360 -0.219 0.000 0.451 39 C N -0.859 118.378 119.300 -0.106 0.000 2.363 39 C HA -0.447 3.969 4.460 -0.073 0.000 0.274 39 C C 1.994 176.917 174.990 -0.111 0.000 1.183 39 C CA 4.846 63.809 59.018 -0.092 0.000 1.771 39 C CB -1.559 26.133 27.740 -0.080 0.000 2.059 39 C HN 0.399 8.387 8.230 -0.104 0.180 0.455 40 V N -0.347 119.473 119.914 -0.157 0.000 2.295 40 V HA -0.479 3.558 4.120 -0.139 0.000 0.246 40 V C 2.371 178.379 176.094 -0.143 0.000 1.049 40 V CA 4.507 66.702 62.300 -0.175 0.000 1.024 40 V CB -1.180 30.483 31.823 -0.267 0.000 0.648 40 V HN 0.351 8.364 8.190 -0.186 0.066 0.447 41 L N -0.242 120.893 121.223 -0.146 0.000 2.010 41 L HA -0.452 3.866 4.340 -0.037 0.000 0.219 41 L C 3.048 179.884 176.870 -0.057 0.000 1.077 41 L CA 3.290 58.096 54.840 -0.057 0.000 0.773 41 L CB -0.660 41.424 42.059 0.041 0.000 0.892 41 L HN 0.036 8.089 8.230 -0.188 0.064 0.436 42 R N -2.617 117.836 120.500 -0.079 0.000 2.062 42 R HA -0.265 4.026 4.340 -0.083 0.000 0.226 42 R C 2.554 178.815 176.300 -0.065 0.000 1.125 42 R CA 2.640 58.692 56.100 -0.080 0.000 0.966 42 R CB -0.235 30.012 30.300 -0.087 0.000 0.861 42 R HN 0.366 8.584 8.270 -0.086 0.000 0.433 43 A N -0.826 121.952 122.820 -0.070 0.000 1.927 43 A HA -0.214 4.074 4.320 -0.054 0.000 0.220 43 A C 1.709 179.260 177.584 -0.054 0.000 1.185 43 A CA 2.561 54.560 52.037 -0.062 0.000 0.639 43 A CB -0.555 18.402 19.000 -0.072 0.000 0.820 43 A HN 0.664 8.634 8.150 -0.079 0.132 0.451 44 N N -3.924 114.742 118.700 -0.057 0.000 2.415 44 N HA -0.001 4.715 4.740 -0.040 0.000 0.176 44 N C -0.170 175.322 175.510 -0.029 0.000 1.042 44 N CA 0.532 53.556 53.050 -0.042 0.000 0.902 44 N CB 1.432 39.893 38.487 -0.043 0.000 0.986 44 N HN 0.579 8.794 8.380 -0.069 0.124 0.447 45 S N -2.097 113.582 115.700 -0.035 0.000 3.947 45 S HA -0.251 4.240 4.470 -0.045 -0.048 0.616 45 S C -0.585 174.007 174.600 -0.014 0.000 0.658 45 S CA 0.647 58.828 58.200 -0.031 0.000 1.393 45 S CB -1.447 61.737 63.200 -0.026 0.000 0.805 45 S HN -0.217 7.811 8.310 -0.046 0.254 0.829 46 G N -0.270 108.525 108.800 -0.009 0.000 2.256 46 G HA2 -0.366 3.631 3.960 0.062 0.000 0.218 46 G HA3 -0.366 3.604 3.960 0.017 0.000 0.218 46 G C -1.359 173.570 174.900 0.048 0.000 0.485 46 G CA 0.854 45.971 45.100 0.029 0.000 1.003 46 G HN -0.172 8.015 8.290 -0.028 0.086 0.360 47 A N 3.184 126.050 122.820 0.077 0.000 2.562 47 A HA 0.195 4.560 4.320 0.076 0.000 0.297 47 A C -1.496 176.165 177.584 0.129 0.000 1.100 47 A CA 0.207 52.290 52.037 0.078 0.000 0.914 47 A CB 1.852 20.875 19.000 0.039 0.000 1.490 47 A HN -0.619 7.591 8.150 0.099 0.000 0.391 48 V N 3.750 123.774 119.914 0.183 0.000 2.261 48 V HA -0.563 3.867 4.120 0.518 0.000 0.246 48 V C 1.095 177.312 176.094 0.206 0.000 1.047 48 V CA 4.658 67.134 62.300 0.292 0.000 1.015 48 V CB -0.299 31.644 31.823 0.199 0.000 0.642 48 V HN 0.292 8.570 8.190 0.148 0.000 0.446 49 D N -1.400 119.075 120.400 0.126 0.000 2.191 49 D HA -0.322 4.378 4.640 0.100 0.000 0.195 49 D C 1.987 178.335 176.300 0.080 0.000 1.003 49 D CA 3.818 57.873 54.000 0.093 0.000 0.867 49 D CB -0.959 39.877 40.800 0.060 0.000 0.926 49 D HN 0.446 8.879 8.370 0.104 0.000 0.450 50 A N -1.233 121.626 122.820 0.065 0.000 1.844 50 A HA 0.013 4.346 4.320 0.022 0.000 0.212 50 A C 1.813 179.397 177.584 0.000 0.000 1.221 50 A CA 2.830 54.883 52.037 0.026 0.000 0.607 50 A CB -0.140 18.865 19.000 0.009 0.000 0.878 50 A HN -0.880 7.202 8.150 0.071 0.110 0.451 51 T N 2.886 117.434 114.554 -0.010 0.000 2.795 51 T HA -0.498 3.730 4.350 -0.204 0.000 0.266 51 T C 1.930 176.531 174.700 -0.166 0.000 1.056 51 T CA 5.591 67.600 62.100 -0.152 0.000 1.141 51 T CB -0.262 68.490 68.868 -0.194 0.000 0.840 51 T HN 0.438 8.578 8.240 0.030 0.118 0.493 52 I N 0.836 121.447 120.570 0.068 0.000 2.086 52 I HA -0.586 3.730 4.170 0.244 0.000 0.233 52 I C 0.880 177.036 176.117 0.065 0.000 1.060 52 I CA 4.564 65.967 61.300 0.172 0.000 1.326 52 I CB -0.181 37.978 38.000 0.265 0.000 1.067 52 I HN 0.623 8.780 8.210 0.132 0.133 0.398 53 D N -0.976 119.461 120.400 0.061 0.000 2.191 53 D HA -0.435 4.247 4.640 0.070 0.000 0.195 53 D C 2.393 178.676 176.300 -0.029 0.000 1.003 53 D CA 3.484 57.504 54.000 0.034 0.000 0.867 53 D CB -0.347 40.466 40.800 0.022 0.000 0.926 53 D HN -0.601 7.814 8.370 0.074 0.000 0.450 54 Q N -1.499 118.249 119.800 -0.087 0.000 1.921 54 Q HA -0.351 3.926 4.340 -0.104 0.000 0.208 54 Q C 2.575 178.436 176.000 -0.232 0.000 0.994 54 Q CA 3.566 59.280 55.803 -0.149 0.000 0.857 54 Q CB 0.114 28.741 28.738 -0.185 0.000 0.925 54 Q HN -0.051 8.163 8.270 -0.078 0.010 0.421 55 L N -1.300 119.664 121.223 -0.432 0.000 2.079 55 L HA -0.412 3.588 4.340 -0.567 0.000 0.210 55 L C 2.507 179.058 176.870 -0.532 0.000 1.081 55 L CA 2.847 57.216 54.840 -0.785 0.000 0.752 55 L CB -0.565 40.532 42.059 -1.604 0.000 0.896 55 L HN -0.481 7.478 8.230 -0.452 0.000 0.433 56 L N -1.261 119.871 121.223 -0.151 0.000 1.951 56 L HA -0.645 4.077 4.340 0.636 0.000 0.222 56 L C 2.206 179.149 176.870 0.121 0.000 1.078 56 L CA 3.558 58.543 54.840 0.242 0.000 0.778 56 L CB -0.549 41.638 42.059 0.213 0.000 0.893 56 L HN 0.744 8.770 8.230 -0.133 0.125 0.436 57 Q N -2.478 117.341 119.800 0.031 0.000 2.045 57 Q HA -0.475 3.888 4.340 0.039 0.000 0.206 57 Q C 2.755 178.757 176.000 0.004 0.000 0.991 57 Q CA 3.108 58.921 55.803 0.017 0.000 0.851 57 Q CB -0.088 28.646 28.738 -0.006 0.000 0.911 57 Q HN -0.190 8.084 8.270 0.007 0.000 0.418 58 M N -1.759 117.813 119.600 -0.048 0.000 2.147 58 M HA -0.483 3.971 4.480 -0.043 0.000 0.253 58 M C 2.266 178.564 176.300 -0.002 0.000 1.075 58 M CA 3.644 58.911 55.300 -0.055 0.000 1.085 58 M CB -0.437 32.084 32.600 -0.133 0.000 1.305 58 M HN -0.225 8.012 8.290 -0.088 0.000 0.409 59 N N -1.932 116.796 118.700 0.047 0.000 2.142 59 N HA -0.206 4.596 4.740 0.103 0.000 0.186 59 N C 1.836 177.402 175.510 0.092 0.000 1.023 59 N CA 2.897 56.025 53.050 0.129 0.000 0.852 59 N CB 0.743 39.418 38.487 0.313 0.000 0.998 59 N HN 0.044 8.346 8.380 0.032 0.097 0.424 60 L N -1.885 119.389 121.223 0.085 0.000 1.943 60 L HA -0.264 4.113 4.340 0.061 0.000 0.215 60 L C -0.140 176.752 176.870 0.037 0.000 1.074 60 L CA 2.581 57.456 54.840 0.058 0.000 0.759 60 L CB 0.815 42.906 42.059 0.053 0.000 0.888 60 L HN -0.195 8.000 8.230 0.095 0.092 0.433 61 E N -4.818 115.397 120.200 0.025 0.000 7.825 61 E HA -0.310 4.045 4.350 0.008 0.000 0.465 61 E C -1.357 175.251 176.600 0.013 0.000 0.585 61 E CA -0.077 56.332 56.400 0.015 0.000 1.026 61 E CB 0.400 30.110 29.700 0.016 0.000 0.978 61 E HN -0.123 8.151 8.360 0.023 0.100 0.265 62 S N 1.167 116.872 115.700 0.008 0.000 3.361 62 S HA -0.234 4.240 4.470 0.007 0.000 0.396 62 S C -0.345 174.261 174.600 0.009 0.000 1.165 62 S CA 0.952 59.157 58.200 0.007 0.000 1.192 62 S CB 0.093 63.296 63.200 0.004 0.000 0.843 62 S HN -0.125 8.187 8.310 0.005 0.000 0.528 63 G N 4.950 113.757 108.800 0.011 0.000 2.604 63 G HA2 0.214 4.180 3.960 0.009 0.000 0.242 63 G HA3 0.214 4.182 3.960 0.013 0.000 0.242 63 G C -2.817 172.090 174.900 0.011 0.000 1.208 63 G CA -0.442 44.665 45.100 0.011 0.000 0.912 63 G HN 0.111 8.407 8.290 0.011 0.000 0.502 64 P HA 0.411 4.836 4.420 0.009 0.000 0.276 64 P C -0.582 176.725 177.300 0.013 0.000 1.244 64 P CA -0.260 62.846 63.100 0.011 0.000 0.801 64 P CB 2.856 34.562 31.700 0.010 0.000 1.006 65 S N -0.705 115.001 115.700 0.011 0.000 2.355 65 S HA -0.049 4.430 4.470 0.015 0.000 0.216 65 S C -0.435 174.173 174.600 0.012 0.000 1.037 65 S CA 0.452 58.660 58.200 0.012 0.000 0.955 65 S CB 0.062 63.269 63.200 0.011 0.000 0.877 65 S HN 0.309 8.625 8.310 0.010 0.000 0.488 66 S N 0.150 115.856 115.700 0.010 0.000 3.400 66 S HA -0.125 4.349 4.470 0.007 0.000 0.854 66 S C -0.468 174.137 174.600 0.009 0.000 1.167 66 S CA 1.319 59.524 58.200 0.009 0.000 0.985 66 S CB -0.116 63.090 63.200 0.009 0.000 0.666 66 S HN 0.523 8.838 8.310 0.009 0.000 0.276 67 G N 0.000 108.804 108.800 0.007 0.000 5.446 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 67 G CA 0.000 45.104 45.100 0.007 0.000 0.502 67 G HN 0.000 8.294 8.290 0.006 0.000 0.925