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 1x4l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCAG CTNPISGLGG TKYISFEERQ WHNDCFNCKK CSLSLVGRGF DATA SEQUENCE LTERDDILCP DCGKDISGPS SG 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 0.000 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 1 G C 0.000 174.901 174.900 0.002 0.000 0.000 1 G CA 0.000 45.101 45.100 0.002 0.000 0.000 2 S N 0.966 116.667 115.700 0.001 0.000 2.549 2 S HA 0.358 4.829 4.470 0.002 0.000 0.280 2 S C -0.166 174.433 174.600 -0.002 0.000 1.109 2 S CA -0.368 57.832 58.200 0.001 0.000 0.905 2 S CB 2.391 65.593 63.200 0.002 0.000 1.081 2 S HN -0.276 8.034 8.310 0.000 0.000 0.477 3 S N 2.567 118.264 115.700 -0.004 0.000 2.398 3 S HA 0.146 4.611 4.470 -0.007 0.000 0.220 3 S C -0.207 174.387 174.600 -0.010 0.000 1.046 3 S CA 0.310 58.506 58.200 -0.007 0.000 0.953 3 S CB 0.689 63.884 63.200 -0.009 0.000 0.856 3 S HN 0.396 8.705 8.310 -0.002 0.000 0.506 4 G N -0.125 108.668 108.800 -0.012 0.000 2.703 4 G HA2 0.180 4.132 3.960 -0.015 0.000 0.294 4 G HA3 0.180 4.127 3.960 -0.022 0.000 0.294 4 G C -2.827 172.061 174.900 -0.019 0.000 1.451 4 G CA 0.302 45.391 45.100 -0.017 0.000 0.869 4 G HN -0.515 7.769 8.290 -0.010 0.000 0.516 5 S N -0.488 115.199 115.700 -0.021 0.000 2.582 5 S HA 0.163 4.621 4.470 -0.021 0.000 0.249 5 S C -0.673 173.903 174.600 -0.040 0.000 1.072 5 S CA -0.886 57.300 58.200 -0.024 0.000 1.115 5 S CB -0.073 63.118 63.200 -0.016 0.000 0.790 5 S HN 0.107 8.405 8.310 -0.020 0.000 0.459 6 S N 1.000 116.670 115.700 -0.050 0.000 2.756 6 S HA 0.275 4.698 4.470 -0.078 0.000 0.303 6 S C -0.762 173.782 174.600 -0.093 0.000 1.135 6 S CA -0.381 57.777 58.200 -0.070 0.000 1.066 6 S CB 1.142 64.308 63.200 -0.057 0.000 1.008 6 S HN -0.326 7.861 8.310 -0.044 0.097 0.482 7 G N 3.393 112.113 108.800 -0.134 0.000 2.033 7 G HA2 -0.127 3.729 3.960 -0.173 0.000 0.088 7 G HA3 -0.127 3.740 3.960 -0.156 0.000 0.088 7 G C -1.935 172.807 174.900 -0.264 0.000 0.790 7 G CA 0.673 45.666 45.100 -0.177 0.000 1.131 7 G HN 0.144 8.348 8.290 -0.144 0.000 0.361 8 C N 4.219 123.347 119.300 -0.286 0.000 2.394 8 C HA 0.130 4.307 4.460 -0.472 0.000 0.362 8 C C 0.553 175.364 174.990 -0.299 0.000 1.268 8 C CA -1.664 57.125 59.018 -0.381 0.000 1.828 8 C CB -1.051 26.392 27.740 -0.495 0.000 2.442 8 C HN 0.075 8.178 8.230 -0.212 0.000 0.549 9 A N 8.753 131.229 122.820 -0.573 0.000 3.033 9 A HA 0.074 4.282 4.320 -0.186 0.000 0.250 9 A C -1.459 176.215 177.584 0.151 0.000 1.633 9 A CA -0.318 51.504 52.037 -0.360 0.000 1.290 9 A CB -1.423 17.185 19.000 -0.652 0.000 1.048 9 A HN 0.796 8.221 8.150 -0.996 0.128 0.648 10 G N -0.769 108.138 108.800 0.179 0.000 3.320 10 G HA2 -0.014 4.121 3.960 0.292 0.000 0.180 10 G HA3 -0.014 4.180 3.960 0.389 0.000 0.180 10 G C -0.321 174.677 174.900 0.163 0.000 1.267 10 G CA 0.836 46.105 45.100 0.281 0.000 0.822 10 G HN -0.076 8.147 8.290 0.051 0.098 0.681 11 C N 0.288 119.683 119.300 0.158 0.000 2.377 11 C HA 0.415 4.938 4.460 0.106 0.000 0.341 11 C C -0.211 174.828 174.990 0.083 0.000 1.304 11 C CA -2.329 56.765 59.018 0.126 0.000 1.690 11 C CB -1.622 26.218 27.740 0.165 0.000 1.808 11 C HN -0.309 8.032 8.230 0.185 0.000 0.592 12 T N -1.678 112.911 114.554 0.058 0.000 3.622 12 T HA -0.502 3.853 4.350 0.008 0.000 0.380 12 T C -1.341 173.373 174.700 0.023 0.000 0.764 12 T CA 1.410 63.526 62.100 0.027 0.000 1.908 12 T CB -2.410 66.474 68.868 0.027 0.000 1.771 12 T HN 0.142 8.305 8.240 0.067 0.118 0.706 13 N N -1.229 117.488 118.700 0.029 0.000 2.416 13 N HA 0.473 5.223 4.740 0.018 0.000 0.276 13 N C -2.572 172.947 175.510 0.015 0.000 1.261 13 N CA -1.923 51.149 53.050 0.037 0.000 0.790 13 N CB 3.667 42.202 38.487 0.079 0.000 1.554 13 N HN -0.852 7.539 8.380 0.026 0.004 0.481 14 P HA 0.067 4.596 4.420 -0.071 -0.152 0.272 14 P C -1.073 176.229 177.300 0.004 0.000 1.223 14 P CA -0.305 62.778 63.100 -0.029 0.000 0.784 14 P CB 0.638 32.320 31.700 -0.029 0.000 0.923 15 I N -0.208 120.313 120.570 -0.082 0.000 2.488 15 I HA 0.063 4.380 4.170 0.245 0.000 0.299 15 I C 1.680 177.736 176.117 -0.101 0.000 0.984 15 I CA -1.173 60.093 61.300 -0.056 0.000 1.250 15 I CB 0.885 38.685 38.000 -0.334 0.000 1.389 15 I HN 0.088 8.215 8.210 -0.138 0.000 0.488 16 S N 6.764 122.438 115.700 -0.043 0.000 2.412 16 S HA -0.401 4.042 4.470 -0.044 0.000 0.246 16 S C 0.506 175.025 174.600 -0.135 0.000 1.073 16 S CA 2.449 60.604 58.200 -0.074 0.000 1.186 16 S CB 0.331 63.502 63.200 -0.048 0.000 1.084 16 S HN 0.672 9.028 8.310 0.077 0.000 0.434 17 G N -0.336 108.312 108.800 -0.253 0.000 2.412 17 G HA2 -0.292 3.490 3.960 -0.297 0.000 0.297 17 G HA3 -0.292 3.524 3.960 -0.241 0.000 0.297 17 G C -0.323 174.513 174.900 -0.107 0.000 0.965 17 G CA 0.951 45.910 45.100 -0.236 0.000 1.134 17 G HN -0.094 7.978 8.290 -0.364 0.000 0.511 18 L N 0.232 121.414 121.223 -0.068 0.000 2.356 18 L HA 0.148 4.467 4.340 -0.035 0.000 0.193 18 L C 0.661 177.525 176.870 -0.011 0.000 1.087 18 L CA 0.769 55.590 54.840 -0.032 0.000 0.817 18 L CB 1.775 43.821 42.059 -0.022 0.000 1.035 18 L HN -0.447 7.741 8.230 -0.071 0.000 0.482 19 G N -2.007 106.797 108.800 0.006 0.000 4.314 19 G HA2 -0.065 3.910 3.960 0.026 0.000 0.249 19 G HA3 -0.065 3.904 3.960 0.016 0.000 0.249 19 G C -0.990 173.935 174.900 0.041 0.000 3.443 19 G CA -0.229 44.884 45.100 0.023 0.000 0.602 19 G HN 0.024 8.319 8.290 0.007 0.000 0.241 20 G N 0.488 109.331 108.800 0.071 0.000 3.002 20 G HA2 -0.217 3.808 3.960 0.109 0.000 0.224 20 G HA3 -0.217 3.781 3.960 0.064 0.000 0.224 20 G C -1.077 173.889 174.900 0.110 0.000 1.013 20 G CA -0.531 44.623 45.100 0.090 0.000 1.200 20 G HN -0.241 8.099 8.290 0.084 0.000 0.589 21 T N 0.722 115.390 114.554 0.191 0.000 2.895 21 T HA 0.195 4.626 4.350 0.135 0.000 0.283 21 T C 0.222 175.103 174.700 0.302 0.000 1.014 21 T CA -0.632 61.599 62.100 0.218 0.000 1.037 21 T CB 1.334 70.302 68.868 0.167 0.000 1.006 21 T HN -0.262 8.136 8.240 0.263 0.000 0.468 22 K N 7.427 127.947 120.400 0.201 0.000 3.233 22 K HA 0.055 4.434 4.320 0.097 0.000 0.283 22 K C -1.316 175.405 176.600 0.202 0.000 1.209 22 K CA -0.273 56.102 56.287 0.147 0.000 1.197 22 K CB -1.271 31.287 32.500 0.097 0.000 1.431 22 K HN 0.457 8.801 8.250 0.155 0.000 0.326 23 Y N -3.951 116.384 120.300 0.058 0.000 2.534 23 Y HA 0.206 4.822 4.550 0.111 0.000 0.329 23 Y C -1.878 174.010 175.900 -0.021 0.000 1.154 23 Y CA -3.038 55.099 58.100 0.062 0.000 1.192 23 Y CB 1.542 40.047 38.460 0.075 0.000 1.275 23 Y HN -0.313 8.128 8.280 0.424 0.093 0.491 24 I N 2.143 122.586 120.570 -0.212 0.000 2.342 24 I HA 0.177 4.066 4.170 -0.468 0.000 0.291 24 I C -0.713 175.183 176.117 -0.368 0.000 1.010 24 I CA -1.053 59.980 61.300 -0.445 0.000 1.308 24 I CB -0.475 37.025 38.000 -0.833 0.000 1.400 24 I HN 0.026 8.166 8.210 0.046 0.098 0.488 25 S N 5.226 120.705 115.700 -0.369 0.000 2.552 25 S HA 0.193 4.638 4.470 -0.042 0.000 0.314 25 S C -1.439 173.213 174.600 0.087 0.000 1.099 25 S CA -1.025 57.088 58.200 -0.145 0.000 1.070 25 S CB 1.766 64.823 63.200 -0.238 0.000 0.998 25 S HN 0.155 8.240 8.310 -0.375 0.000 0.474 26 F N 7.218 127.185 119.950 0.028 0.000 2.557 26 F HA 0.325 4.966 4.527 0.190 0.000 0.336 26 F C -0.412 175.440 175.800 0.086 0.000 1.058 26 F CA -1.514 56.580 58.000 0.158 0.000 0.988 26 F CB 2.821 42.048 39.000 0.377 0.000 1.275 26 F HN 0.346 8.764 8.300 0.197 0.000 0.488 27 E N -0.736 118.754 120.200 -1.184 0.000 2.149 27 E HA -0.317 3.746 4.350 -0.478 0.000 0.215 27 E C -0.131 176.300 176.600 -0.282 0.000 1.055 27 E CA 2.612 58.561 56.400 -0.750 0.000 0.870 27 E CB -0.058 29.056 29.700 -0.976 0.000 0.764 27 E HN 0.248 7.047 8.360 -2.601 0.000 0.463 28 E N -4.179 115.968 120.200 -0.088 0.000 2.571 28 E HA 0.034 4.368 4.350 -0.027 0.000 0.204 28 E C -0.217 176.413 176.600 0.049 0.000 0.851 28 E CA -0.031 56.384 56.400 0.025 0.000 1.358 28 E CB 1.276 31.011 29.700 0.059 0.000 1.327 28 E HN -0.259 8.111 8.360 0.017 0.001 0.665 29 R N -0.204 120.410 120.500 0.189 0.000 2.652 29 R HA -0.039 4.140 4.340 -0.269 0.000 0.271 29 R C -1.588 174.458 176.300 -0.422 0.000 1.129 29 R CA 0.800 56.783 56.100 -0.196 0.000 1.200 29 R CB 0.800 30.956 30.300 -0.241 0.000 1.146 29 R HN -0.282 8.316 8.270 0.547 0.000 0.581 30 Q N -4.289 114.864 119.800 -1.078 0.000 2.590 30 Q HA 0.418 4.632 4.340 -0.330 -0.073 0.295 30 Q C -1.481 173.858 176.000 -1.101 0.000 0.973 30 Q CA -0.780 54.588 55.803 -0.724 0.000 0.768 30 Q CB 5.130 33.718 28.738 -0.250 0.000 1.479 30 Q HN 0.086 7.510 8.270 -1.409 0.000 0.419 31 W N -4.997 116.221 121.300 -0.137 0.000 2.826 31 W HA 0.321 4.887 4.660 -0.156 0.000 0.410 31 W C -1.222 175.210 176.519 -0.145 0.000 1.128 31 W CA -0.180 57.082 57.345 -0.139 0.000 1.176 31 W CB 3.884 33.352 29.460 0.014 0.000 1.475 31 W HN 0.944 9.029 8.180 0.006 0.099 0.588 32 H N -1.398 117.871 119.070 0.331 0.000 2.615 32 H HA 0.209 4.900 4.556 0.224 0.000 0.346 32 H C 0.918 176.362 175.328 0.192 0.000 1.200 32 H CA -1.392 54.788 56.048 0.219 0.000 1.264 32 H CB 2.920 32.780 29.762 0.163 0.000 1.699 32 H HN 0.220 8.759 8.280 0.430 0.000 0.567 33 N N 0.328 119.209 118.700 0.302 0.000 2.430 33 N HA -0.392 4.451 4.740 0.172 0.000 0.186 33 N C -0.604 175.011 175.510 0.175 0.000 1.032 33 N CA 2.968 56.133 53.050 0.191 0.000 0.893 33 N CB 0.246 38.813 38.487 0.135 0.000 0.957 33 N HN 0.535 9.115 8.380 0.334 0.000 0.442 34 D N -3.400 117.115 120.400 0.190 0.000 2.856 34 D HA 0.045 4.745 4.640 0.099 0.000 0.283 34 D C 0.711 177.101 176.300 0.151 0.000 1.051 34 D CA 1.384 55.463 54.000 0.132 0.000 0.965 34 D CB 0.711 41.562 40.800 0.085 0.000 1.201 34 D HN -0.190 8.265 8.370 0.246 0.063 0.474 35 C N -0.612 118.825 119.300 0.229 0.000 2.403 35 C HA -0.155 4.400 4.460 0.158 0.000 0.277 35 C C 1.281 176.380 174.990 0.182 0.000 1.248 35 C CA 1.967 61.124 59.018 0.231 0.000 1.762 35 C CB -0.897 27.053 27.740 0.349 0.000 2.014 35 C HN 0.028 8.430 8.230 0.286 0.000 0.486 36 F N 3.610 123.565 119.950 0.009 0.000 2.526 36 F HA -0.281 3.941 4.527 -0.508 0.000 0.327 36 F C -2.572 173.068 175.800 -0.267 0.000 1.271 36 F CA 0.376 58.228 58.000 -0.246 0.000 0.992 36 F CB -1.205 37.673 39.000 -0.203 0.000 1.284 36 F HN -0.264 8.156 8.300 0.395 0.118 0.635 37 N N 5.474 123.881 118.700 -0.488 0.000 2.329 37 N HA 0.464 5.091 4.740 -0.469 -0.168 0.282 37 N C -1.145 174.090 175.510 -0.458 0.000 1.198 37 N CA -1.301 51.496 53.050 -0.422 0.000 0.790 37 N CB 3.604 41.975 38.487 -0.194 0.000 1.579 37 N HN -0.509 7.597 8.380 -0.457 0.000 0.475 38 C N 0.483 119.558 119.300 -0.375 0.000 2.893 38 C HA -0.254 3.993 4.460 -0.356 0.000 0.388 38 C C 1.084 175.943 174.990 -0.219 0.000 1.244 38 C CA 2.533 61.375 59.018 -0.293 0.000 1.923 38 C CB 1.088 28.712 27.740 -0.194 0.000 2.654 38 C HN 0.327 8.403 8.230 -0.333 -0.045 0.717 39 K N 2.256 122.555 120.400 -0.169 0.000 2.358 39 K HA 0.100 4.357 4.320 -0.105 0.000 0.200 39 K C 0.166 176.721 176.600 -0.075 0.000 1.030 39 K CA 1.342 57.563 56.287 -0.110 0.000 1.097 39 K CB 0.173 32.619 32.500 -0.090 0.000 0.862 39 K HN 0.404 8.553 8.250 -0.168 0.000 0.534 40 K N -2.161 118.191 120.400 -0.079 0.000 2.325 40 K HA 0.052 4.344 4.320 -0.045 0.000 0.203 40 K C 0.310 176.877 176.600 -0.055 0.000 1.128 40 K CA 1.542 57.795 56.287 -0.057 0.000 0.931 40 K CB 1.623 34.092 32.500 -0.052 0.000 1.125 40 K HN -0.335 7.801 8.250 -0.099 0.053 0.487 41 C N -3.051 116.208 119.300 -0.068 0.000 3.183 41 C HA 0.286 4.717 4.460 -0.048 0.000 0.285 41 C C -0.350 174.598 174.990 -0.071 0.000 1.313 41 C CA -2.735 56.247 59.018 -0.061 0.000 1.711 41 C CB 1.373 29.079 27.740 -0.057 0.000 2.135 41 C HN -0.548 7.632 8.230 -0.084 0.000 0.651 42 S N -1.222 114.424 115.700 -0.091 0.000 3.486 42 S HA -0.442 4.170 4.470 -0.135 -0.224 0.371 42 S C -0.789 173.749 174.600 -0.104 0.000 1.001 42 S CA 0.757 58.895 58.200 -0.102 0.000 1.164 42 S CB -0.998 62.162 63.200 -0.067 0.000 0.911 42 S HN -0.110 8.083 8.310 -0.097 0.060 0.472 43 L N -0.686 120.464 121.223 -0.122 0.000 2.421 43 L HA 0.146 4.438 4.340 -0.079 0.000 0.263 43 L C 0.201 176.985 176.870 -0.143 0.000 1.122 43 L CA -0.363 54.412 54.840 -0.107 0.000 0.804 43 L CB 2.247 44.251 42.059 -0.091 0.000 1.150 43 L HN -0.959 7.182 8.230 -0.135 0.008 0.457 44 S N 1.581 117.222 115.700 -0.098 0.000 2.509 44 S HA -0.111 4.479 4.470 -0.105 -0.182 0.287 44 S C 0.214 174.739 174.600 -0.125 0.000 1.248 44 S CA 1.082 59.227 58.200 -0.092 0.000 1.089 44 S CB -0.482 62.699 63.200 -0.031 0.000 0.900 44 S HN 0.255 8.524 8.310 -0.069 0.000 0.496 45 L N 5.484 126.560 121.223 -0.245 0.000 2.556 45 L HA 0.188 4.439 4.340 -0.148 0.000 0.226 45 L C -0.269 176.624 176.870 0.038 0.000 1.089 45 L CA -0.109 54.551 54.840 -0.300 0.000 0.864 45 L CB 1.252 42.717 42.059 -0.991 0.000 1.067 45 L HN -0.124 7.926 8.230 -0.301 0.000 0.477 46 V N 0.762 120.792 119.914 0.193 0.000 2.452 46 V HA -0.277 4.130 4.120 0.479 0.000 0.286 46 V C 0.386 176.594 176.094 0.190 0.000 0.995 46 V CA 2.372 64.859 62.300 0.312 0.000 1.116 46 V CB -0.139 31.814 31.823 0.217 0.000 0.954 46 V HN -0.750 7.490 8.190 0.082 0.000 0.473 47 G N 6.943 115.873 108.800 0.217 0.000 2.142 47 G HA2 -0.274 3.773 3.960 0.146 0.000 0.225 47 G HA3 -0.274 3.752 3.960 0.111 0.000 0.225 47 G C -1.037 173.954 174.900 0.152 0.000 1.015 47 G CA -0.147 45.045 45.100 0.154 0.000 0.716 47 G HN 0.230 8.689 8.290 0.282 0.000 0.508 48 R N -1.153 119.483 120.500 0.227 0.000 2.947 48 R HA 0.382 4.787 4.340 0.107 0.000 0.253 48 R C -0.064 176.355 176.300 0.199 0.000 1.208 48 R CA -1.693 54.508 56.100 0.169 0.000 1.012 48 R CB 2.212 32.582 30.300 0.117 0.000 1.267 48 R HN -0.312 8.166 8.270 0.347 0.000 0.473 49 G N 1.261 110.106 108.800 0.074 0.000 3.882 49 G HA2 0.257 4.143 3.960 -0.123 0.000 0.283 49 G HA3 0.257 4.180 3.960 -0.061 0.000 0.283 49 G C -1.000 173.827 174.900 -0.122 0.000 1.283 49 G CA -1.045 44.021 45.100 -0.057 0.000 1.402 49 G HN 0.282 8.604 8.290 0.054 0.000 0.618 50 F N -1.452 118.484 119.950 -0.024 0.000 2.682 50 F HA -0.330 4.165 4.527 -0.152 -0.059 0.328 50 F C -1.151 174.604 175.800 -0.075 0.000 1.207 50 F CA 0.303 58.236 58.000 -0.112 0.000 1.379 50 F CB 0.133 38.997 39.000 -0.226 0.000 1.100 50 F HN -0.830 7.631 8.300 0.404 0.082 0.621 51 L N -1.700 119.524 121.223 0.003 0.000 2.391 51 L HA 0.341 4.589 4.340 -0.153 0.000 0.266 51 L C -0.259 176.610 176.870 -0.001 0.000 1.035 51 L CA -1.166 53.635 54.840 -0.064 0.000 0.877 51 L CB 1.983 44.012 42.059 -0.050 0.000 1.504 51 L HN 0.524 8.687 8.230 0.066 0.107 0.503 52 T N -3.380 111.158 114.554 -0.027 0.000 2.963 52 T HA 0.138 4.452 4.350 -0.060 0.000 0.328 52 T C -0.702 174.000 174.700 0.002 0.000 1.048 52 T CA -1.353 60.730 62.100 -0.030 0.000 1.033 52 T CB 0.580 69.438 68.868 -0.017 0.000 1.010 52 T HN -0.227 7.998 8.240 -0.025 0.000 0.469 53 E N 5.600 125.796 120.200 -0.006 0.000 2.369 53 E HA 0.013 4.367 4.350 0.007 0.000 0.255 53 E C 1.538 178.157 176.600 0.031 0.000 1.172 53 E CA -1.152 55.252 56.400 0.007 0.000 0.932 53 E CB 1.220 30.915 29.700 -0.007 0.000 1.040 53 E HN 0.520 8.786 8.360 -0.026 0.078 0.454 54 R N 0.684 121.203 120.500 0.031 0.000 2.196 54 R HA -0.293 4.075 4.340 0.047 0.000 0.234 54 R C 0.101 176.434 176.300 0.056 0.000 1.113 54 R CA 2.791 58.916 56.100 0.042 0.000 0.899 54 R CB -0.245 30.073 30.300 0.031 0.000 0.863 54 R HN 0.323 8.606 8.270 0.021 0.000 0.430 55 D N -2.426 118.005 120.400 0.052 0.000 2.623 55 D HA 0.224 4.913 4.640 0.083 0.000 0.252 55 D C -1.791 174.554 176.300 0.076 0.000 1.294 55 D CA -0.209 53.831 54.000 0.067 0.000 0.824 55 D CB 0.229 41.063 40.800 0.056 0.000 1.070 55 D HN 0.040 8.433 8.370 0.039 0.000 0.487 56 D N -2.217 118.219 120.400 0.059 0.000 2.665 56 D HA 0.207 4.902 4.640 0.092 0.000 0.287 56 D C -2.305 173.989 176.300 -0.011 0.000 1.266 56 D CA -0.497 53.529 54.000 0.043 0.000 0.830 56 D CB 4.099 44.908 40.800 0.015 0.000 1.356 56 D HN -0.958 7.252 8.370 0.047 0.189 0.437 57 I N -5.516 114.999 120.570 -0.092 0.000 2.822 57 I HA 0.316 4.416 4.170 -0.116 0.000 0.312 57 I C -2.143 173.863 176.117 -0.186 0.000 1.011 57 I CA -1.528 59.660 61.300 -0.186 0.000 1.105 57 I CB 2.217 39.952 38.000 -0.442 0.000 1.291 57 I HN 0.143 8.297 8.210 -0.094 0.000 0.474 58 L N -3.434 117.692 121.223 -0.161 0.000 2.630 58 L HA 0.530 4.765 4.340 -0.175 0.000 0.258 58 L C -1.195 175.603 176.870 -0.121 0.000 1.072 58 L CA -1.702 53.053 54.840 -0.141 0.000 0.885 58 L CB 4.937 46.945 42.059 -0.086 0.000 1.502 58 L HN -0.525 7.633 8.230 -0.120 0.000 0.406 59 C N -2.806 116.429 119.300 -0.108 0.000 2.399 59 C HA 0.604 5.027 4.460 -0.062 0.000 0.348 59 C C -0.833 174.124 174.990 -0.054 0.000 1.183 59 C CA -3.384 55.586 59.018 -0.081 0.000 2.023 59 C CB 0.648 28.331 27.740 -0.095 0.000 2.361 59 C HN 0.241 8.407 8.230 -0.107 0.000 0.521 60 P HA -0.366 4.030 4.420 -0.039 0.000 0.216 60 P C 0.878 178.158 177.300 -0.034 0.000 1.154 60 P CA 3.432 66.510 63.100 -0.036 0.000 0.865 60 P CB 0.137 31.819 31.700 -0.030 0.000 0.789 61 D N -2.544 117.835 120.400 -0.035 0.000 2.092 61 D HA -0.233 4.391 4.640 -0.027 0.000 0.193 61 D C 1.705 177.985 176.300 -0.033 0.000 0.994 61 D CA 2.935 56.916 54.000 -0.032 0.000 0.828 61 D CB -0.501 40.279 40.800 -0.033 0.000 0.963 61 D HN -0.061 8.272 8.370 -0.038 0.014 0.450 62 C N -0.632 118.644 119.300 -0.041 0.000 2.508 62 C HA -0.212 4.228 4.460 -0.034 0.000 0.280 62 C C 2.987 177.956 174.990 -0.035 0.000 1.262 62 C CA 3.597 62.592 59.018 -0.039 0.000 1.706 62 C CB -1.179 26.531 27.740 -0.050 0.000 2.078 62 C HN -0.702 7.499 8.230 -0.048 0.000 0.480 63 G N -0.270 108.507 108.800 -0.039 0.000 2.503 63 G HA2 -0.407 3.534 3.960 -0.031 0.000 0.221 63 G HA3 -0.407 3.531 3.960 -0.036 0.000 0.221 63 G C 1.081 175.965 174.900 -0.026 0.000 1.131 63 G CA 2.043 47.123 45.100 -0.033 0.000 0.756 63 G HN 0.544 8.806 8.290 -0.046 0.000 0.572 64 K N -0.763 119.622 120.400 -0.026 0.000 2.097 64 K HA -0.160 4.148 4.320 -0.020 0.000 0.205 64 K C 0.614 177.203 176.600 -0.018 0.000 1.050 64 K CA 2.195 58.469 56.287 -0.021 0.000 0.938 64 K CB 0.194 32.681 32.500 -0.021 0.000 0.718 64 K HN -0.428 7.687 8.250 -0.029 0.117 0.442 65 D N -1.381 119.008 120.400 -0.020 0.000 3.123 65 D HA 0.102 4.734 4.640 -0.015 0.000 0.305 65 D C -1.698 174.592 176.300 -0.017 0.000 1.373 65 D CA -1.301 52.689 54.000 -0.017 0.000 0.889 65 D CB -0.111 40.679 40.800 -0.017 0.000 1.070 65 D HN -0.387 7.870 8.370 -0.023 0.099 0.494 66 I N 1.046 121.606 120.570 -0.017 0.000 2.436 66 I HA -0.069 4.090 4.170 -0.018 0.000 0.289 66 I C 1.142 177.252 176.117 -0.012 0.000 1.083 66 I CA -0.433 60.858 61.300 -0.016 0.000 1.372 66 I CB -0.772 37.219 38.000 -0.015 0.000 1.408 66 I HN -0.572 7.566 8.210 -0.016 0.062 0.516 67 S N 7.763 123.456 115.700 -0.012 0.000 2.380 67 S HA -0.330 4.134 4.470 -0.009 0.000 0.229 67 S C 0.489 175.085 174.600 -0.007 0.000 1.043 67 S CA 2.166 60.361 58.200 -0.009 0.000 1.038 67 S CB 0.294 63.489 63.200 -0.009 0.000 0.872 67 S HN 0.445 8.747 8.310 -0.014 0.000 0.456 68 G N -0.179 108.617 108.800 -0.007 0.000 2.697 68 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.240 68 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.240 68 G C -2.588 172.310 174.900 -0.003 0.000 1.346 68 G CA -0.851 44.246 45.100 -0.004 0.000 0.887 68 G HN -0.562 7.714 8.290 -0.008 0.009 0.569 69 P HA 0.053 4.472 4.420 -0.000 0.000 0.288 69 P C -0.959 176.340 177.300 -0.001 0.000 1.291 69 P CA -1.043 62.057 63.100 -0.000 0.000 0.766 69 P CB 0.857 32.558 31.700 0.001 0.000 1.242 70 S N -0.203 115.497 115.700 -0.000 0.000 2.671 70 S HA -0.157 4.312 4.470 -0.001 0.000 0.331 70 S C -0.607 173.993 174.600 -0.001 0.000 1.182 70 S CA 1.218 59.418 58.200 -0.001 0.000 1.276 70 S CB -0.845 62.354 63.200 -0.000 0.000 1.360 70 S HN 0.087 8.397 8.310 0.000 0.000 0.563 71 S N 4.813 120.512 115.700 -0.002 0.000 2.732 71 S HA 0.426 4.895 4.470 -0.001 0.000 0.293 71 S C 0.176 174.775 174.600 -0.002 0.000 1.159 71 S CA -1.000 57.199 58.200 -0.002 0.000 0.847 71 S CB 1.160 64.359 63.200 -0.002 0.000 1.169 71 S HN -0.254 8.055 8.310 -0.002 0.000 0.501 72 G N 0.000 108.799 108.800 -0.002 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 72 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 72 G HN 0.000 8.289 8.290 -0.002 0.000 0.925