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 2dam_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAPE ERDLTQEQTE KLLQFQDLTG IESMDQCRHT LEQHNWNIEA DATA SEQUENCE AVQDRLNEQE GSGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 2.534 118.236 115.700 0.003 0.000 2.406 2 S HA 0.195 4.667 4.470 0.003 0.000 0.224 2 S C -0.642 173.960 174.600 0.003 0.000 1.426 2 S CA 0.060 58.261 58.200 0.003 0.000 1.179 2 S CB -0.092 63.109 63.200 0.002 0.000 1.042 2 S HN -0.044 8.268 8.310 0.003 0.000 0.479 3 S N 2.150 117.852 115.700 0.003 0.000 3.305 3 S HA -0.178 4.293 4.470 0.003 0.000 0.392 3 S C -0.386 174.215 174.600 0.003 0.000 0.833 3 S CA 0.787 58.989 58.200 0.003 0.000 1.355 3 S CB 0.323 63.525 63.200 0.002 0.000 1.105 3 S HN 0.297 8.609 8.310 0.003 0.000 0.614 4 G N 2.090 110.891 108.800 0.003 0.000 4.184 4 G HA2 -0.058 3.903 3.960 0.002 0.000 0.282 4 G HA3 -0.058 3.904 3.960 0.003 0.000 0.282 4 G C -0.868 174.034 174.900 0.003 0.000 1.223 4 G CA 0.011 45.112 45.100 0.003 0.000 0.773 4 G HN -0.272 8.020 8.290 0.003 0.000 0.519 5 S N 2.251 117.952 115.700 0.002 0.000 2.594 5 S HA 0.193 4.665 4.470 0.003 0.000 0.322 5 S C -0.524 174.077 174.600 0.001 0.000 1.085 5 S CA -0.635 57.566 58.200 0.002 0.000 1.116 5 S CB 0.712 63.914 63.200 0.003 0.000 0.979 5 S HN -0.287 8.024 8.310 0.002 0.000 0.465 6 S N 5.513 121.213 115.700 0.001 0.000 2.438 6 S HA 0.284 4.754 4.470 0.000 0.000 0.293 6 S C -0.265 174.335 174.600 -0.001 0.000 1.141 6 S CA -0.005 58.195 58.200 -0.000 0.000 1.080 6 S CB 0.174 63.374 63.200 -0.000 0.000 0.978 6 S HN 0.487 8.798 8.310 0.001 0.000 0.479 7 G N 4.367 113.166 108.800 -0.002 0.000 2.356 7 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.281 7 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.281 7 G C -2.362 172.537 174.900 -0.002 0.000 1.246 7 G CA 0.106 45.205 45.100 -0.003 0.000 0.889 7 G HN -0.000 8.289 8.290 -0.001 0.000 0.486 8 A N -0.071 122.748 122.820 -0.002 0.000 2.322 8 A HA 0.517 4.837 4.320 -0.001 0.000 0.327 8 A C -1.984 175.600 177.584 0.000 0.000 1.134 8 A CA -1.334 50.703 52.037 -0.001 0.000 0.831 8 A CB 0.859 19.858 19.000 -0.002 0.000 1.288 8 A HN 0.200 8.348 8.150 -0.003 0.000 0.472 9 P HA 0.149 4.570 4.420 0.002 0.000 0.226 9 P C -1.582 175.719 177.300 0.002 0.000 1.783 9 P CA 0.025 63.126 63.100 0.001 0.000 0.980 9 P CB -1.021 30.680 31.700 0.001 0.000 1.967 10 E N 0.977 121.179 120.200 0.002 0.000 2.339 10 E HA 0.264 4.615 4.350 0.003 0.000 0.262 10 E C -1.260 175.343 176.600 0.005 0.000 0.934 10 E CA -0.726 55.676 56.400 0.003 0.000 0.802 10 E CB 3.171 32.873 29.700 0.003 0.000 1.275 10 E HN 0.081 8.372 8.360 0.002 0.069 0.427 11 E N 0.535 120.739 120.200 0.006 0.000 2.287 11 E HA 0.238 4.593 4.350 0.009 0.000 0.274 11 E C -1.671 174.935 176.600 0.011 0.000 0.896 11 E CA -0.156 56.249 56.400 0.008 0.000 0.788 11 E CB 1.934 31.638 29.700 0.007 0.000 1.244 11 E HN 0.247 8.610 8.360 0.006 0.000 0.408 12 R N 3.536 124.047 120.500 0.017 0.000 2.371 12 R HA 0.197 4.549 4.340 0.020 0.000 0.312 12 R C -1.080 175.238 176.300 0.030 0.000 0.980 12 R CA -0.366 55.749 56.100 0.025 0.000 0.867 12 R CB 0.576 30.896 30.300 0.034 0.000 1.163 12 R HN 0.327 8.608 8.270 0.018 0.000 0.492 13 D N 3.680 124.092 120.400 0.020 0.000 2.217 13 D HA 0.248 4.904 4.640 0.026 0.000 0.243 13 D C -0.568 175.735 176.300 0.005 0.000 1.054 13 D CA -0.338 53.672 54.000 0.016 0.000 0.838 13 D CB 1.249 42.051 40.800 0.004 0.000 1.162 13 D HN 0.048 8.426 8.370 0.012 0.000 0.472 14 L N 2.530 123.759 121.223 0.009 0.000 2.448 14 L HA 0.250 4.553 4.340 -0.062 0.000 0.258 14 L C 0.850 177.673 176.870 -0.079 0.000 1.104 14 L CA -0.862 53.954 54.840 -0.040 0.000 0.800 14 L CB 1.226 43.287 42.059 0.004 0.000 1.241 14 L HN 0.346 8.593 8.230 0.028 0.000 0.472 15 T N -2.690 111.770 114.554 -0.156 0.000 2.934 15 T HA 0.214 4.511 4.350 -0.088 0.000 0.283 15 T C 0.429 175.058 174.700 -0.119 0.000 1.005 15 T CA -1.904 60.116 62.100 -0.133 0.000 1.041 15 T CB 2.653 71.423 68.868 -0.163 0.000 1.042 15 T HN 0.048 8.298 8.240 -0.256 -0.164 0.505 16 Q N 2.551 122.304 119.800 -0.078 0.000 2.012 16 Q HA -0.488 3.831 4.340 -0.034 0.000 0.211 16 Q C 2.012 177.973 176.000 -0.065 0.000 1.009 16 Q CA 5.237 61.008 55.803 -0.052 0.000 0.866 16 Q CB -0.425 28.290 28.738 -0.038 0.000 0.945 16 Q HN 0.609 8.839 8.270 -0.067 0.000 0.414 17 E N -1.294 118.853 120.200 -0.088 0.000 2.055 17 E HA -0.460 3.860 4.350 -0.050 0.000 0.209 17 E C 2.545 179.072 176.600 -0.121 0.000 1.036 17 E CA 3.588 59.933 56.400 -0.092 0.000 0.849 17 E CB -0.380 29.253 29.700 -0.111 0.000 0.767 17 E HN 0.171 8.477 8.360 -0.090 0.000 0.461 18 Q N -1.792 117.840 119.800 -0.280 0.000 1.998 18 Q HA -0.406 3.648 4.340 -0.477 0.000 0.209 18 Q C 2.748 178.693 176.000 -0.093 0.000 1.002 18 Q CA 2.965 58.463 55.803 -0.508 0.000 0.858 18 Q CB -0.093 27.960 28.738 -1.141 0.000 0.932 18 Q HN -0.646 7.432 8.270 -0.320 0.000 0.416 19 T N 1.663 116.185 114.554 -0.054 0.000 2.594 19 T HA -0.502 3.948 4.350 0.167 0.000 0.266 19 T C 2.048 176.817 174.700 0.116 0.000 1.070 19 T CA 4.714 66.863 62.100 0.081 0.000 1.166 19 T CB -0.504 68.384 68.868 0.033 0.000 0.862 19 T HN 0.351 8.406 8.240 -0.128 0.109 0.436 20 E N 1.052 121.290 120.200 0.064 0.000 2.048 20 E HA -0.457 3.935 4.350 0.070 0.000 0.202 20 E C 2.256 178.928 176.600 0.121 0.000 1.021 20 E CA 3.275 59.719 56.400 0.074 0.000 0.825 20 E CB -0.180 29.545 29.700 0.041 0.000 0.756 20 E HN 0.022 8.396 8.360 0.023 0.000 0.454 21 K N -0.762 119.726 120.400 0.146 0.000 2.077 21 K HA -0.386 4.030 4.320 0.161 0.000 0.213 21 K C 2.387 179.140 176.600 0.255 0.000 1.051 21 K CA 3.321 59.734 56.287 0.209 0.000 0.929 21 K CB -0.186 32.482 32.500 0.279 0.000 0.715 21 K HN -0.399 7.915 8.250 0.106 0.000 0.451 22 L N -1.104 120.309 121.223 0.317 0.000 1.971 22 L HA -0.439 4.050 4.340 0.248 0.000 0.215 22 L C 1.856 178.859 176.870 0.221 0.000 1.072 22 L CA 3.232 58.236 54.840 0.274 0.000 0.758 22 L CB -0.223 42.007 42.059 0.285 0.000 0.889 22 L HN -0.109 8.277 8.230 0.380 0.072 0.433 23 L N -3.116 118.206 121.223 0.164 0.000 2.010 23 L HA -0.528 3.873 4.340 0.102 0.000 0.219 23 L C 2.752 179.690 176.870 0.113 0.000 1.077 23 L CA 2.960 57.869 54.840 0.115 0.000 0.773 23 L CB -1.313 40.797 42.059 0.086 0.000 0.892 23 L HN -0.301 8.024 8.230 0.159 0.000 0.436 24 Q N -1.978 117.899 119.800 0.129 0.000 1.956 24 Q HA -0.431 3.955 4.340 0.077 0.000 0.208 24 Q C 2.461 178.543 176.000 0.136 0.000 0.998 24 Q CA 3.434 59.307 55.803 0.117 0.000 0.855 24 Q CB -0.146 28.667 28.738 0.126 0.000 0.928 24 Q HN -0.359 8.005 8.270 0.137 -0.012 0.418 25 F N 0.739 120.706 119.950 0.029 0.000 2.045 25 F HA -0.547 3.979 4.527 -0.001 0.000 0.297 25 F C 1.997 177.798 175.800 0.001 0.000 1.114 25 F CA 3.518 61.522 58.000 0.007 0.000 1.207 25 F CB -0.212 38.785 39.000 -0.004 0.000 0.964 25 F HN 0.018 8.523 8.300 0.343 0.000 0.486 26 Q N -0.350 119.516 119.800 0.109 0.000 2.047 26 Q HA -0.531 3.777 4.340 -0.053 0.000 0.211 26 Q C 2.554 178.503 176.000 -0.084 0.000 1.005 26 Q CA 3.452 59.253 55.803 -0.004 0.000 0.866 26 Q CB -0.273 28.509 28.738 0.073 0.000 0.938 26 Q HN 0.559 8.882 8.270 0.274 0.111 0.414 27 D N -0.585 119.796 120.400 -0.032 0.000 2.087 27 D HA -0.271 4.348 4.640 -0.036 0.000 0.192 27 D C 2.377 178.625 176.300 -0.087 0.000 0.993 27 D CA 2.828 56.803 54.000 -0.041 0.000 0.828 27 D CB -0.001 40.794 40.800 -0.009 0.000 0.968 27 D HN -0.282 8.097 8.370 0.016 0.000 0.448 28 L N -2.177 118.984 121.223 -0.103 0.000 1.944 28 L HA -0.385 3.902 4.340 -0.088 0.000 0.218 28 L C 2.327 179.066 176.870 -0.218 0.000 1.075 28 L CA 2.953 57.711 54.840 -0.136 0.000 0.767 28 L CB 0.116 42.106 42.059 -0.114 0.000 0.890 28 L HN 0.348 8.428 8.230 -0.067 0.110 0.434 29 T N -4.862 109.445 114.554 -0.411 0.000 2.529 29 T HA -0.331 3.807 4.350 -0.353 0.000 0.261 29 T C 1.702 176.257 174.700 -0.241 0.000 1.110 29 T CA 2.571 64.409 62.100 -0.438 0.000 1.192 29 T CB 0.258 68.624 68.868 -0.836 0.000 0.864 29 T HN 0.332 8.112 8.240 -0.586 0.108 0.407 30 G N 1.520 110.196 108.800 -0.207 0.000 2.164 30 G HA2 -0.257 3.686 3.960 -0.089 0.000 0.154 30 G HA3 -0.257 3.645 3.960 -0.098 0.000 0.154 30 G C -0.535 174.316 174.900 -0.083 0.000 1.014 30 G CA -0.440 44.592 45.100 -0.113 0.000 0.683 30 G HN 0.159 8.216 8.290 -0.249 0.084 0.500 31 I N 0.531 121.043 120.570 -0.097 0.000 2.696 31 I HA -0.153 3.996 4.170 -0.036 0.000 0.284 31 I C 0.142 176.252 176.117 -0.011 0.000 1.129 31 I CA 0.511 61.787 61.300 -0.041 0.000 1.410 31 I CB 0.725 38.715 38.000 -0.017 0.000 1.399 31 I HN -0.713 7.401 8.210 -0.160 0.000 0.579 32 E N 5.063 125.265 120.200 0.002 0.000 2.065 32 E HA -0.101 4.253 4.350 0.008 0.000 0.191 32 E C 0.297 176.911 176.600 0.023 0.000 0.960 32 E CA 0.817 57.223 56.400 0.010 0.000 0.824 32 E CB 0.709 30.412 29.700 0.006 0.000 0.793 32 E HN 0.233 8.594 8.360 0.002 0.000 0.459 33 S N 2.395 118.111 115.700 0.027 0.000 2.519 33 S HA -0.150 4.337 4.470 0.027 0.000 0.310 33 S C 0.812 175.440 174.600 0.046 0.000 1.201 33 S CA 0.865 59.084 58.200 0.033 0.000 1.179 33 S CB -0.424 62.796 63.200 0.033 0.000 1.104 33 S HN -0.076 8.248 8.310 0.023 0.000 0.527 34 M N 8.056 127.684 119.600 0.045 0.000 2.103 34 M HA -0.498 4.026 4.480 0.073 0.000 0.255 34 M C 0.872 177.203 176.300 0.052 0.000 1.074 34 M CA 4.441 59.776 55.300 0.058 0.000 1.090 34 M CB -0.155 32.478 32.600 0.055 0.000 1.325 34 M HN 0.326 8.639 8.290 0.038 0.000 0.403 35 D N -3.332 117.087 120.400 0.032 0.000 2.126 35 D HA -0.384 4.253 4.640 -0.005 0.000 0.190 35 D C 2.638 178.961 176.300 0.038 0.000 1.001 35 D CA 3.838 57.842 54.000 0.007 0.000 0.841 35 D CB -0.738 40.052 40.800 -0.017 0.000 0.949 35 D HN 0.279 8.671 8.370 0.028 -0.006 0.446 36 Q N -1.009 118.836 119.800 0.075 0.000 2.133 36 Q HA -0.361 4.100 4.340 0.201 0.000 0.208 36 Q C 2.485 178.578 176.000 0.156 0.000 0.991 36 Q CA 3.294 59.178 55.803 0.135 0.000 0.867 36 Q CB -0.754 28.045 28.738 0.103 0.000 0.911 36 Q HN -0.232 8.003 8.270 0.058 0.069 0.417 37 C N -0.213 119.176 119.300 0.149 0.000 2.581 37 C HA -0.321 4.446 4.460 0.511 0.000 0.287 37 C C 2.025 176.983 174.990 -0.053 0.000 1.241 37 C CA 3.361 62.526 59.018 0.244 0.000 1.747 37 C CB -1.013 26.899 27.740 0.288 0.000 2.090 37 C HN -0.442 7.762 8.230 0.117 0.096 0.460 38 R N -0.423 119.988 120.500 -0.148 0.000 2.174 38 R HA -0.510 3.362 4.340 -0.780 0.000 0.253 38 R C 1.743 177.818 176.300 -0.375 0.000 1.165 38 R CA 3.301 59.140 56.100 -0.435 0.000 0.984 38 R CB -0.418 29.733 30.300 -0.248 0.000 0.873 38 R HN -0.297 7.946 8.270 -0.044 0.000 0.456 39 H N -0.368 118.554 119.070 -0.247 0.000 2.280 39 H HA -0.409 4.040 4.556 -0.179 0.000 0.294 39 H C 2.226 177.417 175.328 -0.228 0.000 1.064 39 H CA 3.453 59.390 56.048 -0.184 0.000 1.208 39 H CB 0.200 29.913 29.762 -0.082 0.000 1.365 39 H HN 0.493 8.583 8.280 0.036 0.212 0.511 40 T N 1.378 115.856 114.554 -0.126 0.000 2.760 40 T HA -0.402 3.841 4.350 -0.179 0.000 0.269 40 T C 1.999 176.509 174.700 -0.316 0.000 1.047 40 T CA 5.747 67.735 62.100 -0.186 0.000 1.139 40 T CB -0.041 68.820 68.868 -0.011 0.000 0.855 40 T HN -0.468 7.764 8.240 -0.013 0.000 0.471 41 L N 1.146 122.020 121.223 -0.583 0.000 1.982 41 L HA -0.508 3.475 4.340 -0.594 0.000 0.206 41 L C 1.648 178.182 176.870 -0.560 0.000 1.078 41 L CA 3.767 58.172 54.840 -0.726 0.000 0.749 41 L CB -0.295 41.082 42.059 -1.136 0.000 0.894 41 L HN -0.239 7.515 8.230 -0.609 0.111 0.436 42 E N -1.832 117.941 120.200 -0.712 0.000 2.113 42 E HA -0.511 3.587 4.350 -0.419 0.000 0.210 42 E C 3.070 179.594 176.600 -0.125 0.000 1.040 42 E CA 3.172 59.348 56.400 -0.372 0.000 0.847 42 E CB -0.581 29.010 29.700 -0.182 0.000 0.755 42 E HN 0.465 8.191 8.360 -0.859 0.119 0.459 43 Q N -2.187 117.545 119.800 -0.112 0.000 1.985 43 Q HA -0.303 4.002 4.340 -0.059 0.000 0.207 43 Q C 2.350 178.286 176.000 -0.105 0.000 0.996 43 Q CA 2.833 58.578 55.803 -0.096 0.000 0.851 43 Q CB -0.081 28.570 28.738 -0.145 0.000 0.921 43 Q HN -0.033 8.169 8.270 -0.127 -0.008 0.418 44 H N -4.596 114.402 119.070 -0.120 0.000 2.545 44 H HA -0.061 4.463 4.556 -0.053 0.000 0.282 44 H C -0.382 174.923 175.328 -0.039 0.000 1.020 44 H CA 1.243 57.243 56.048 -0.080 0.000 1.243 44 H CB 0.509 30.212 29.762 -0.098 0.000 1.377 44 H HN -0.737 7.548 8.280 0.008 0.000 0.581 45 N N -2.170 116.563 118.700 0.055 0.000 3.050 45 N HA -0.378 4.577 4.740 0.152 -0.124 0.249 45 N C -1.790 173.858 175.510 0.229 0.000 1.096 45 N CA 0.392 53.522 53.050 0.133 0.000 0.669 45 N CB -1.949 36.608 38.487 0.118 0.000 1.013 45 N HN 0.105 8.262 8.380 -0.022 0.210 0.569 46 W N -5.202 116.078 121.300 -0.033 0.000 6.905 46 W HA -0.420 4.169 4.660 -0.119 0.000 0.419 46 W C -1.428 175.057 176.519 -0.057 0.000 1.653 46 W CA 1.145 58.450 57.345 -0.067 0.000 1.131 46 W CB -2.132 27.301 29.460 -0.044 0.000 2.876 46 W HN -0.005 7.986 8.180 -0.208 0.065 1.563 47 N N -0.805 117.919 118.700 0.039 0.000 2.904 47 N HA 0.286 5.064 4.740 0.063 0.000 0.257 47 N C 0.128 175.593 175.510 -0.076 0.000 1.363 47 N CA -1.270 51.790 53.050 0.018 0.000 0.856 47 N CB 0.015 38.525 38.487 0.038 0.000 1.166 47 N HN -0.328 8.019 8.380 -0.055 0.000 0.499 48 I N 2.176 122.725 120.570 -0.036 0.000 2.143 48 I HA -0.634 3.497 4.170 -0.065 0.000 0.245 48 I C 1.237 177.370 176.117 0.027 0.000 1.068 48 I CA 4.577 65.889 61.300 0.019 0.000 1.326 48 I CB -0.174 37.904 38.000 0.131 0.000 1.028 48 I HN 0.194 8.417 8.210 0.023 0.000 0.412 49 E N -0.539 119.662 120.200 0.002 0.000 2.114 49 E HA -0.463 3.891 4.350 0.007 0.000 0.199 49 E C 1.544 178.086 176.600 -0.096 0.000 1.008 49 E CA 3.548 59.936 56.400 -0.020 0.000 0.810 49 E CB -0.626 29.067 29.700 -0.011 0.000 0.739 49 E HN 0.223 8.598 8.360 0.014 -0.007 0.456 50 A N -1.524 121.166 122.820 -0.217 0.000 1.862 50 A HA -0.027 4.065 4.320 -0.380 0.000 0.211 50 A C 1.920 179.111 177.584 -0.654 0.000 1.220 50 A CA 2.418 54.120 52.037 -0.558 0.000 0.616 50 A CB -0.638 17.876 19.000 -0.810 0.000 0.878 50 A HN 0.179 8.115 8.150 -0.175 0.108 0.453 51 A N 0.040 122.563 122.820 -0.495 0.000 1.940 51 A HA -0.376 3.855 4.320 -0.147 0.000 0.221 51 A C 2.172 179.865 177.584 0.182 0.000 1.190 51 A CA 3.005 54.917 52.037 -0.207 0.000 0.647 51 A CB -0.874 17.825 19.000 -0.502 0.000 0.821 51 A HN 0.605 8.395 8.150 -0.400 0.119 0.457 52 V N -1.865 118.195 119.914 0.244 0.000 2.255 52 V HA -0.548 3.762 4.120 0.317 0.000 0.247 52 V C 2.233 178.363 176.094 0.059 0.000 1.051 52 V CA 4.782 67.213 62.300 0.219 0.000 1.018 52 V CB -0.913 30.983 31.823 0.122 0.000 0.641 52 V HN 0.787 8.912 8.190 0.118 0.135 0.445 53 Q N -0.843 118.947 119.800 -0.018 0.000 2.020 53 Q HA -0.304 4.029 4.340 -0.011 0.000 0.202 53 Q C 2.275 178.277 176.000 0.004 0.000 0.982 53 Q CA 3.110 58.897 55.803 -0.025 0.000 0.838 53 Q CB -0.924 27.782 28.738 -0.053 0.000 0.899 53 Q HN -0.350 7.802 8.270 -0.067 0.078 0.423 54 D N -1.507 118.894 120.400 0.001 0.000 2.221 54 D HA -0.332 4.371 4.640 0.104 0.000 0.204 54 D C 2.581 178.929 176.300 0.080 0.000 0.982 54 D CA 3.065 57.123 54.000 0.098 0.000 0.857 54 D CB 0.256 41.206 40.800 0.250 0.000 0.934 54 D HN 0.382 8.566 8.370 -0.121 0.113 0.475 55 R N 0.155 120.710 120.500 0.093 0.000 2.062 55 R HA -0.177 4.217 4.340 0.090 0.000 0.226 55 R C 1.563 177.871 176.300 0.014 0.000 1.125 55 R CA 1.793 57.941 56.100 0.081 0.000 0.966 55 R CB -0.498 29.864 30.300 0.104 0.000 0.861 55 R HN -0.159 7.929 8.270 0.101 0.243 0.433 56 L N -1.419 119.804 121.223 0.000 0.000 2.023 56 L HA -0.255 4.069 4.340 -0.027 0.000 0.205 56 L C 2.047 178.915 176.870 -0.003 0.000 1.073 56 L CA 2.948 57.779 54.840 -0.015 0.000 0.745 56 L CB -0.172 41.874 42.059 -0.022 0.000 0.900 56 L HN 0.171 8.236 8.230 0.008 0.170 0.435 57 N N -1.978 116.726 118.700 0.006 0.000 2.049 57 N HA -0.344 4.399 4.740 0.005 0.000 0.198 57 N C 0.124 175.639 175.510 0.008 0.000 1.030 57 N CA 2.708 55.764 53.050 0.010 0.000 0.870 57 N CB 0.133 38.634 38.487 0.022 0.000 1.045 57 N HN 0.425 8.694 8.380 0.009 0.117 0.434 58 E N 1.620 121.827 120.200 0.012 0.000 1.791 58 E HA -0.114 4.239 4.350 0.004 0.000 0.263 58 E C -1.165 175.434 176.600 -0.001 0.000 1.213 58 E CA -0.127 56.276 56.400 0.006 0.000 0.991 58 E CB -0.848 28.856 29.700 0.007 0.000 1.068 58 E HN -0.709 7.675 8.360 0.020 -0.012 0.417 59 Q N 2.206 122.004 119.800 -0.003 0.000 2.915 59 Q HA -0.354 3.982 4.340 -0.007 0.000 0.119 59 Q C -2.348 173.645 176.000 -0.012 0.000 1.545 59 Q CA 1.172 56.970 55.803 -0.007 0.000 0.443 59 Q CB -0.017 28.717 28.738 -0.007 0.000 0.637 59 Q HN -0.068 8.201 8.270 -0.002 0.000 0.319 60 E N 3.369 123.561 120.200 -0.014 0.000 2.244 60 E HA 0.266 4.601 4.350 -0.025 0.000 0.266 60 E C -0.695 175.894 176.600 -0.020 0.000 0.914 60 E CA -1.216 55.172 56.400 -0.020 0.000 0.794 60 E CB 1.925 31.614 29.700 -0.018 0.000 1.210 60 E HN -0.063 8.291 8.360 -0.011 0.000 0.414 61 G N 2.555 111.340 108.800 -0.025 0.000 2.484 61 G HA2 -0.212 3.736 3.960 -0.021 0.000 0.215 61 G HA3 -0.212 3.732 3.960 -0.027 0.000 0.215 61 G C -0.173 174.716 174.900 -0.018 0.000 1.219 61 G CA 0.759 45.846 45.100 -0.023 0.000 0.791 61 G HN 0.302 8.573 8.290 -0.032 0.000 0.550 62 S N -0.890 114.798 115.700 -0.019 0.000 2.626 62 S HA 0.083 4.545 4.470 -0.013 0.000 0.275 62 S C -1.204 173.387 174.600 -0.015 0.000 1.175 62 S CA 0.672 58.863 58.200 -0.015 0.000 0.982 62 S CB 0.863 64.055 63.200 -0.014 0.000 1.093 62 S HN -0.426 7.870 8.310 -0.023 0.000 0.472 63 G N 5.446 114.238 108.800 -0.013 0.000 3.017 63 G HA2 -0.105 3.849 3.960 -0.010 0.000 0.680 63 G HA3 -0.105 3.847 3.960 -0.013 0.000 0.680 63 G C -1.727 173.166 174.900 -0.011 0.000 1.179 63 G CA -0.814 44.279 45.100 -0.012 0.000 1.142 63 G HN 0.067 8.351 8.290 -0.011 0.000 0.489 64 P HA 0.094 4.723 4.420 -0.008 -0.213 0.219 64 P C -0.623 176.673 177.300 -0.006 0.000 1.154 64 P CA 0.224 63.319 63.100 -0.007 0.000 0.826 64 P CB 0.805 32.502 31.700 -0.005 0.000 0.795 65 S N -1.865 113.831 115.700 -0.006 0.000 2.569 65 S HA 0.170 4.638 4.470 -0.005 0.000 0.280 65 S C -0.958 173.639 174.600 -0.005 0.000 1.111 65 S CA -0.544 57.653 58.200 -0.005 0.000 0.887 65 S CB 2.236 65.434 63.200 -0.003 0.000 1.095 65 S HN -0.582 7.724 8.310 -0.006 0.000 0.476 66 S N -0.066 115.631 115.700 -0.005 0.000 2.667 66 S HA 0.377 4.844 4.470 -0.005 0.000 0.292 66 S C -0.876 173.722 174.600 -0.003 0.000 1.126 66 S CA -0.396 57.801 58.200 -0.005 0.000 0.881 66 S CB 1.583 64.779 63.200 -0.007 0.000 1.132 66 S HN 0.186 8.493 8.310 -0.004 0.000 0.492 67 G N 0.000 108.798 108.800 -0.003 0.000 5.446 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 67 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 67 G HN 0.000 8.288 8.290 -0.004 0.000 0.925