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 2cor_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEKA RGLGKYICQK CHAIIDEQPL IFKNDPYHPD HFNCANCGKE DATA SEQUENCE LTADARELKG ELYCLPCHDK MGVSGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.220 116.919 115.700 -0.001 0.000 2.448 2 S HA 0.034 4.503 4.470 -0.002 0.000 0.279 2 S C -0.087 174.512 174.600 -0.002 0.000 1.195 2 S CA -0.280 57.919 58.200 -0.002 0.000 1.051 2 S CB 0.818 64.017 63.200 -0.002 0.000 0.948 2 S HN 0.005 8.314 8.310 -0.001 0.000 0.493 3 S N 6.150 121.849 115.700 -0.002 0.000 2.670 3 S HA -0.092 4.377 4.470 -0.001 0.000 0.308 3 S C 0.239 174.838 174.600 -0.002 0.000 1.232 3 S CA 1.201 59.400 58.200 -0.002 0.000 1.126 3 S CB 0.300 63.499 63.200 -0.001 0.000 0.897 3 S HN 0.363 8.673 8.310 -0.002 0.000 0.508 4 G N 6.058 114.857 108.800 -0.002 0.000 2.436 4 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.205 4 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.205 4 G C -1.605 173.294 174.900 -0.002 0.000 1.188 4 G CA -0.462 44.637 45.100 -0.002 0.000 1.267 4 G HN 0.222 8.511 8.290 -0.002 0.000 0.536 5 S N 0.314 116.012 115.700 -0.002 0.000 2.550 5 S HA 0.183 4.651 4.470 -0.002 0.000 0.270 5 S C -1.514 173.085 174.600 -0.003 0.000 1.145 5 S CA -0.037 58.161 58.200 -0.002 0.000 0.852 5 S CB 1.085 64.284 63.200 -0.003 0.000 1.119 5 S HN -0.047 8.262 8.310 -0.002 0.000 0.465 6 S N 2.613 118.311 115.700 -0.003 0.000 2.603 6 S HA 0.644 5.113 4.470 -0.003 0.000 0.274 6 S C -1.989 172.609 174.600 -0.003 0.000 1.168 6 S CA -0.211 57.988 58.200 -0.003 0.000 0.963 6 S CB 0.941 64.140 63.200 -0.003 0.000 1.078 6 S HN 0.348 8.656 8.310 -0.002 0.000 0.477 7 G N 5.905 114.704 108.800 -0.003 0.000 2.327 7 G HA2 -0.029 3.930 3.960 -0.003 0.000 0.234 7 G HA3 -0.029 3.930 3.960 -0.003 0.000 0.234 7 G C -2.548 172.350 174.900 -0.003 0.000 1.884 7 G CA 0.187 45.285 45.100 -0.003 0.000 1.132 7 G HN 0.439 8.727 8.290 -0.003 0.000 0.633 8 E N -1.536 118.661 120.200 -0.004 0.000 2.335 8 E HA 0.274 4.622 4.350 -0.004 0.000 0.280 8 E C -1.706 174.891 176.600 -0.005 0.000 0.918 8 E CA -0.910 55.487 56.400 -0.004 0.000 0.765 8 E CB 2.113 31.810 29.700 -0.005 0.000 1.218 8 E HN -0.059 8.298 8.360 -0.004 0.000 0.425 9 K N 1.094 121.492 120.400 -0.005 0.000 2.508 9 K HA 0.849 5.166 4.320 -0.006 0.000 0.260 9 K C -1.935 174.661 176.600 -0.006 0.000 0.949 9 K CA -1.219 55.065 56.287 -0.005 0.000 0.834 9 K CB 2.681 35.179 32.500 -0.004 0.000 1.365 9 K HN 0.545 8.792 8.250 -0.004 0.000 0.437 10 A N 1.556 124.372 122.820 -0.007 0.000 2.555 10 A HA 0.447 4.763 4.320 -0.006 0.000 0.297 10 A C -1.498 176.081 177.584 -0.008 0.000 1.060 10 A CA -0.639 51.394 52.037 -0.007 0.000 0.710 10 A CB 1.641 20.635 19.000 -0.009 0.000 1.282 10 A HN 0.462 8.608 8.150 -0.007 0.000 0.399 11 R N 1.809 122.305 120.500 -0.007 0.000 2.734 11 R HA 0.142 4.476 4.340 -0.009 0.000 0.395 11 R C 0.196 176.492 176.300 -0.007 0.000 1.096 11 R CA -0.410 55.685 56.100 -0.007 0.000 1.071 11 R CB 1.499 31.796 30.300 -0.004 0.000 1.348 11 R HN 0.605 8.871 8.270 -0.006 0.000 0.600 12 G N 1.121 109.915 108.800 -0.010 0.000 2.924 12 G HA2 0.009 3.966 3.960 -0.005 0.000 0.273 12 G HA3 0.009 3.963 3.960 -0.010 0.000 0.273 12 G C -0.912 173.980 174.900 -0.013 0.000 0.734 12 G CA -0.121 44.974 45.100 -0.009 0.000 2.065 12 G HN 0.190 8.474 8.290 -0.011 0.000 0.580 13 L N 2.058 123.276 121.223 -0.008 0.000 2.454 13 L HA -0.033 4.295 4.340 -0.020 0.000 0.284 13 L C 0.526 177.396 176.870 0.000 0.000 1.139 13 L CA -0.020 54.816 54.840 -0.008 0.000 0.911 13 L CB -1.545 40.514 42.059 -0.000 0.000 1.262 13 L HN -0.043 8.136 8.230 -0.004 0.049 0.453 14 G N 4.534 113.330 108.800 -0.006 0.000 2.992 14 G HA2 0.041 4.011 3.960 0.017 0.000 0.195 14 G HA3 0.041 4.004 3.960 0.005 0.000 0.195 14 G C -1.141 173.776 174.900 0.029 0.000 2.032 14 G CA 0.097 45.203 45.100 0.010 0.000 0.831 14 G HN 0.333 8.609 8.290 -0.022 0.000 0.647 15 K N -1.685 118.734 120.400 0.031 0.000 2.556 15 K HA 0.147 4.555 4.320 0.147 0.000 0.289 15 K C -1.805 174.839 176.600 0.074 0.000 1.040 15 K CA -1.412 54.936 56.287 0.102 0.000 0.894 15 K CB 1.605 34.178 32.500 0.123 0.000 1.547 15 K HN -0.370 7.886 8.250 0.010 0.000 0.417 16 Y N -0.276 120.012 120.300 -0.020 0.000 2.496 16 Y HA -0.122 4.399 4.550 -0.048 0.000 0.334 16 Y C -0.191 175.667 175.900 -0.069 0.000 1.080 16 Y CA 0.396 58.467 58.100 -0.049 0.000 1.355 16 Y CB 0.244 38.669 38.460 -0.059 0.000 1.193 16 Y HN 0.283 8.880 8.280 0.528 0.000 0.523 17 I N 2.753 123.324 120.570 0.003 0.000 2.352 17 I HA -0.103 4.069 4.170 0.003 0.000 0.290 17 I C -0.411 175.634 176.117 -0.120 0.000 1.036 17 I CA -2.128 59.156 61.300 -0.027 0.000 1.336 17 I CB -0.614 37.384 38.000 -0.003 0.000 1.407 17 I HN 0.015 8.189 8.210 -0.060 0.000 0.497 18 C N 8.722 127.909 119.300 -0.189 0.000 2.592 18 C HA -0.257 4.001 4.460 -0.337 0.000 0.408 18 C C 0.951 175.771 174.990 -0.284 0.000 1.436 18 C CA 1.062 59.903 59.018 -0.295 0.000 1.595 18 C CB 0.686 28.164 27.740 -0.436 0.000 2.487 18 C HN 0.105 8.247 8.230 -0.146 0.000 0.610 19 Q N 8.355 127.920 119.800 -0.392 0.000 2.329 19 Q HA -0.058 3.982 4.340 -0.501 0.000 0.208 19 Q C 0.111 176.136 176.000 0.042 0.000 0.934 19 Q CA 0.915 56.505 55.803 -0.355 0.000 0.951 19 Q CB -0.799 27.644 28.738 -0.491 0.000 1.017 19 Q HN 0.347 8.140 8.270 -0.605 0.113 0.490 20 K N -0.962 119.514 120.400 0.126 0.000 2.353 20 K HA 0.105 4.525 4.320 0.168 0.000 0.206 20 K C 0.367 176.994 176.600 0.044 0.000 1.191 20 K CA 0.883 57.270 56.287 0.168 0.000 0.897 20 K CB 0.749 33.402 32.500 0.255 0.000 1.283 20 K HN -0.326 7.825 8.250 0.048 0.128 0.477 21 C N -2.923 116.450 119.300 0.122 0.000 3.183 21 C HA 0.425 4.969 4.460 0.141 0.000 0.285 21 C C 0.334 175.461 174.990 0.227 0.000 1.313 21 C CA -1.294 57.835 59.018 0.184 0.000 1.711 21 C CB -0.481 27.451 27.740 0.319 0.000 2.135 21 C HN -0.414 7.929 8.230 0.188 0.000 0.651 22 H N -0.396 118.744 119.070 0.116 0.000 2.677 22 H HA -0.479 4.267 4.556 0.044 -0.164 0.321 22 H C -1.862 173.517 175.328 0.085 0.000 1.171 22 H CA 1.061 57.152 56.048 0.071 0.000 1.139 22 H CB -2.979 26.815 29.762 0.054 0.000 1.515 22 H HN -0.128 8.016 8.280 -0.134 0.055 0.423 23 A N -3.532 119.397 122.820 0.181 0.000 2.398 23 A HA 0.295 4.710 4.320 0.158 0.000 0.301 23 A C -0.974 176.715 177.584 0.175 0.000 1.041 23 A CA -1.546 50.609 52.037 0.196 0.000 0.711 23 A CB 2.409 21.562 19.000 0.255 0.000 1.240 23 A HN -0.263 7.960 8.150 0.122 0.000 0.420 24 I N 1.737 122.388 120.570 0.135 0.000 3.115 24 I HA -0.304 3.921 4.170 0.091 0.000 0.315 24 I C -0.099 176.134 176.117 0.194 0.000 1.211 24 I CA 1.398 62.770 61.300 0.121 0.000 1.453 24 I CB -0.218 37.839 38.000 0.095 0.000 1.307 24 I HN 0.567 8.847 8.210 0.117 0.000 0.568 25 I N 7.716 128.379 120.570 0.156 0.000 2.692 25 I HA 0.177 4.586 4.170 0.397 0.000 0.285 25 I C -0.305 175.890 176.117 0.130 0.000 1.191 25 I CA -1.600 59.816 61.300 0.192 0.000 1.128 25 I CB -1.060 36.977 38.000 0.060 0.000 1.585 25 I HN -0.138 8.148 8.210 0.127 0.000 0.558 26 D N 3.074 123.540 120.400 0.110 0.000 2.230 26 D HA -0.383 4.296 4.640 0.065 0.000 0.189 26 D C 0.144 176.470 176.300 0.042 0.000 1.006 26 D CA 2.993 57.031 54.000 0.064 0.000 0.853 26 D CB -0.263 40.561 40.800 0.040 0.000 0.959 26 D HN 0.245 8.691 8.370 0.126 0.000 0.449 27 E N -1.064 119.157 120.200 0.036 0.000 2.421 27 E HA -0.137 4.214 4.350 0.001 0.000 0.253 27 E C -1.096 175.499 176.600 -0.010 0.000 1.277 27 E CA -0.812 55.595 56.400 0.011 0.000 0.968 27 E CB 0.341 30.046 29.700 0.007 0.000 1.040 27 E HN -0.404 7.984 8.360 0.046 0.000 0.512 28 Q N 1.081 120.859 119.800 -0.037 0.000 2.262 28 Q HA -0.096 4.158 4.340 -0.143 0.000 0.298 28 Q C -1.473 174.474 176.000 -0.087 0.000 1.083 28 Q CA -0.842 54.907 55.803 -0.089 0.000 0.962 28 Q CB -0.133 28.563 28.738 -0.070 0.000 1.104 28 Q HN 0.247 8.502 8.270 -0.026 0.000 0.376 29 P HA -0.119 4.269 4.420 -0.053 0.000 0.271 29 P C -1.582 175.674 177.300 -0.072 0.000 1.226 29 P CA -0.714 62.299 63.100 -0.146 0.000 0.765 29 P CB 0.825 32.334 31.700 -0.318 0.000 0.835 30 L N 6.005 127.255 121.223 0.045 0.000 2.407 30 L HA 0.119 4.656 4.340 0.067 -0.157 0.282 30 L C -0.939 176.044 176.870 0.187 0.000 1.110 30 L CA -0.701 54.210 54.840 0.119 0.000 0.863 30 L CB 0.365 42.542 42.059 0.197 0.000 1.207 30 L HN 0.505 8.776 8.230 0.069 0.000 0.454 31 I N 6.820 127.470 120.570 0.134 0.000 2.471 31 I HA 0.031 4.483 4.170 0.168 -0.181 0.286 31 I C -0.595 175.701 176.117 0.299 0.000 1.079 31 I CA -0.942 60.460 61.300 0.171 0.000 1.398 31 I CB -1.118 36.932 38.000 0.083 0.000 1.403 31 I HN -0.191 8.064 8.210 0.074 0.000 0.530 32 F N 9.755 129.825 119.950 0.200 0.000 2.585 32 F HA 0.100 4.647 4.527 0.032 0.000 0.319 32 F C -1.853 174.047 175.800 0.167 0.000 1.165 32 F CA -0.866 57.210 58.000 0.126 0.000 0.949 32 F CB 3.829 42.826 39.000 -0.006 0.000 1.218 32 F HN 0.641 9.108 8.300 0.460 0.109 0.453 33 K N 2.898 123.010 120.400 -0.481 0.000 3.117 33 K HA -0.361 3.736 4.320 -0.372 0.000 0.269 33 K C -1.182 175.371 176.600 -0.080 0.000 1.098 33 K CA 0.961 57.041 56.287 -0.344 0.000 0.785 33 K CB -0.889 31.385 32.500 -0.376 0.000 1.242 33 K HN 0.251 8.140 8.250 -0.602 0.000 0.491 34 N N -2.267 116.412 118.700 -0.035 0.000 2.780 34 N HA -0.166 4.578 4.740 0.006 0.000 0.247 34 N C -2.258 173.264 175.510 0.020 0.000 1.076 34 N CA 0.854 53.904 53.050 -0.000 0.000 0.688 34 N CB -0.404 38.073 38.487 -0.016 0.000 0.957 34 N HN -0.163 8.172 8.380 -0.050 0.015 0.551 35 D N -3.134 117.294 120.400 0.046 0.000 2.769 35 D HA 0.233 4.808 4.640 -0.107 0.000 0.219 35 D C -2.513 173.619 176.300 -0.279 0.000 1.245 35 D CA -0.883 53.057 54.000 -0.099 0.000 0.801 35 D CB 2.114 42.876 40.800 -0.064 0.000 1.598 35 D HN -0.226 8.203 8.370 0.099 0.000 0.485 36 P HA 0.042 4.416 4.420 -0.076 0.000 0.271 36 P C -1.804 175.082 177.300 -0.690 0.000 1.216 36 P CA 0.052 62.975 63.100 -0.295 0.000 0.776 36 P CB 0.412 32.060 31.700 -0.088 0.000 0.881 37 Y N -2.653 117.682 120.300 0.058 0.000 2.689 37 Y HA 0.096 4.637 4.550 -0.015 0.000 0.333 37 Y C -1.219 174.685 175.900 0.006 0.000 1.208 37 Y CA -0.921 57.227 58.100 0.080 0.000 1.055 37 Y CB 4.398 43.065 38.460 0.344 0.000 1.304 37 Y HN -0.345 7.887 8.280 0.041 0.072 0.455 38 H N 1.813 121.031 119.070 0.246 0.000 2.620 38 H HA 0.291 4.830 4.556 -0.029 0.000 0.313 38 H C -0.971 174.358 175.328 0.001 0.000 1.075 38 H CA -1.420 54.589 56.048 -0.065 0.000 1.397 38 H CB 1.247 30.677 29.762 -0.554 0.000 1.446 38 H HN 0.036 8.526 8.280 0.351 0.000 0.493 39 P HA -0.100 4.450 4.420 0.216 0.000 0.239 39 P C -1.274 176.059 177.300 0.054 0.000 1.184 39 P CA 0.809 63.988 63.100 0.132 0.000 0.760 39 P CB 0.259 32.005 31.700 0.077 0.000 0.884 40 D N -7.048 113.321 120.400 -0.052 0.000 2.392 40 D HA -0.098 4.563 4.640 -0.049 -0.050 0.206 40 D C 0.341 176.577 176.300 -0.108 0.000 1.046 40 D CA 0.196 54.134 54.000 -0.104 0.000 0.865 40 D CB -0.570 40.123 40.800 -0.179 0.000 0.969 40 D HN 0.015 8.229 8.370 -0.089 0.102 0.509 41 H N -0.261 118.687 119.070 -0.204 0.000 2.326 41 H HA -0.139 4.222 4.556 -0.325 0.000 0.301 41 H C 0.843 175.833 175.328 -0.565 0.000 1.081 41 H CA 2.416 58.176 56.048 -0.480 0.000 1.334 41 H CB 0.482 29.757 29.762 -0.812 0.000 1.385 41 H HN -0.531 7.497 8.280 -0.228 0.115 0.504 42 F N -2.890 117.078 119.950 0.030 0.000 2.403 42 F HA 0.114 4.591 4.527 -0.083 0.000 0.326 42 F C -1.001 174.751 175.800 -0.080 0.000 1.081 42 F CA -0.622 57.330 58.000 -0.080 0.000 1.041 42 F CB 1.215 40.102 39.000 -0.190 0.000 1.234 42 F HN -0.829 7.364 8.300 -0.178 0.000 0.503 43 N N -0.669 118.078 118.700 0.079 0.000 2.265 43 N HA 0.286 5.200 4.740 0.013 -0.166 0.300 43 N C -1.056 174.416 175.510 -0.063 0.000 1.148 43 N CA -0.848 52.204 53.050 0.003 0.000 0.772 43 N CB 3.442 41.920 38.487 -0.016 0.000 1.434 43 N HN -0.253 8.178 8.380 0.084 0.000 0.481 44 C N 1.171 120.425 119.300 -0.077 0.000 2.812 44 C HA -0.045 4.500 4.460 -0.229 -0.223 0.395 44 C C 1.600 176.440 174.990 -0.249 0.000 1.256 44 C CA 0.728 59.647 59.018 -0.164 0.000 1.962 44 C CB 0.999 28.702 27.740 -0.062 0.000 2.701 44 C HN 0.366 8.573 8.230 -0.038 0.000 0.702 45 A N 4.752 127.279 122.820 -0.489 0.000 2.108 45 A HA -0.008 4.170 4.320 -0.238 0.000 0.206 45 A C 0.136 177.632 177.584 -0.147 0.000 1.212 45 A CA 1.954 53.757 52.037 -0.391 0.000 0.843 45 A CB 0.241 18.860 19.000 -0.635 0.000 0.902 45 A HN 0.632 8.317 8.150 -0.775 0.000 0.477 46 N N -0.733 117.942 118.700 -0.040 0.000 2.124 46 N HA -0.129 4.684 4.740 0.123 0.000 0.189 46 N C 1.489 177.029 175.510 0.049 0.000 1.050 46 N CA 2.064 55.181 53.050 0.112 0.000 0.848 46 N CB 0.669 39.300 38.487 0.240 0.000 1.027 46 N HN -0.091 8.217 8.380 -0.119 0.000 0.435 47 C N -3.135 116.190 119.300 0.041 0.000 2.505 47 C HA 0.271 4.747 4.460 0.026 0.000 0.279 47 C C 0.925 175.916 174.990 0.001 0.000 1.316 47 C CA 0.247 59.280 59.018 0.024 0.000 1.720 47 C CB 1.039 28.798 27.740 0.032 0.000 2.050 47 C HN -0.044 8.221 8.230 0.058 0.000 0.493 48 G N 1.963 110.753 108.800 -0.017 0.000 2.270 48 G HA2 -0.339 3.807 3.960 -0.049 0.000 0.224 48 G HA3 -0.339 3.607 3.960 -0.023 0.000 0.224 48 G C -1.138 173.751 174.900 -0.018 0.000 1.079 48 G CA -0.345 44.738 45.100 -0.029 0.000 0.807 48 G HN 0.073 8.350 8.290 -0.022 0.000 0.492 49 K N -1.851 118.541 120.400 -0.013 0.000 2.280 49 K HA 0.243 4.559 4.320 -0.008 0.000 0.234 49 K C -1.997 174.599 176.600 -0.007 0.000 1.028 49 K CA -2.324 53.959 56.287 -0.006 0.000 0.882 49 K CB 2.366 34.868 32.500 0.004 0.000 1.194 49 K HN -0.554 7.687 8.250 -0.014 0.000 0.458 50 E N 1.956 122.153 120.200 -0.005 0.000 2.238 50 E HA -0.201 4.147 4.350 -0.004 0.000 0.264 50 E C -0.372 176.232 176.600 0.007 0.000 1.136 50 E CA 0.274 56.672 56.400 -0.004 0.000 0.929 50 E CB -0.362 29.330 29.700 -0.013 0.000 1.010 50 E HN 0.193 8.549 8.360 -0.006 0.000 0.440 51 L N 6.884 128.118 121.223 0.020 0.000 2.428 51 L HA -0.139 4.215 4.340 0.023 0.000 0.266 51 L C -0.145 176.743 176.870 0.030 0.000 1.269 51 L CA 1.510 56.368 54.840 0.029 0.000 0.821 51 L CB 0.573 42.659 42.059 0.045 0.000 1.095 51 L HN -0.491 7.753 8.230 0.023 0.000 0.559 52 T N -7.320 107.253 114.554 0.031 0.000 2.888 52 T HA 0.200 4.563 4.350 0.022 0.000 0.288 52 T C 0.238 174.957 174.700 0.032 0.000 1.063 52 T CA -2.363 59.752 62.100 0.025 0.000 1.010 52 T CB 2.869 71.745 68.868 0.013 0.000 1.214 52 T HN -0.367 7.890 8.240 0.029 0.000 0.533 53 A N -0.359 122.475 122.820 0.023 0.000 2.019 53 A HA -0.220 4.127 4.320 0.046 0.000 0.219 53 A C 0.744 178.332 177.584 0.007 0.000 1.164 53 A CA 2.810 54.859 52.037 0.020 0.000 0.644 53 A CB -0.429 18.568 19.000 -0.005 0.000 0.805 53 A HN 0.755 8.913 8.150 0.014 0.000 0.449 54 D N -3.435 116.963 120.400 -0.003 0.000 2.395 54 D HA -0.065 4.565 4.640 -0.017 0.000 0.226 54 D C -0.912 175.370 176.300 -0.029 0.000 1.146 54 D CA -0.392 53.598 54.000 -0.016 0.000 0.830 54 D CB -0.388 40.401 40.800 -0.019 0.000 0.958 54 D HN -0.015 8.327 8.370 -0.001 0.027 0.501 55 A N -0.172 122.640 122.820 -0.013 0.000 2.491 55 A HA -0.209 4.149 4.320 -0.028 -0.055 0.261 55 A C 0.017 177.566 177.584 -0.058 0.000 1.101 55 A CA 0.693 52.716 52.037 -0.023 0.000 0.772 55 A CB 0.503 19.504 19.000 0.002 0.000 1.043 55 A HN -0.687 7.278 8.150 0.006 0.188 0.501 56 R N 3.119 123.514 120.500 -0.174 0.000 2.490 56 R HA 0.057 4.293 4.340 -0.173 0.000 0.280 56 R C -0.424 175.856 176.300 -0.034 0.000 1.077 56 R CA -1.631 54.300 56.100 -0.283 0.000 1.065 56 R CB 1.316 30.968 30.300 -1.080 0.000 1.003 56 R HN -0.173 7.973 8.270 -0.207 0.000 0.470 57 E N 3.128 123.366 120.200 0.063 0.000 2.266 57 E HA 0.291 4.928 4.350 0.224 -0.153 0.277 57 E C -1.127 175.599 176.600 0.210 0.000 1.018 57 E CA -1.150 55.365 56.400 0.192 0.000 0.840 57 E CB 1.413 31.256 29.700 0.239 0.000 1.082 57 E HN 0.230 8.606 8.360 0.027 0.000 0.395 58 L N 5.106 126.493 121.223 0.273 0.000 2.427 58 L HA 0.214 4.633 4.340 0.132 0.000 0.264 58 L C -0.867 176.113 176.870 0.183 0.000 0.989 58 L CA -0.695 54.262 54.840 0.195 0.000 0.865 58 L CB 1.719 43.824 42.059 0.077 0.000 1.209 58 L HN 0.375 8.669 8.230 0.332 0.136 0.430 59 K N 4.397 124.865 120.400 0.113 0.000 3.148 59 K HA -0.375 3.981 4.320 0.059 0.000 0.267 59 K C -0.595 176.071 176.600 0.110 0.000 0.996 59 K CA 0.935 57.275 56.287 0.088 0.000 0.737 59 K CB -1.566 30.979 32.500 0.074 0.000 1.308 59 K HN 0.436 8.853 8.250 0.091 -0.113 0.470 60 G N -5.618 103.262 108.800 0.134 0.000 2.336 60 G HA2 -0.368 3.703 3.960 0.184 0.000 0.233 60 G HA3 -0.368 3.673 3.960 0.135 0.000 0.233 60 G C -0.559 174.489 174.900 0.245 0.000 1.053 60 G CA -0.137 45.073 45.100 0.184 0.000 0.625 60 G HN 0.006 8.523 8.290 0.126 -0.151 0.511 61 E N 0.948 121.258 120.200 0.183 0.000 2.620 61 E HA -0.017 4.325 4.350 -0.014 0.000 0.255 61 E C -1.293 175.363 176.600 0.094 0.000 1.346 61 E CA -0.298 56.160 56.400 0.097 0.000 1.013 61 E CB 1.027 30.820 29.700 0.156 0.000 1.131 61 E HN -0.424 7.860 8.360 0.196 0.193 0.608 62 L N -1.468 119.705 121.223 -0.084 0.000 2.482 62 L HA 0.426 4.995 4.340 0.127 -0.153 0.269 62 L C -1.380 175.428 176.870 -0.105 0.000 0.967 62 L CA -0.432 54.377 54.840 -0.050 0.000 0.851 62 L CB 2.314 44.209 42.059 -0.273 0.000 1.242 62 L HN 0.179 8.263 8.230 -0.244 0.000 0.404 63 Y N 0.879 121.192 120.300 0.022 0.000 2.528 63 Y HA 0.330 4.904 4.550 0.039 0.000 0.335 63 Y C -0.828 175.091 175.900 0.031 0.000 1.093 63 Y CA -1.338 56.796 58.100 0.056 0.000 1.134 63 Y CB 3.499 42.043 38.460 0.140 0.000 1.253 63 Y HN 0.510 9.063 8.280 0.455 0.000 0.478 64 C N -2.556 116.853 119.300 0.181 0.000 2.539 64 C HA 0.194 4.695 4.460 0.068 0.000 0.392 64 C C 1.191 176.258 174.990 0.129 0.000 1.269 64 C CA -1.592 57.490 59.018 0.107 0.000 2.250 64 C CB 1.989 29.772 27.740 0.072 0.000 2.584 64 C HN -0.005 8.337 8.230 0.185 0.000 0.589 65 L N 2.275 123.542 121.223 0.074 0.000 2.034 65 L HA -0.264 4.125 4.340 0.081 0.000 0.217 65 L C 0.394 177.328 176.870 0.107 0.000 1.077 65 L CA 5.371 60.258 54.840 0.078 0.000 0.769 65 L CB -3.272 38.811 42.059 0.040 0.000 0.890 65 L HN 0.888 9.144 8.230 0.045 0.000 0.435 66 P HA -0.233 4.220 4.420 0.056 0.000 0.215 66 P C 2.051 179.403 177.300 0.086 0.000 1.163 66 P CA 2.938 66.080 63.100 0.070 0.000 0.894 66 P CB -0.640 31.094 31.700 0.057 0.000 0.791 67 C N -4.160 115.211 119.300 0.119 0.000 2.462 67 C HA -0.224 4.290 4.460 0.089 0.000 0.278 67 C C 2.550 177.608 174.990 0.112 0.000 1.253 67 C CA 4.073 63.169 59.018 0.130 0.000 1.713 67 C CB -1.340 26.525 27.740 0.210 0.000 2.049 67 C HN -0.597 7.710 8.230 0.128 0.000 0.477 68 H N 0.945 120.045 119.070 0.050 0.000 2.325 68 H HA -0.495 4.013 4.556 -0.080 0.000 0.293 68 H C 2.373 177.689 175.328 -0.021 0.000 1.106 68 H CA 3.849 59.891 56.048 -0.011 0.000 1.247 68 H CB -0.262 29.510 29.762 0.017 0.000 1.359 68 H HN 0.305 8.762 8.280 0.295 0.000 0.488 69 D N -1.967 118.490 120.400 0.096 0.000 2.178 69 D HA -0.169 4.491 4.640 0.033 0.000 0.201 69 D C 1.146 177.436 176.300 -0.016 0.000 0.980 69 D CA 2.209 56.230 54.000 0.035 0.000 0.842 69 D CB 0.026 40.856 40.800 0.051 0.000 0.948 69 D HN -0.068 8.385 8.370 0.148 0.006 0.472 70 K N -2.918 117.474 120.400 -0.012 0.000 2.665 70 K HA -0.046 4.261 4.320 -0.021 0.000 0.214 70 K C -0.048 176.513 176.600 -0.064 0.000 1.032 70 K CA 0.385 56.658 56.287 -0.024 0.000 1.198 70 K CB -0.331 32.170 32.500 0.001 0.000 0.941 70 K HN 0.008 8.121 8.250 0.015 0.146 0.491 71 M N -2.284 117.243 119.600 -0.121 0.000 2.777 71 M HA 0.119 4.518 4.480 -0.135 0.000 0.244 71 M C 1.273 177.480 176.300 -0.155 0.000 1.457 71 M CA 1.614 56.809 55.300 -0.176 0.000 1.174 71 M CB 1.629 34.035 32.600 -0.322 0.000 1.321 71 M HN -0.295 7.789 8.290 -0.125 0.131 0.546 72 G N 0.805 109.513 108.800 -0.153 0.000 3.471 72 G HA2 0.028 3.922 3.960 -0.110 0.000 0.254 72 G HA3 0.028 3.927 3.960 -0.102 0.000 0.254 72 G C -0.801 174.061 174.900 -0.064 0.000 1.199 72 G CA -0.213 44.823 45.100 -0.107 0.000 1.683 72 G HN -0.151 8.038 8.290 -0.169 0.000 0.625 73 V N -2.941 116.938 119.914 -0.058 0.000 2.555 73 V HA 0.411 4.512 4.120 -0.031 0.000 0.302 73 V C -1.136 174.938 176.094 -0.034 0.000 1.038 73 V CA -0.623 61.654 62.300 -0.038 0.000 0.887 73 V CB 1.249 33.053 31.823 -0.031 0.000 0.991 73 V HN -0.598 7.450 8.190 -0.070 0.099 0.434 74 S N 3.405 119.090 115.700 -0.025 0.000 2.611 74 S HA 0.253 4.710 4.470 -0.021 0.000 0.270 74 S C -0.268 174.323 174.600 -0.016 0.000 1.131 74 S CA -0.131 58.056 58.200 -0.022 0.000 0.826 74 S CB 2.655 65.840 63.200 -0.024 0.000 1.095 74 S HN -0.002 8.294 8.310 -0.022 0.000 0.461 75 G N 1.187 109.979 108.800 -0.014 0.000 2.620 75 G HA2 0.234 4.188 3.960 -0.010 0.000 0.200 75 G HA3 0.234 4.189 3.960 -0.010 0.000 0.200 75 G C -1.585 173.309 174.900 -0.010 0.000 1.710 75 G CA -0.039 45.054 45.100 -0.011 0.000 0.919 75 G HN 0.055 8.336 8.290 -0.014 0.000 0.455 76 P HA 0.022 4.437 4.420 -0.008 0.000 0.268 76 P C -1.412 175.882 177.300 -0.010 0.000 1.282 76 P CA -0.048 63.047 63.100 -0.008 0.000 0.880 76 P CB -0.280 31.416 31.700 -0.007 0.000 0.971 77 S N 3.558 119.252 115.700 -0.010 0.000 2.429 77 S HA 0.177 4.639 4.470 -0.012 0.000 0.302 77 S C -0.469 174.125 174.600 -0.009 0.000 1.115 77 S CA -0.464 57.729 58.200 -0.011 0.000 1.095 77 S CB 0.616 63.809 63.200 -0.012 0.000 0.987 77 S HN -0.003 8.302 8.310 -0.009 0.000 0.474 78 S N 6.004 121.698 115.700 -0.009 0.000 2.594 78 S HA 0.274 4.740 4.470 -0.007 0.000 0.322 78 S C 0.607 175.202 174.600 -0.008 0.000 1.085 78 S CA -0.488 57.708 58.200 -0.007 0.000 1.116 78 S CB 0.812 64.008 63.200 -0.007 0.000 0.979 78 S HN 0.391 8.695 8.310 -0.010 0.000 0.465 79 G N 0.000 108.796 108.800 -0.007 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 79 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 79 G HN 0.000 8.286 8.290 -0.006 0.000 0.925