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 1b2t_20_A DATA FIRST_RESID 0 DATA SEQUENCE MQHHGVTKcN ITcSKMTSKI PVALLIHYQQ NQAScGKRAI ILETRQHRLF DATA SEQUENCE cADPKEQWVK DAMQHLDRQA AALTRNG 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 0 M HA 0.000 4.498 4.480 0.030 0.000 0.000 0 M C 0.000 176.282 176.300 -0.030 0.000 0.000 0 M CA 0.000 55.308 55.300 0.013 0.000 0.000 0 M CB 0.000 32.591 32.600 -0.014 0.000 0.000 1 Q N 0.517 120.243 119.800 -0.125 0.000 2.197 1 Q HA -0.208 3.946 4.340 -0.311 0.000 0.211 1 Q C -1.067 174.649 176.000 -0.474 0.000 0.993 1 Q CA 2.214 57.771 55.803 -0.410 0.000 0.883 1 Q CB 0.273 28.622 28.738 -0.650 0.000 0.916 1 Q HN 0.216 8.431 8.270 -0.091 0.000 0.418 2 H N -7.445 111.659 119.070 0.056 0.000 4.908 2 H HA 0.264 4.851 4.556 0.052 0.000 0.713 2 H C -1.343 174.071 175.328 0.144 0.000 1.958 2 H CA -0.221 55.868 56.048 0.068 0.000 1.608 2 H CB -1.497 28.293 29.762 0.045 0.000 3.539 2 H HN -0.510 7.860 8.280 0.176 0.016 0.498 3 H N 3.540 122.693 119.070 0.137 0.000 1.796 3 H HA -0.077 4.507 4.556 0.046 0.000 0.115 3 H C -1.255 174.098 175.328 0.042 0.000 0.989 3 H CA 1.543 57.634 56.048 0.072 0.000 0.413 3 H CB 0.024 29.833 29.762 0.077 0.000 0.314 3 H HN 0.160 8.570 8.280 0.217 0.000 0.208 4 G N 0.065 109.013 108.800 0.248 0.000 3.899 4 G HA2 0.083 4.090 3.960 0.079 0.000 0.293 4 G HA3 0.083 4.167 3.960 0.206 0.000 0.293 4 G C -0.566 174.378 174.900 0.073 0.000 1.054 4 G CA -0.213 44.978 45.100 0.153 0.000 0.846 4 G HN 0.064 8.516 8.290 0.270 0.000 0.525 5 V N 1.798 121.745 119.914 0.055 0.000 2.250 5 V HA 0.340 4.476 4.120 0.027 0.000 0.268 5 V C -0.891 175.211 176.094 0.013 0.000 1.043 5 V CA -0.897 61.423 62.300 0.032 0.000 0.814 5 V CB -0.125 31.719 31.823 0.034 0.000 1.072 5 V HN -0.417 7.744 8.190 0.064 0.068 0.451 6 T N 7.106 121.662 114.554 0.002 0.000 2.604 6 T HA 0.307 4.652 4.350 -0.009 0.000 0.267 6 T C -1.056 173.639 174.700 -0.008 0.000 0.923 6 T CA -0.884 61.210 62.100 -0.009 0.000 1.077 6 T CB 1.020 69.875 68.868 -0.021 0.000 1.392 6 T HN -0.194 8.049 8.240 0.006 0.000 0.531 7 K N 0.687 121.079 120.400 -0.013 0.000 2.335 7 K HA -0.002 4.312 4.320 -0.008 0.000 0.341 7 K C -2.530 174.061 176.600 -0.015 0.000 1.578 7 K CA 0.252 56.532 56.287 -0.011 0.000 1.032 7 K CB 0.614 33.109 32.500 -0.008 0.000 1.422 7 K HN 0.232 8.471 8.250 -0.018 0.000 0.478 8 c N 4.155 122.746 118.600 -0.015 0.000 0.175 8 c HA -0.168 4.393 4.570 -0.016 0.000 0.019 8 c C 0.305 174.382 174.090 -0.022 0.000 0.172 8 c CA 0.214 56.533 56.329 -0.016 0.000 0.521 8 c CB 0.808 43.310 42.510 -0.013 0.000 3.210 8 c HN 0.402 8.623 8.230 -0.014 0.000 1.117 9 N N 3.362 122.048 118.700 -0.024 0.000 2.089 9 N HA -0.353 4.368 4.740 -0.033 0.000 0.198 9 N C -0.354 175.137 175.510 -0.032 0.000 1.017 9 N CA 2.153 55.186 53.050 -0.029 0.000 0.880 9 N CB 0.291 38.762 38.487 -0.026 0.000 1.042 9 N HN 0.272 8.639 8.380 -0.021 0.000 0.446 10 I N -0.035 120.520 120.570 -0.026 0.000 2.468 10 I HA 0.068 4.212 4.170 -0.043 0.000 0.284 10 I C -1.771 174.334 176.117 -0.021 0.000 1.038 10 I CA -0.536 60.746 61.300 -0.029 0.000 1.083 10 I CB 1.524 39.512 38.000 -0.019 0.000 1.223 10 I HN -0.677 7.515 8.210 -0.021 0.005 0.443 11 T N 8.321 122.859 114.554 -0.026 0.000 2.756 11 T HA 0.158 4.502 4.350 -0.009 0.000 0.290 11 T C -0.386 174.308 174.700 -0.011 0.000 0.985 11 T CA -1.026 61.065 62.100 -0.015 0.000 0.955 11 T CB 0.294 69.153 68.868 -0.016 0.000 0.930 11 T HN 0.183 8.400 8.240 -0.038 0.000 0.451 12 c N 10.591 129.193 118.600 0.004 0.000 2.896 12 c HA 0.106 4.688 4.570 0.020 0.000 0.499 12 c C 1.060 175.162 174.090 0.019 0.000 1.022 12 c CA 0.340 56.679 56.329 0.018 0.000 1.127 12 c CB -2.930 39.597 42.510 0.028 0.000 1.452 12 c HN 0.885 9.118 8.230 0.004 0.000 0.580 13 S N 3.206 118.913 115.700 0.013 0.000 2.357 13 S HA -0.205 4.273 4.470 0.014 0.000 0.221 13 S C 0.014 174.631 174.600 0.028 0.000 1.031 13 S CA 3.050 61.259 58.200 0.015 0.000 0.982 13 S CB 0.548 63.753 63.200 0.007 0.000 0.853 13 S HN 0.090 8.358 8.310 0.003 0.044 0.458 14 K N -2.679 117.745 120.400 0.040 0.000 2.263 14 K HA 0.192 4.543 4.320 0.052 0.000 0.249 14 K C -1.441 175.211 176.600 0.088 0.000 1.076 14 K CA -1.310 55.012 56.287 0.057 0.000 0.884 14 K CB 2.222 34.756 32.500 0.056 0.000 1.394 14 K HN -0.202 8.069 8.250 0.035 0.000 0.476 15 M N -0.006 119.656 119.600 0.104 0.000 2.227 15 M HA 0.527 5.367 4.480 0.169 -0.258 0.335 15 M C 0.757 177.158 176.300 0.168 0.000 1.053 15 M CA -2.699 52.690 55.300 0.147 0.000 0.973 15 M CB 0.386 33.067 32.600 0.136 0.000 1.623 15 M HN 0.099 8.442 8.290 0.087 0.000 0.434 16 T N 5.123 119.822 114.554 0.241 0.000 2.715 16 T HA 0.057 4.521 4.350 0.190 0.000 0.320 16 T C 0.101 174.845 174.700 0.074 0.000 1.046 16 T CA -0.236 61.990 62.100 0.209 0.000 0.983 16 T CB 1.170 70.227 68.868 0.316 0.000 1.183 16 T HN 0.193 8.609 8.240 0.294 0.000 0.522 17 S N -0.544 115.100 115.700 -0.095 0.000 2.718 17 S HA 0.079 4.443 4.470 -0.177 0.000 0.300 17 S C -0.364 173.844 174.600 -0.653 0.000 1.117 17 S CA -1.253 56.794 58.200 -0.254 0.000 1.002 17 S CB 1.351 64.427 63.200 -0.206 0.000 1.092 17 S HN -0.245 7.996 8.310 -0.116 0.000 0.542 18 K N -0.326 119.565 120.400 -0.849 0.000 2.586 18 K HA -0.190 2.486 4.320 -2.740 0.000 0.280 18 K C -1.550 174.394 176.600 -1.094 0.000 0.972 18 K CA 1.128 56.585 56.287 -1.384 0.000 1.040 18 K CB 0.309 32.375 32.500 -0.722 0.000 0.870 18 K HN 0.041 7.955 8.250 -0.559 0.000 0.497 19 I N 3.580 123.405 120.570 -1.243 0.000 2.607 19 I HA 0.213 4.136 4.170 -0.412 0.000 0.290 19 I C -2.625 173.413 176.117 -0.132 0.000 1.129 19 I CA -3.526 57.467 61.300 -0.512 0.000 1.042 19 I CB 3.152 40.954 38.000 -0.330 0.000 1.242 19 I HN -0.231 6.886 8.210 -1.822 0.000 0.421 20 P HA -0.014 4.389 4.420 -0.027 0.000 0.257 20 P C 0.751 178.076 177.300 0.042 0.000 1.189 20 P CA -0.177 62.908 63.100 -0.025 0.000 0.780 20 P CB 0.147 31.819 31.700 -0.046 0.000 0.772 21 V N 6.186 126.137 119.914 0.061 0.000 2.660 21 V HA -0.446 3.752 4.120 0.131 0.000 0.257 21 V C 1.350 177.449 176.094 0.009 0.000 1.088 21 V CA 2.815 65.145 62.300 0.049 0.000 1.106 21 V CB -0.105 31.687 31.823 -0.051 0.000 0.686 21 V HN 0.359 8.580 8.190 0.052 0.000 0.481 22 A N -2.342 120.467 122.820 -0.018 0.000 2.216 22 A HA -0.182 4.136 4.320 -0.004 0.000 0.214 22 A C 0.620 178.222 177.584 0.030 0.000 1.160 22 A CA 2.221 54.256 52.037 -0.004 0.000 0.725 22 A CB -0.719 18.271 19.000 -0.018 0.000 0.784 22 A HN 0.223 8.312 8.150 -0.026 0.046 0.472 23 L N -6.210 115.037 121.223 0.040 0.000 2.556 23 L HA 0.119 4.482 4.340 0.037 0.000 0.226 23 L C -1.039 175.883 176.870 0.085 0.000 1.089 23 L CA -0.558 54.310 54.840 0.047 0.000 0.864 23 L CB 0.791 42.864 42.059 0.024 0.000 1.067 23 L HN 0.174 8.224 8.230 0.042 0.205 0.477 24 L N -2.463 118.828 121.223 0.113 0.000 2.367 24 L HA -0.145 4.410 4.340 0.158 -0.120 0.275 24 L C 0.233 177.200 176.870 0.162 0.000 1.129 24 L CA 0.825 55.754 54.840 0.149 0.000 0.839 24 L CB 0.189 42.342 42.059 0.156 0.000 1.133 24 L HN -0.714 7.451 8.230 0.104 0.127 0.453 25 I N -3.426 117.257 120.570 0.188 0.000 4.338 25 I HA 0.291 4.574 4.170 0.189 0.000 0.315 25 I C -0.297 176.022 176.117 0.336 0.000 1.262 25 I CA 0.075 61.500 61.300 0.209 0.000 1.298 25 I CB 1.934 40.026 38.000 0.153 0.000 1.257 25 I HN 0.482 8.810 8.210 0.197 0.000 0.444 26 H N -1.660 117.501 119.070 0.151 0.000 3.012 26 H HA 0.306 4.989 4.556 0.211 0.000 0.367 26 H C -2.500 172.959 175.328 0.218 0.000 1.211 26 H CA -0.842 55.305 56.048 0.166 0.000 1.139 26 H CB 4.937 34.750 29.762 0.085 0.000 1.838 26 H HN -0.427 8.036 8.280 0.305 0.000 0.550 27 Y N 0.302 120.553 120.300 -0.083 0.000 2.406 27 Y HA 1.015 5.755 4.550 0.010 -0.184 0.340 27 Y C -2.082 173.773 175.900 -0.075 0.000 0.975 27 Y CA -2.315 55.752 58.100 -0.055 0.000 1.056 27 Y CB 2.862 41.272 38.460 -0.084 0.000 1.210 27 Y HN 0.252 8.449 8.280 -0.138 0.000 0.448 28 Q N 1.276 121.007 119.800 -0.114 0.000 2.418 28 Q HA 0.346 4.475 4.340 -0.352 0.000 0.276 28 Q C -1.665 174.290 176.000 -0.074 0.000 1.081 28 Q CA -2.278 53.421 55.803 -0.174 0.000 0.864 28 Q CB 3.027 31.725 28.738 -0.068 0.000 1.384 28 Q HN 0.818 8.994 8.270 0.040 0.118 0.467 29 Q N -0.039 119.717 119.800 -0.074 0.000 2.266 29 Q HA 0.097 4.437 4.340 0.000 0.000 0.261 29 Q C -0.529 175.463 176.000 -0.013 0.000 0.985 29 Q CA -0.478 55.309 55.803 -0.027 0.000 0.873 29 Q CB 2.541 31.258 28.738 -0.034 0.000 1.306 29 Q HN 0.167 8.377 8.270 -0.100 0.000 0.447 30 N N 3.436 122.137 118.700 0.002 0.000 2.424 30 N HA -0.004 4.738 4.740 0.003 0.000 0.257 30 N C -1.270 174.239 175.510 -0.002 0.000 1.250 30 N CA 0.130 53.182 53.050 0.004 0.000 0.946 30 N CB 1.337 39.831 38.487 0.013 0.000 1.175 30 N HN -0.109 8.276 8.380 0.008 0.000 0.477 31 Q N 0.226 120.025 119.800 -0.002 0.000 2.226 31 Q HA 0.116 4.453 4.340 -0.006 0.000 0.256 31 Q C 0.393 176.392 176.000 -0.001 0.000 0.962 31 Q CA -0.622 55.178 55.803 -0.004 0.000 0.887 31 Q CB 2.283 31.017 28.738 -0.006 0.000 1.282 31 Q HN 0.255 8.525 8.270 -0.001 0.000 0.449 32 A N 1.492 124.311 122.820 -0.002 0.000 2.239 32 A HA -0.056 4.265 4.320 0.002 0.000 0.209 32 A C -0.234 177.350 177.584 -0.000 0.000 1.171 32 A CA 1.786 53.823 52.037 0.000 0.000 0.768 32 A CB -0.192 18.808 19.000 -0.000 0.000 0.790 32 A HN 0.477 8.625 8.150 -0.003 0.000 0.478 33 S N -4.481 111.219 115.700 -0.001 0.000 2.512 33 S HA 0.071 4.540 4.470 -0.001 0.000 0.216 33 S C -0.315 174.284 174.600 -0.002 0.000 1.006 33 S CA -0.526 57.673 58.200 -0.002 0.000 0.915 33 S CB 1.048 64.246 63.200 -0.003 0.000 0.824 33 S HN -0.555 7.660 8.310 -0.002 0.094 0.497 34 c N 3.444 122.043 118.600 -0.002 0.000 2.281 34 c HA 0.178 4.746 4.570 -0.003 0.000 0.323 34 c C 0.378 174.469 174.090 0.001 0.000 1.270 34 c CA -0.313 56.015 56.329 -0.002 0.000 1.559 34 c CB -0.305 42.202 42.510 -0.005 0.000 2.239 34 c HN -0.689 7.420 8.230 -0.001 0.120 0.488 35 G N 6.282 115.083 108.800 0.002 0.000 2.578 35 G HA2 -0.433 3.531 3.960 0.006 0.000 0.313 35 G HA3 -0.433 3.633 3.960 0.007 -0.101 0.313 35 G C -1.013 173.892 174.900 0.009 0.000 1.324 35 G CA 0.657 45.761 45.100 0.006 0.000 0.955 35 G HN 0.021 8.311 8.290 0.000 0.000 0.541 36 K N 2.433 122.842 120.400 0.015 0.000 2.118 36 K HA 0.045 4.373 4.320 0.013 0.000 0.267 36 K C 0.033 176.643 176.600 0.017 0.000 0.991 36 K CA -1.017 55.279 56.287 0.016 0.000 0.916 36 K CB 0.910 33.423 32.500 0.022 0.000 1.041 36 K HN 0.011 8.161 8.250 0.017 0.111 0.455 37 R N 4.813 125.321 120.500 0.014 0.000 2.606 37 R HA -0.217 4.349 4.340 0.011 -0.219 0.276 37 R C -0.619 175.691 176.300 0.016 0.000 1.416 37 R CA 0.878 56.985 56.100 0.012 0.000 1.064 37 R CB -1.411 28.894 30.300 0.008 0.000 1.117 37 R HN 0.450 8.728 8.270 0.012 0.000 0.543 38 A N 4.182 127.015 122.820 0.021 0.000 2.858 38 A HA 0.327 4.659 4.320 0.021 0.000 0.232 38 A C -2.299 175.301 177.584 0.026 0.000 1.258 38 A CA -1.639 50.414 52.037 0.027 0.000 0.909 38 A CB 3.052 22.078 19.000 0.042 0.000 1.491 38 A HN 0.066 8.359 8.150 0.021 -0.131 0.472 39 I N -3.536 117.052 120.570 0.030 0.000 2.562 39 I HA 0.400 4.594 4.170 0.040 0.000 0.301 39 I C -1.311 174.843 176.117 0.061 0.000 1.003 39 I CA -2.004 59.318 61.300 0.036 0.000 1.127 39 I CB 2.654 40.657 38.000 0.006 0.000 1.304 39 I HN 0.367 8.596 8.210 0.032 0.000 0.446 40 I N 4.169 124.783 120.570 0.073 0.000 2.339 40 I HA 0.349 4.727 4.170 0.112 -0.141 0.290 40 I C -0.927 175.271 176.117 0.134 0.000 0.994 40 I CA -2.539 58.819 61.300 0.096 0.000 1.191 40 I CB -0.165 37.873 38.000 0.063 0.000 1.343 40 I HN 0.832 8.981 8.210 0.066 0.100 0.458 41 L N 7.690 129.021 121.223 0.180 0.000 2.298 41 L HA 0.383 4.835 4.340 0.186 0.000 0.284 41 L C -1.541 175.475 176.870 0.243 0.000 1.013 41 L CA -1.149 53.814 54.840 0.204 0.000 0.824 41 L CB 1.620 43.809 42.059 0.217 0.000 1.221 41 L HN 0.491 8.847 8.230 0.210 0.000 0.418 42 E N 5.885 126.219 120.200 0.224 0.000 2.158 42 E HA 0.770 5.424 4.350 0.237 -0.162 0.271 42 E C -0.924 175.802 176.600 0.210 0.000 0.911 42 E CA -2.574 53.960 56.400 0.222 0.000 0.767 42 E CB 3.949 33.772 29.700 0.204 0.000 1.120 42 E HN 0.675 9.169 8.360 0.223 0.000 0.405 43 T N 3.427 118.096 114.554 0.192 0.000 2.944 43 T HA 0.698 5.241 4.350 0.144 -0.107 0.284 43 T C 1.343 176.111 174.700 0.113 0.000 1.010 43 T CA -2.534 59.651 62.100 0.142 0.000 1.025 43 T CB 2.933 71.865 68.868 0.107 0.000 1.079 43 T HN -0.024 8.319 8.240 0.213 0.024 0.516 44 R N -0.774 119.766 120.500 0.066 0.000 2.249 44 R HA -0.245 4.122 4.340 0.045 0.000 0.230 44 R C 1.219 177.459 176.300 -0.100 0.000 1.121 44 R CA 2.155 58.264 56.100 0.015 0.000 0.997 44 R CB -0.670 29.634 30.300 0.007 0.000 0.867 44 R HN 0.213 8.525 8.270 0.069 0.000 0.465 45 Q N -2.361 117.392 119.800 -0.080 0.000 2.286 45 Q HA 0.068 4.199 4.340 -0.348 0.000 0.281 45 Q C -1.451 174.493 176.000 -0.093 0.000 0.897 45 Q CA -0.906 54.792 55.803 -0.176 0.000 1.023 45 Q CB -0.228 28.471 28.738 -0.065 0.000 1.151 45 Q HN -0.678 7.522 8.270 -0.000 0.070 0.445 46 H N -4.089 115.023 119.070 0.070 0.000 2.604 46 H HA -0.403 4.197 4.556 0.073 0.000 0.321 46 H C -1.291 174.108 175.328 0.119 0.000 1.132 46 H CA 0.932 57.026 56.048 0.077 0.000 1.129 46 H CB -3.099 26.694 29.762 0.052 0.000 1.526 46 H HN -0.228 7.963 8.280 0.004 0.091 0.415 47 R N -0.075 120.579 120.500 0.257 0.000 2.280 47 R HA 0.215 4.783 4.340 0.380 0.000 0.326 47 R C -1.999 174.543 176.300 0.403 0.000 1.080 47 R CA -1.030 55.274 56.100 0.339 0.000 1.002 47 R CB 0.205 30.657 30.300 0.254 0.000 1.136 47 R HN -0.608 7.861 8.270 0.221 -0.067 0.509 48 L N 6.466 127.894 121.223 0.342 0.000 2.276 48 L HA 0.682 5.478 4.340 0.290 -0.282 0.286 48 L C -0.884 176.098 176.870 0.186 0.000 1.024 48 L CA -1.055 53.934 54.840 0.248 0.000 0.826 48 L CB 0.221 42.337 42.059 0.094 0.000 1.211 48 L HN 0.088 8.467 8.230 0.248 0.000 0.422 49 F N 2.821 122.837 119.950 0.110 0.000 2.576 49 F HA 0.300 4.880 4.527 0.090 0.000 0.313 49 F C -0.679 175.191 175.800 0.116 0.000 1.078 49 F CA -1.251 56.818 58.000 0.114 0.000 0.921 49 F CB 4.587 43.673 39.000 0.144 0.000 1.232 49 F HN 0.061 8.649 8.300 0.480 0.000 0.459 50 c N 4.235 122.970 118.600 0.223 0.000 2.289 50 c HA 0.620 5.464 4.570 0.138 -0.192 0.340 50 c C -1.035 173.178 174.090 0.204 0.000 1.152 50 c CA -0.538 55.887 56.329 0.161 0.000 1.650 50 c CB -1.425 41.137 42.510 0.087 0.000 2.203 50 c HN 0.824 9.149 8.230 0.158 0.000 0.511 51 A N 6.259 129.192 122.820 0.189 0.000 2.324 51 A HA 0.492 4.969 4.320 0.263 0.000 0.330 51 A C -2.191 175.441 177.584 0.081 0.000 1.165 51 A CA -1.975 50.180 52.037 0.196 0.000 0.813 51 A CB 3.310 22.440 19.000 0.216 0.000 1.197 51 A HN 0.808 9.049 8.150 0.152 0.000 0.484 52 D N 2.708 123.165 120.400 0.094 0.000 2.308 52 D HA 0.319 4.979 4.640 0.033 0.000 0.251 52 D C -0.422 175.868 176.300 -0.016 0.000 1.127 52 D CA -1.878 52.149 54.000 0.044 0.000 0.876 52 D CB 2.279 43.118 40.800 0.065 0.000 1.176 52 D HN -0.165 8.532 8.370 0.160 -0.231 0.446 53 P HA -0.228 4.118 4.420 -0.123 0.000 0.215 53 P C 0.693 177.957 177.300 -0.060 0.000 1.157 53 P CA 1.770 64.828 63.100 -0.071 0.000 0.874 53 P CB 0.231 31.907 31.700 -0.040 0.000 0.790 54 K N -3.954 116.435 120.400 -0.018 0.000 2.163 54 K HA -0.319 3.997 4.320 -0.006 0.000 0.210 54 K C 0.421 177.027 176.600 0.009 0.000 1.048 54 K CA 1.576 57.863 56.287 0.000 0.000 0.928 54 K CB -0.107 32.405 32.500 0.020 0.000 0.716 54 K HN -0.113 8.246 8.250 -0.006 -0.113 0.459 55 E N -1.192 119.021 120.200 0.022 0.000 2.480 55 E HA -0.155 4.276 4.350 0.135 0.000 0.258 55 E C 0.716 177.318 176.600 0.003 0.000 0.984 55 E CA 0.189 56.640 56.400 0.085 0.000 0.930 55 E CB 0.381 30.203 29.700 0.203 0.000 0.936 55 E HN -0.601 7.645 8.360 0.017 0.124 0.466 56 Q N 4.975 124.826 119.800 0.085 0.000 2.020 56 Q HA -0.309 4.029 4.340 -0.003 0.000 0.202 56 Q C 1.418 177.440 176.000 0.037 0.000 0.982 56 Q CA 4.039 59.871 55.803 0.048 0.000 0.838 56 Q CB -0.190 28.595 28.738 0.077 0.000 0.899 56 Q HN 0.673 9.023 8.270 0.134 0.000 0.423 57 W N -3.642 117.645 121.300 -0.021 0.000 2.359 57 W HA -0.168 4.471 4.660 -0.035 0.000 0.275 57 W C 1.017 177.519 176.519 -0.029 0.000 1.217 57 W CA 1.399 58.727 57.345 -0.029 0.000 1.196 57 W CB -1.228 28.214 29.460 -0.030 0.000 1.129 57 W HN 0.093 8.533 8.180 0.433 0.000 0.566 58 V N 2.249 121.668 119.914 -0.824 0.000 2.500 58 V HA -0.311 3.150 4.120 -1.099 0.000 0.243 58 V C 1.841 177.686 176.094 -0.414 0.000 1.039 58 V CA 1.925 63.708 62.300 -0.862 0.000 1.053 58 V CB -0.206 31.148 31.823 -0.783 0.000 0.695 58 V HN -0.638 7.015 8.190 -0.588 0.184 0.463 59 K N 1.153 121.396 120.400 -0.261 0.000 2.057 59 K HA -0.373 3.840 4.320 -0.179 0.000 0.207 59 K C 2.519 179.033 176.600 -0.143 0.000 1.049 59 K CA 4.243 60.430 56.287 -0.168 0.000 0.931 59 K CB -0.380 32.060 32.500 -0.100 0.000 0.714 59 K HN -0.523 7.506 8.250 -0.240 0.077 0.440 60 D N -1.722 118.615 120.400 -0.106 0.000 2.123 60 D HA -0.093 4.517 4.640 -0.050 0.000 0.200 60 D C 1.627 177.887 176.300 -0.067 0.000 0.976 60 D CA 3.297 57.262 54.000 -0.059 0.000 0.831 60 D CB -0.028 40.764 40.800 -0.013 0.000 0.974 60 D HN 0.242 8.552 8.370 -0.101 0.000 0.469 61 A N -0.331 122.424 122.820 -0.108 0.000 1.927 61 A HA -0.323 3.981 4.320 -0.028 0.000 0.220 61 A C 2.192 179.697 177.584 -0.132 0.000 1.185 61 A CA 3.041 55.019 52.037 -0.099 0.000 0.639 61 A CB -0.695 18.195 19.000 -0.184 0.000 0.820 61 A HN -0.544 7.417 8.150 -0.139 0.106 0.451 62 M N -2.350 117.090 119.600 -0.268 0.000 2.077 62 M HA -0.422 3.713 4.480 -0.574 0.000 0.261 62 M C 1.862 178.001 176.300 -0.269 0.000 1.070 62 M CA 3.964 59.003 55.300 -0.434 0.000 1.125 62 M CB -0.192 32.076 32.600 -0.553 0.000 1.339 62 M HN -0.396 7.721 8.290 -0.280 0.005 0.409 63 Q N -0.628 119.075 119.800 -0.162 0.000 2.290 63 Q HA -0.446 3.946 4.340 -0.106 -0.115 0.211 63 Q C 2.641 178.616 176.000 -0.043 0.000 0.991 63 Q CA 3.295 59.044 55.803 -0.089 0.000 0.893 63 Q CB -0.282 28.426 28.738 -0.050 0.000 0.913 63 Q HN -0.423 7.749 8.270 -0.162 0.000 0.428 64 H N 0.239 119.244 119.070 -0.108 0.000 2.294 64 H HA -0.152 4.376 4.556 -0.047 0.000 0.306 64 H C 2.663 177.953 175.328 -0.063 0.000 1.065 64 H CA 3.133 59.141 56.048 -0.067 0.000 1.343 64 H CB 0.278 30.012 29.762 -0.047 0.000 1.396 64 H HN -0.527 7.640 8.280 0.047 0.141 0.506 65 L N -0.616 120.541 121.223 -0.111 0.000 2.089 65 L HA -0.550 3.708 4.340 -0.138 0.000 0.213 65 L C 1.674 178.465 176.870 -0.131 0.000 1.079 65 L CA 3.541 58.305 54.840 -0.127 0.000 0.758 65 L CB -0.634 41.380 42.059 -0.076 0.000 0.891 65 L HN -0.426 7.810 8.230 0.010 0.000 0.433 66 D N -2.252 118.065 120.400 -0.138 0.000 2.133 66 D HA -0.341 4.282 4.640 -0.028 0.000 0.195 66 D C 2.693 178.943 176.300 -0.082 0.000 0.997 66 D CA 3.936 57.887 54.000 -0.080 0.000 0.840 66 D CB -0.530 40.221 40.800 -0.082 0.000 0.947 66 D HN 0.165 8.416 8.370 -0.176 0.013 0.452 67 R N -1.850 118.570 120.500 -0.133 0.000 2.189 67 R HA -0.210 4.083 4.340 -0.078 0.000 0.218 67 R C 2.535 178.756 176.300 -0.131 0.000 1.074 67 R CA 2.482 58.508 56.100 -0.124 0.000 0.991 67 R CB -0.088 30.128 30.300 -0.140 0.000 0.883 67 R HN -0.378 7.688 8.270 -0.166 0.104 0.457 68 Q N -0.420 119.275 119.800 -0.174 0.000 1.994 68 Q HA -0.220 4.050 4.340 -0.117 0.000 0.198 68 Q C 1.978 177.956 176.000 -0.037 0.000 0.976 68 Q CA 2.407 58.140 55.803 -0.117 0.000 0.828 68 Q CB -0.533 28.134 28.738 -0.117 0.000 0.894 68 Q HN -0.340 7.625 8.270 -0.220 0.173 0.432 69 A N -1.982 120.832 122.820 -0.010 0.000 1.969 69 A HA -0.188 4.153 4.320 0.036 0.000 0.218 69 A C 1.780 179.368 177.584 0.006 0.000 1.169 69 A CA 2.294 54.344 52.037 0.021 0.000 0.635 69 A CB -0.454 18.573 19.000 0.045 0.000 0.810 69 A HN -0.311 7.828 8.150 -0.019 0.000 0.445 70 A N -0.635 122.179 122.820 -0.011 0.000 1.892 70 A HA -0.192 4.290 4.320 -0.004 -0.165 0.218 70 A C 1.279 178.858 177.584 -0.008 0.000 1.188 70 A CA 2.553 54.584 52.037 -0.011 0.000 0.631 70 A CB -0.554 18.433 19.000 -0.022 0.000 0.822 70 A HN -0.392 7.722 8.150 -0.024 0.022 0.447 71 A N -3.729 119.083 122.820 -0.013 0.000 2.178 71 A HA -0.161 4.155 4.320 -0.008 0.000 0.218 71 A C 0.858 178.442 177.584 -0.000 0.000 1.157 71 A CA 1.954 53.986 52.037 -0.008 0.000 0.689 71 A CB -0.007 18.985 19.000 -0.012 0.000 0.787 71 A HN -0.325 7.811 8.150 -0.023 0.000 0.465 72 L N -3.034 118.192 121.223 0.005 0.000 2.433 72 L HA 0.375 4.721 4.340 0.009 0.000 0.200 72 L C 0.473 177.350 176.870 0.011 0.000 1.059 72 L CA 1.320 56.166 54.840 0.011 0.000 0.835 72 L CB 1.648 43.719 42.059 0.020 0.000 1.076 72 L HN -0.143 7.868 8.230 0.003 0.222 0.481 73 T N -1.578 112.984 114.554 0.013 0.000 2.993 73 T HA 0.282 4.638 4.350 0.009 0.000 0.312 73 T C -1.429 173.277 174.700 0.009 0.000 1.115 73 T CA -0.858 61.249 62.100 0.012 0.000 1.027 73 T CB 2.297 71.175 68.868 0.017 0.000 1.116 73 T HN 0.627 8.744 8.240 0.013 0.131 0.464 74 R N 4.386 124.890 120.500 0.006 0.000 2.863 74 R HA -0.124 4.217 4.340 0.002 0.000 0.273 74 R C -0.989 175.314 176.300 0.006 0.000 1.057 74 R CA 1.038 57.140 56.100 0.004 0.000 1.191 74 R CB 0.949 31.250 30.300 0.002 0.000 1.104 74 R HN 0.365 8.638 8.270 0.005 0.000 0.519 75 N N -0.695 118.008 118.700 0.005 0.000 2.445 75 N HA -0.046 4.698 4.740 0.008 0.000 0.204 75 N C -0.168 175.344 175.510 0.004 0.000 1.098 75 N CA -0.135 52.919 53.050 0.007 0.000 0.859 75 N CB 1.283 39.777 38.487 0.012 0.000 1.249 75 N HN 0.218 8.600 8.380 0.003 0.000 0.462 76 G N 0.000 108.801 108.800 0.002 0.000 0.000 76 G HA2 0.000 nan 3.960 nan 0.000 0.000 76 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 76 G CA 0.000 45.101 45.100 0.001 0.000 0.000 76 G HN 0.000 8.291 8.290 0.002 0.000 0.000