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 2btx_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.157 4.170 -0.021 0.000 0.000 1 I C 0.000 176.095 176.117 -0.037 0.000 0.000 1 I CA 0.000 61.285 61.300 -0.025 0.000 0.000 1 I CB 0.000 37.983 38.000 -0.029 0.000 0.000 2 V N -2.183 117.691 119.914 -0.066 0.000 3.040 2 V HA 0.346 4.427 4.120 -0.064 0.000 0.312 2 V C -1.079 174.904 176.094 -0.185 0.000 1.115 2 V CA -1.966 60.277 62.300 -0.095 0.000 0.998 2 V CB 2.687 34.461 31.823 -0.082 0.000 1.042 2 V HN 0.118 8.264 8.190 -0.072 0.000 0.433 3 c N -0.300 118.177 118.600 -0.206 0.000 2.994 3 c HA 0.317 4.610 4.570 -0.461 0.000 0.304 3 c C -1.566 172.326 174.090 -0.329 0.000 1.273 3 c CA -1.465 54.673 56.329 -0.318 0.000 1.537 3 c CB 3.374 45.796 42.510 -0.147 0.000 2.001 3 c HN 0.104 8.255 8.230 -0.131 0.000 0.471 4 H N -0.488 118.552 119.070 -0.051 0.000 2.482 4 H HA 0.758 5.479 4.556 -0.017 -0.175 0.344 4 H C 0.748 176.040 175.328 -0.060 0.000 1.151 4 H CA -0.924 55.102 56.048 -0.037 0.000 1.300 4 H CB 2.126 31.876 29.762 -0.020 0.000 1.494 4 H HN 0.153 8.314 8.280 -0.407 -0.125 0.542 5 T N -0.719 113.895 114.554 0.101 0.000 2.809 5 T HA 0.535 5.043 4.350 -0.001 -0.158 0.296 5 T C 1.060 175.787 174.700 0.045 0.000 1.015 5 T CA -2.290 59.836 62.100 0.044 0.000 0.954 5 T CB 1.133 70.033 68.868 0.053 0.000 0.950 5 T HN -0.105 8.214 8.240 0.132 0.000 0.450 6 T N 6.108 120.669 114.554 0.012 0.000 3.051 6 T HA 0.335 4.922 4.350 0.035 -0.216 0.255 6 T C 0.574 175.306 174.700 0.052 0.000 1.085 6 T CA 0.575 62.683 62.100 0.012 0.000 1.109 6 T CB 0.309 69.123 68.868 -0.089 0.000 0.921 6 T HN -0.115 8.108 8.240 -0.027 0.000 0.488 7 A N 0.310 123.179 122.820 0.081 0.000 2.095 7 A HA 0.109 4.625 4.320 0.136 -0.115 0.212 7 A C -0.085 177.552 177.584 0.090 0.000 1.162 7 A CA 1.693 53.806 52.037 0.127 0.000 0.753 7 A CB 0.163 19.290 19.000 0.211 0.000 0.840 7 A HN 0.030 8.186 8.150 0.066 0.033 0.468 8 T N -1.451 113.148 114.554 0.075 0.000 3.538 8 T HA 0.038 4.420 4.350 0.054 0.000 0.204 8 T C 1.155 175.883 174.700 0.047 0.000 0.870 8 T CA -0.245 61.890 62.100 0.058 0.000 1.727 8 T CB 0.506 69.410 68.868 0.059 0.000 1.685 8 T HN -0.463 7.822 8.240 0.074 0.000 0.454 9 S N 2.131 117.858 115.700 0.044 0.000 2.536 9 S HA 0.091 4.581 4.470 0.033 0.000 0.248 9 S C 0.181 174.805 174.600 0.040 0.000 1.287 9 S CA -0.475 57.748 58.200 0.038 0.000 0.978 9 S CB -0.573 62.650 63.200 0.038 0.000 0.992 9 S HN -0.457 7.881 8.310 0.047 0.000 0.539 10 P HA -0.035 4.408 4.420 0.038 0.000 0.209 10 P C -1.300 176.026 177.300 0.043 0.000 1.201 10 P CA 1.608 64.730 63.100 0.037 0.000 0.911 10 P CB 0.712 32.428 31.700 0.028 0.000 0.758 11 I N -3.819 116.774 120.570 0.039 0.000 2.715 11 I HA 0.092 4.491 4.170 0.063 -0.190 0.278 11 I C -2.097 174.040 176.117 0.033 0.000 1.388 11 I CA 0.371 61.696 61.300 0.042 0.000 1.129 11 I CB 0.909 38.931 38.000 0.036 0.000 1.422 11 I HN -0.330 7.900 8.210 0.033 0.000 0.436 12 S N 7.838 123.590 115.700 0.086 0.000 2.537 12 S HA 0.204 4.726 4.470 0.086 0.000 0.271 12 S C -1.734 173.013 174.600 0.246 0.000 1.148 12 S CA -1.092 57.179 58.200 0.119 0.000 0.868 12 S CB 3.206 66.448 63.200 0.070 0.000 1.115 12 S HN -0.146 8.230 8.310 0.110 0.000 0.461 13 A N 3.919 126.948 122.820 0.348 0.000 2.391 13 A HA 0.443 4.956 4.320 0.080 -0.145 0.316 13 A C -0.391 177.221 177.584 0.048 0.000 1.381 13 A CA -0.706 51.446 52.037 0.192 0.000 0.998 13 A CB -0.004 19.083 19.000 0.145 0.000 1.147 13 A HN 0.458 8.781 8.150 0.289 0.000 0.545 14 V N 1.941 121.865 119.914 0.017 0.000 2.715 14 V HA 0.472 4.601 4.120 0.014 0.000 0.310 14 V C -0.635 175.452 176.094 -0.011 0.000 1.054 14 V CA -2.781 59.525 62.300 0.010 0.000 0.928 14 V CB 2.899 34.736 31.823 0.024 0.000 1.007 14 V HN -0.031 8.167 8.190 0.013 0.000 0.437 15 T N 5.132 119.681 114.554 -0.007 0.000 2.937 15 T HA -0.145 4.340 4.350 -0.021 -0.147 0.316 15 T C 0.093 174.793 174.700 0.000 0.000 1.079 15 T CA 1.809 63.903 62.100 -0.010 0.000 1.131 15 T CB 0.160 69.026 68.868 -0.004 0.000 1.000 15 T HN 0.103 8.342 8.240 -0.001 0.000 0.549 16 c N 4.776 123.378 118.600 0.003 0.000 2.407 16 c HA 0.446 5.027 4.570 0.018 0.000 0.366 16 c C -1.628 172.470 174.090 0.013 0.000 1.213 16 c CA -2.353 53.985 56.329 0.015 0.000 2.011 16 c CB 0.860 43.386 42.510 0.026 0.000 2.306 16 c HN 0.598 8.827 8.230 -0.002 0.000 0.527 17 P HA 0.245 4.671 4.420 0.010 0.000 0.274 17 P C -2.173 175.133 177.300 0.011 0.000 1.260 17 P CA -1.270 61.838 63.100 0.013 0.000 0.793 17 P CB -0.804 30.904 31.700 0.014 0.000 1.048 18 P HA -0.094 4.329 4.420 0.005 0.000 0.271 18 P C -0.290 177.013 177.300 0.005 0.000 1.220 18 P CA 0.751 63.854 63.100 0.005 0.000 0.768 18 P CB -0.125 31.576 31.700 0.003 0.000 0.848 19 G N 4.121 112.923 108.800 0.004 0.000 3.532 19 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.196 19 G HA3 -0.220 3.740 3.960 0.001 0.000 0.196 19 G C -0.887 174.014 174.900 0.002 0.000 2.074 19 G CA 0.098 45.198 45.100 0.001 0.000 1.323 19 G HN 0.124 8.416 8.290 0.004 0.000 0.439 20 E N 4.885 125.091 120.200 0.009 0.000 2.238 20 E HA -0.074 4.391 4.350 0.008 -0.111 0.264 20 E C -0.185 176.424 176.600 0.017 0.000 1.136 20 E CA 0.292 56.702 56.400 0.017 0.000 0.929 20 E CB -0.661 29.062 29.700 0.039 0.000 1.010 20 E HN 0.059 8.426 8.360 0.013 0.000 0.440 21 N N 3.326 122.033 118.700 0.011 0.000 2.515 21 N HA -0.083 4.660 4.740 0.006 0.000 0.185 21 N C -0.145 175.372 175.510 0.013 0.000 1.109 21 N CA 1.366 54.422 53.050 0.009 0.000 0.903 21 N CB 0.616 39.105 38.487 0.004 0.000 0.969 21 N HN 0.093 8.477 8.380 0.007 0.000 0.450 22 L N -9.906 111.332 121.223 0.026 0.000 2.786 22 L HA 0.529 4.876 4.340 0.012 0.000 0.259 22 L C -2.519 174.387 176.870 0.060 0.000 1.099 22 L CA -1.131 53.726 54.840 0.029 0.000 0.995 22 L CB 1.470 43.546 42.059 0.028 0.000 1.580 22 L HN -0.593 7.598 8.230 0.033 0.058 0.373 23 c N -3.389 115.241 118.600 0.051 0.000 2.451 23 c HA 0.954 5.734 4.570 0.115 -0.142 0.391 23 c C -0.564 173.622 174.090 0.159 0.000 1.286 23 c CA -1.177 55.192 56.329 0.066 0.000 1.935 23 c CB 2.627 45.102 42.510 -0.058 0.000 2.188 23 c HN -0.162 8.083 8.230 0.026 0.000 0.523 24 Y N -4.057 116.224 120.300 -0.031 0.000 2.764 24 Y HA 0.263 4.876 4.550 -0.033 -0.083 0.331 24 Y C -2.908 172.961 175.900 -0.051 0.000 1.280 24 Y CA -1.412 56.666 58.100 -0.036 0.000 1.065 24 Y CB 2.204 40.644 38.460 -0.033 0.000 1.319 24 Y HN 0.407 8.563 8.280 -0.256 -0.030 0.453 25 R N -1.454 119.043 120.500 -0.004 0.000 2.500 25 R HA 0.302 4.415 4.340 -0.379 0.000 0.299 25 R C -1.436 174.820 176.300 -0.073 0.000 1.038 25 R CA -0.711 55.287 56.100 -0.169 0.000 0.903 25 R CB 2.320 32.560 30.300 -0.101 0.000 1.177 25 R HN -0.001 8.357 8.270 0.216 0.042 0.455 26 K N 4.396 124.675 120.400 -0.201 0.000 2.139 26 K HA 0.210 4.521 4.320 -0.225 -0.127 0.243 26 K C -1.289 174.828 176.600 -0.804 0.000 0.983 26 K CA -0.905 55.122 56.287 -0.433 0.000 0.890 26 K CB 2.948 35.088 32.500 -0.601 0.000 1.090 26 K HN -0.126 7.816 8.250 -0.311 0.121 0.445 27 M N -1.849 117.242 119.600 -0.849 0.000 2.465 27 M HA 0.134 4.008 4.480 -1.010 0.000 0.284 27 M C -2.233 173.845 176.300 -0.371 0.000 1.212 27 M CA -0.276 54.582 55.300 -0.737 0.000 0.910 27 M CB 3.517 35.941 32.600 -0.294 0.000 1.725 27 M HN -0.369 7.552 8.290 -0.615 0.000 0.477 28 W N -2.159 119.185 121.300 0.074 0.000 4.483 28 W HA 0.400 5.155 4.660 0.158 0.000 0.225 28 W C -2.532 174.024 176.519 0.061 0.000 3.472 28 W CA 0.444 57.855 57.345 0.111 0.000 1.137 28 W CB 0.685 30.223 29.460 0.130 0.000 2.116 28 W HN 0.048 8.114 8.180 -0.190 0.000 0.349 29 c N 1.420 120.353 118.600 0.554 0.000 3.234 29 c HA 0.175 4.896 4.570 0.250 0.000 0.439 29 c C -1.580 172.593 174.090 0.140 0.000 0.946 29 c CA 0.194 56.677 56.329 0.258 0.000 1.193 29 c CB 1.445 44.028 42.510 0.122 0.000 1.579 29 c HN -0.118 8.524 8.230 0.686 0.000 0.614 30 D N 3.835 124.313 120.400 0.129 0.000 2.314 30 D HA -0.025 4.598 4.640 -0.028 0.000 0.252 30 D C 2.194 178.456 176.300 -0.063 0.000 1.295 30 D CA 0.478 54.492 54.000 0.024 0.000 0.995 30 D CB 1.066 41.907 40.800 0.068 0.000 1.125 30 D HN -0.005 8.464 8.370 0.165 0.000 0.537 31 A N 0.353 123.084 122.820 -0.150 0.000 1.944 31 A HA -0.264 3.849 4.320 -0.345 0.000 0.222 31 A C 0.337 177.663 177.584 -0.430 0.000 1.237 31 A CA 2.563 54.387 52.037 -0.356 0.000 0.668 31 A CB -0.374 18.359 19.000 -0.445 0.000 0.830 31 A HN 0.529 8.606 8.150 -0.122 0.000 0.471 32 F N -6.242 113.704 119.950 -0.008 0.000 2.682 32 F HA 0.120 4.637 4.527 -0.017 0.000 0.308 32 F C -0.997 174.800 175.800 -0.005 0.000 1.093 32 F CA -1.622 56.372 58.000 -0.009 0.000 1.244 32 F CB 0.519 39.516 39.000 -0.004 0.000 1.052 32 F HN -0.796 7.523 8.300 0.038 0.004 0.573 33 c N 0.485 119.180 118.600 0.158 0.000 2.877 33 c HA -0.376 4.255 4.570 0.102 0.000 0.269 33 c C -0.506 173.649 174.090 0.109 0.000 1.132 33 c CA -0.059 56.336 56.329 0.110 0.000 2.588 33 c CB -2.604 39.948 42.510 0.069 0.000 1.574 33 c HN -0.244 7.933 8.230 0.113 0.120 0.439 34 S N 3.931 119.696 115.700 0.109 0.000 2.671 34 S HA 0.141 4.650 4.470 0.066 0.000 0.272 34 S C 0.686 175.317 174.600 0.053 0.000 1.174 34 S CA -0.136 58.111 58.200 0.077 0.000 1.004 34 S CB 1.456 64.705 63.200 0.082 0.000 1.077 34 S HN -0.066 8.314 8.310 0.117 0.000 0.553 35 S N 0.654 116.375 115.700 0.036 0.000 2.607 35 S HA -0.000 4.486 4.470 0.027 0.000 0.224 35 S C -0.121 174.499 174.600 0.032 0.000 0.969 35 S CA 1.086 59.303 58.200 0.028 0.000 0.927 35 S CB -0.087 63.123 63.200 0.017 0.000 0.772 35 S HN 0.280 8.608 8.310 0.031 0.000 0.533 36 R N -0.007 120.518 120.500 0.042 0.000 2.319 36 R HA 0.040 4.400 4.340 0.035 0.000 0.204 36 R C 0.530 176.858 176.300 0.046 0.000 0.954 36 R CA -0.709 55.417 56.100 0.042 0.000 1.066 36 R CB -1.241 29.089 30.300 0.050 0.000 0.991 36 R HN -0.145 8.061 8.270 0.048 0.093 0.486 37 G N -0.128 108.700 108.800 0.048 0.000 2.615 37 G HA2 -0.356 3.631 3.960 0.044 0.000 0.218 37 G HA3 -0.356 3.629 3.960 0.042 0.000 0.218 37 G C -1.436 173.504 174.900 0.068 0.000 1.339 37 G CA -0.385 44.744 45.100 0.049 0.000 0.884 37 G HN -0.563 7.654 8.290 0.046 0.101 0.559 38 K N -0.673 119.768 120.400 0.067 0.000 2.842 38 K HA 0.145 4.553 4.320 0.147 0.000 0.310 38 K C -0.345 176.311 176.600 0.093 0.000 0.992 38 K CA -1.053 55.298 56.287 0.107 0.000 1.207 38 K CB 0.122 32.672 32.500 0.083 0.000 1.478 38 K HN -0.206 8.073 8.250 0.048 0.000 0.601 39 V N -2.617 117.351 119.914 0.090 0.000 3.770 39 V HA 0.105 4.258 4.120 0.054 0.000 0.288 39 V C -1.078 174.926 176.094 -0.151 0.000 1.291 39 V CA -1.496 60.830 62.300 0.043 0.000 0.948 39 V CB 1.130 33.091 31.823 0.229 0.000 1.269 39 V HN -0.333 7.919 8.190 0.103 0.000 0.469 40 V N -1.405 118.362 119.914 -0.245 0.000 2.763 40 V HA 0.272 4.274 4.120 -0.431 -0.140 0.257 40 V C -1.123 174.678 176.094 -0.489 0.000 0.906 40 V CA -0.796 61.228 62.300 -0.461 0.000 0.894 40 V CB 1.060 32.487 31.823 -0.660 0.000 1.052 40 V HN 0.043 8.141 8.190 -0.154 0.000 0.491 41 E N 5.370 125.317 120.200 -0.423 0.000 2.206 41 E HA 0.252 4.511 4.350 -0.152 0.000 0.244 41 E C -0.485 175.917 176.600 -0.330 0.000 1.055 41 E CA -1.094 55.171 56.400 -0.225 0.000 0.970 41 E CB -0.847 28.908 29.700 0.092 0.000 1.256 41 E HN -0.205 7.793 8.360 -0.604 0.000 0.456 42 L N 1.129 122.102 121.223 -0.416 0.000 2.482 42 L HA 0.149 4.017 4.340 -0.959 -0.103 0.242 42 L C 0.282 176.663 176.870 -0.815 0.000 1.210 42 L CA 0.169 54.599 54.840 -0.683 0.000 0.819 42 L CB 0.597 42.445 42.059 -0.351 0.000 1.203 42 L HN 0.043 8.053 8.230 -0.367 0.000 0.495 43 G N -3.499 104.655 108.800 -1.076 0.000 2.564 43 G HA2 -0.013 4.067 3.960 -0.207 0.000 0.139 43 G HA3 -0.013 3.821 3.960 -0.210 0.000 0.139 43 G C -2.339 172.503 174.900 -0.096 0.000 1.147 43 G CA 0.250 45.089 45.100 -0.435 0.000 1.031 43 G HN -0.081 7.648 8.290 -1.154 -0.131 0.482 44 c N 0.623 119.453 118.600 0.383 0.000 2.595 44 c HA 0.858 5.721 4.570 0.253 -0.141 0.338 44 c C -1.100 173.202 174.090 0.353 0.000 1.219 44 c CA -1.919 54.611 56.329 0.335 0.000 1.811 44 c CB 3.205 45.804 42.510 0.149 0.000 2.313 44 c HN 0.154 8.674 8.230 0.483 0.000 0.499 45 A N 0.008 122.923 122.820 0.159 0.000 2.583 45 A HA 0.272 4.551 4.320 -0.069 0.000 0.292 45 A C -1.868 175.712 177.584 -0.007 0.000 1.045 45 A CA -0.275 51.746 52.037 -0.026 0.000 0.672 45 A CB 2.323 21.200 19.000 -0.205 0.000 1.283 45 A HN 0.466 8.703 8.150 0.146 0.000 0.419 46 A N 0.010 122.809 122.820 -0.034 0.000 1.877 46 A HA -0.023 4.546 4.320 -0.007 -0.253 0.216 46 A C 0.025 177.601 177.584 -0.014 0.000 1.186 46 A CA 2.388 54.413 52.037 -0.019 0.000 0.620 46 A CB -0.054 18.930 19.000 -0.028 0.000 0.822 46 A HN 0.472 8.586 8.150 -0.060 0.000 0.443 47 T N -7.302 107.236 114.554 -0.027 0.000 2.769 47 T HA 0.009 4.359 4.350 -0.001 0.000 0.306 47 T C -0.981 173.704 174.700 -0.025 0.000 1.400 47 T CA -1.141 60.950 62.100 -0.015 0.000 1.007 47 T CB 0.860 69.719 68.868 -0.016 0.000 1.392 47 T HN -0.643 7.568 8.240 -0.049 0.000 0.500 48 c N 2.399 120.995 118.600 -0.007 0.000 2.262 48 c HA 0.116 4.693 4.570 0.012 0.000 0.410 48 c C 0.261 174.329 174.090 -0.037 0.000 1.495 48 c CA -1.538 54.787 56.329 -0.007 0.000 1.410 48 c CB -2.468 40.044 42.510 0.003 0.000 2.542 48 c HN 0.202 8.433 8.230 0.001 0.000 0.624 49 P HA -0.070 4.301 4.420 -0.080 0.000 0.249 49 P C -0.744 176.518 177.300 -0.063 0.000 1.241 49 P CA -0.238 62.804 63.100 -0.097 0.000 0.781 49 P CB 0.205 31.791 31.700 -0.190 0.000 1.088 50 S N -1.364 114.312 115.700 -0.039 0.000 2.553 50 S HA -0.388 4.070 4.470 -0.019 0.000 0.293 50 S C -0.226 174.355 174.600 -0.032 0.000 1.296 50 S CA 1.751 59.936 58.200 -0.025 0.000 1.046 50 S CB 0.458 63.649 63.200 -0.014 0.000 0.810 50 S HN -0.418 7.775 8.310 -0.031 0.098 0.505 51 K N 5.311 125.689 120.400 -0.036 0.000 4.260 51 K HA 0.214 4.508 4.320 -0.042 0.000 0.295 51 K C 0.433 177.002 176.600 -0.052 0.000 1.029 51 K CA -0.609 55.649 56.287 -0.049 0.000 1.752 51 K CB 0.961 33.422 32.500 -0.064 0.000 3.226 51 K HN -0.058 8.172 8.250 -0.033 0.000 0.891 52 K N -0.724 119.629 120.400 -0.078 0.000 2.469 52 K HA 0.329 4.625 4.320 -0.040 0.000 0.228 52 K C -0.686 175.869 176.600 -0.075 0.000 1.266 52 K CA 0.071 56.319 56.287 -0.065 0.000 0.775 52 K CB -0.895 31.567 32.500 -0.063 0.000 1.582 52 K HN 0.367 8.553 8.250 -0.107 0.000 0.415 53 P HA -0.064 4.360 4.420 0.006 0.000 0.197 53 P C -0.062 177.205 177.300 -0.056 0.000 1.043 53 P CA 1.247 64.274 63.100 -0.121 0.000 0.815 53 P CB 0.118 31.639 31.700 -0.298 0.000 0.666 54 Y N -6.800 113.535 120.300 0.059 0.000 2.481 54 Y HA 0.223 4.807 4.550 0.057 0.000 0.247 54 Y C -1.169 174.793 175.900 0.103 0.000 1.151 54 Y CA -1.965 56.179 58.100 0.074 0.000 1.238 54 Y CB -0.162 38.348 38.460 0.084 0.000 1.179 54 Y HN -0.479 6.909 8.280 -1.487 0.000 0.524 55 E N 2.900 123.041 120.200 -0.098 0.000 1.833 55 E HA -0.139 4.348 4.350 0.228 0.000 0.258 55 E C -0.617 176.012 176.600 0.048 0.000 1.257 55 E CA 0.247 56.681 56.400 0.057 0.000 1.003 55 E CB -1.037 28.649 29.700 -0.024 0.000 1.068 55 E HN -0.006 8.105 8.360 -0.332 0.050 0.422 56 E N 5.376 125.612 120.200 0.060 0.000 1.936 56 E HA -0.032 4.325 4.350 0.012 0.000 0.267 56 E C -1.576 175.001 176.600 -0.039 0.000 1.076 56 E CA -0.463 55.942 56.400 0.008 0.000 0.870 56 E CB 0.156 29.864 29.700 0.013 0.000 1.093 56 E HN -0.217 8.201 8.360 0.110 0.008 0.411 57 V N 5.757 125.661 119.914 -0.017 0.000 3.096 57 V HA 0.431 4.764 4.120 -0.022 -0.226 0.319 57 V C -0.418 175.688 176.094 0.020 0.000 1.082 57 V CA -2.615 59.686 62.300 0.001 0.000 1.022 57 V CB 2.059 33.889 31.823 0.011 0.000 1.103 57 V HN -0.318 7.869 8.190 -0.006 0.000 0.455 58 T N 1.695 116.286 114.554 0.062 0.000 2.618 58 T HA 0.218 4.585 4.350 0.029 0.000 0.286 58 T C -1.324 173.429 174.700 0.088 0.000 1.027 58 T CA -1.772 60.356 62.100 0.046 0.000 1.063 58 T CB 1.865 70.742 68.868 0.014 0.000 1.440 58 T HN -0.160 8.133 8.240 0.127 0.023 0.505 59 c N -0.837 117.798 118.600 0.058 0.000 3.259 59 c HA 0.646 5.448 4.570 0.124 -0.158 0.328 59 c C -1.598 172.513 174.090 0.035 0.000 1.425 59 c CA -1.182 55.188 56.329 0.069 0.000 1.465 59 c CB 4.217 46.755 42.510 0.046 0.000 1.890 59 c HN 0.139 8.389 8.230 0.034 0.000 0.450 60 c N 0.948 119.565 118.600 0.029 0.000 3.073 60 c HA 0.289 4.863 4.570 0.006 0.000 0.412 60 c C -1.613 172.475 174.090 -0.002 0.000 1.040 60 c CA 0.318 56.650 56.329 0.005 0.000 1.254 60 c CB 0.955 43.457 42.510 -0.013 0.000 1.642 60 c HN 0.348 8.604 8.230 0.043 0.000 0.530 61 S N 4.913 120.613 115.700 -0.002 0.000 2.512 61 S HA 0.021 4.487 4.470 -0.007 0.000 0.216 61 S C -0.629 173.964 174.600 -0.011 0.000 1.006 61 S CA 0.410 58.607 58.200 -0.005 0.000 0.915 61 S CB 0.654 63.855 63.200 0.001 0.000 0.824 61 S HN 0.073 8.384 8.310 0.002 0.000 0.497 62 T N 3.531 118.080 114.554 -0.009 0.000 2.754 62 T HA -0.020 4.326 4.350 -0.005 0.000 0.286 62 T C -0.766 173.926 174.700 -0.014 0.000 0.997 62 T CA 0.128 62.224 62.100 -0.007 0.000 0.982 62 T CB 0.632 69.501 68.868 0.001 0.000 1.027 62 T HN -0.908 7.329 8.240 -0.005 0.000 0.529 63 D N 1.469 121.865 120.400 -0.007 0.000 2.401 63 D HA -0.192 4.433 4.640 -0.026 0.000 0.254 63 D C -0.154 176.150 176.300 0.006 0.000 1.192 63 D CA 1.260 55.255 54.000 -0.009 0.000 0.885 63 D CB -0.041 40.761 40.800 0.002 0.000 1.147 63 D HN 0.053 8.422 8.370 -0.002 0.000 0.478 64 K N -1.428 118.957 120.400 -0.024 0.000 3.148 64 K HA -0.354 3.885 4.320 -0.134 0.000 0.267 64 K C -0.440 176.241 176.600 0.135 0.000 0.996 64 K CA 1.022 57.357 56.287 0.080 0.000 0.737 64 K CB -2.876 29.740 32.500 0.194 0.000 1.308 64 K HN 0.424 8.625 8.250 -0.081 0.000 0.470 65 c N -5.997 112.619 118.600 0.027 0.000 2.625 65 c HA 0.143 4.747 4.570 0.057 0.000 0.285 65 c C 0.362 174.489 174.090 0.062 0.000 1.279 65 c CA -1.900 54.454 56.329 0.042 0.000 1.698 65 c CB -0.808 41.707 42.510 0.008 0.000 1.821 65 c HN 0.022 8.224 8.230 -0.046 0.000 0.600 66 N N 0.093 118.868 118.700 0.125 0.000 2.251 66 N HA 0.357 5.135 4.740 0.062 0.000 0.217 66 N C -2.328 173.360 175.510 0.296 0.000 1.124 66 N CA -1.148 52.008 53.050 0.177 0.000 0.843 66 N CB 0.629 39.171 38.487 0.092 0.000 1.024 66 N HN -0.346 8.017 8.380 0.116 0.087 0.501 67 P HA 0.140 4.532 4.420 -0.046 0.000 0.256 67 P C -0.952 176.348 177.300 -0.000 0.000 1.689 67 P CA -0.703 62.402 63.100 0.008 0.000 1.124 67 P CB -1.835 29.822 31.700 -0.072 0.000 1.766 68 H N 2.931 121.973 119.070 -0.047 0.000 2.889 68 H HA -0.137 4.394 4.556 -0.042 0.000 0.383 68 H C -1.325 173.977 175.328 -0.043 0.000 1.433 68 H CA -1.629 54.390 56.048 -0.048 0.000 1.461 68 H CB -0.949 28.776 29.762 -0.061 0.000 1.475 68 H HN -0.392 8.160 8.280 0.455 0.000 0.611 69 P HA 0.280 4.629 4.420 -0.119 0.000 0.285 69 P C -1.570 175.680 177.300 -0.083 0.000 1.448 69 P CA -0.464 62.586 63.100 -0.084 0.000 0.953 69 P CB -0.221 31.465 31.700 -0.023 0.000 1.175 70 K N 1.677 121.985 120.400 -0.153 0.000 2.604 70 K HA 0.142 4.440 4.320 -0.036 0.000 0.201 70 K C 0.125 176.672 176.600 -0.088 0.000 1.733 70 K CA 0.303 56.537 56.287 -0.088 0.000 1.115 70 K CB -0.238 32.224 32.500 -0.064 0.000 1.532 70 K HN 0.308 8.425 8.250 -0.222 0.000 0.595 71 Q N 2.406 122.131 119.800 -0.125 0.000 2.442 71 Q HA -0.143 4.154 4.340 -0.073 0.000 0.244 71 Q C -0.129 175.836 176.000 -0.058 0.000 1.302 71 Q CA 1.237 56.988 55.803 -0.088 0.000 0.889 71 Q CB -0.707 27.967 28.738 -0.105 0.000 1.578 71 Q HN 0.070 8.231 8.270 -0.182 0.000 0.526 72 R N 4.211 124.687 120.500 -0.040 0.000 3.971 72 R HA 0.175 4.499 4.340 -0.027 0.000 0.243 72 R C -2.765 173.524 176.300 -0.017 0.000 1.054 72 R CA -1.646 54.438 56.100 -0.028 0.000 1.243 72 R CB 1.215 31.497 30.300 -0.029 0.000 1.244 72 R HN -0.194 8.045 8.270 -0.035 0.010 0.547 73 P HA 0.267 4.684 4.420 -0.006 0.000 0.275 73 P C 0.953 178.249 177.300 -0.006 0.000 1.228 73 P CA -0.335 62.761 63.100 -0.008 0.000 0.786 73 P CB 0.668 32.363 31.700 -0.007 0.000 0.927 74 G N 0.000 108.799 108.800 -0.002 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 74 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 74 G HN 0.000 8.289 8.290 -0.001 0.000 0.000