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 2coo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHQE IKGRKTLATP AVRRLAMENN IKLSEVVGSG KDGRILKEDI DATA SEQUENCE LNYLEKQTGA ILPPSGPSSG 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 3.960 3.960 -0.000 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 1.271 116.973 115.700 0.003 0.000 3.549 2 S HA -0.186 4.286 4.470 0.003 0.000 0.366 2 S C -0.985 173.617 174.600 0.004 0.000 1.012 2 S CA -0.052 58.150 58.200 0.003 0.000 1.141 2 S CB -0.017 63.184 63.200 0.003 0.000 0.910 2 S HN -0.061 8.251 8.310 0.003 0.000 0.471 3 S N -0.243 115.459 115.700 0.004 0.000 2.508 3 S HA 0.134 4.607 4.470 0.004 0.000 0.284 3 S C 0.091 174.695 174.600 0.006 0.000 1.192 3 S CA 0.073 58.276 58.200 0.005 0.000 1.070 3 S CB 0.769 63.971 63.200 0.004 0.000 1.004 3 S HN -0.298 8.004 8.310 0.004 0.010 0.493 4 G N 2.068 110.873 108.800 0.007 0.000 2.605 4 G HA2 0.177 4.143 3.960 0.010 0.000 0.296 4 G HA3 0.177 4.143 3.960 0.010 0.000 0.296 4 G C -1.619 173.288 174.900 0.012 0.000 1.304 4 G CA -0.373 44.733 45.100 0.010 0.000 0.941 4 G HN 0.089 8.383 8.290 0.007 0.000 0.475 5 S N 0.248 115.958 115.700 0.017 0.000 2.513 5 S HA 0.260 4.741 4.470 0.017 0.000 0.276 5 S C 1.018 175.633 174.600 0.025 0.000 1.254 5 S CA -0.569 57.644 58.200 0.022 0.000 1.053 5 S CB 1.170 64.387 63.200 0.027 0.000 0.958 5 S HN -0.062 8.259 8.310 0.019 0.000 0.491 6 S N 4.057 119.771 115.700 0.023 0.000 2.390 6 S HA -0.209 4.270 4.470 0.016 0.000 0.234 6 S C 0.495 175.113 174.600 0.029 0.000 1.063 6 S CA 1.566 59.779 58.200 0.022 0.000 1.108 6 S CB 0.328 63.541 63.200 0.021 0.000 0.975 6 S HN 0.359 8.681 8.310 0.020 0.000 0.442 7 G N -0.241 108.590 108.800 0.051 0.000 2.371 7 G HA2 -0.173 3.850 3.960 0.105 0.000 0.663 7 G HA3 -0.173 3.808 3.960 0.034 0.000 0.663 7 G C -2.541 172.432 174.900 0.121 0.000 1.311 7 G CA -0.515 44.629 45.100 0.074 0.000 0.985 7 G HN -0.248 8.076 8.290 0.055 -0.002 0.566 8 H N -2.748 116.325 119.070 0.005 0.000 2.930 8 H HA 0.443 5.002 4.556 0.006 0.000 0.371 8 H C -1.991 173.340 175.328 0.006 0.000 1.169 8 H CA -0.609 55.442 56.048 0.006 0.000 1.157 8 H CB 0.734 30.500 29.762 0.007 0.000 1.789 8 H HN -0.001 8.292 8.280 0.022 0.000 0.547 9 Q N 3.131 122.868 119.800 -0.104 0.000 2.615 9 Q HA 0.208 4.365 4.340 -0.304 0.000 0.298 9 Q C -1.808 174.186 176.000 -0.010 0.000 1.023 9 Q CA -1.038 54.678 55.803 -0.145 0.000 0.768 9 Q CB 1.846 30.531 28.738 -0.089 0.000 1.500 9 Q HN 0.290 8.592 8.270 0.053 0.000 0.441 10 E N -0.500 119.690 120.200 -0.017 0.000 2.317 10 E HA 0.372 4.745 4.350 0.039 0.000 0.270 10 E C -1.587 175.017 176.600 0.006 0.000 0.885 10 E CA -0.557 55.854 56.400 0.019 0.000 0.760 10 E CB 1.384 31.103 29.700 0.033 0.000 1.227 10 E HN 0.075 8.405 8.360 -0.051 0.000 0.434 11 I N 1.899 122.478 120.570 0.014 0.000 2.530 11 I HA 0.231 4.402 4.170 0.003 0.000 0.297 11 I C -0.456 175.666 176.117 0.009 0.000 1.011 11 I CA -0.844 60.461 61.300 0.008 0.000 1.107 11 I CB 2.401 40.407 38.000 0.010 0.000 1.285 11 I HN 0.168 8.391 8.210 0.022 0.000 0.436 12 K N 7.446 127.849 120.400 0.006 0.000 2.505 12 K HA -0.197 4.126 4.320 0.006 0.000 0.272 12 K C -0.252 176.353 176.600 0.007 0.000 0.963 12 K CA 0.914 57.204 56.287 0.006 0.000 0.932 12 K CB 0.107 32.609 32.500 0.003 0.000 0.924 12 K HN 0.338 8.590 8.250 0.003 0.000 0.520 13 G N 0.653 109.457 108.800 0.006 0.000 2.678 13 G HA2 -0.149 3.814 3.960 0.005 0.000 0.175 13 G HA3 -0.149 3.815 3.960 0.007 0.000 0.175 13 G C -0.252 174.652 174.900 0.006 0.000 1.078 13 G CA -0.627 44.476 45.100 0.006 0.000 0.864 13 G HN 0.130 8.423 8.290 0.005 0.000 0.521 14 R N -1.153 119.350 120.500 0.004 0.000 2.070 14 R HA -0.132 4.211 4.340 0.005 0.000 0.232 14 R C 0.867 177.168 176.300 0.001 0.000 1.138 14 R CA 0.929 57.032 56.100 0.003 0.000 0.936 14 R CB 0.174 30.476 30.300 0.003 0.000 0.839 14 R HN 0.049 8.321 8.270 0.004 0.000 0.429 15 K N 1.712 122.112 120.400 0.000 0.000 2.379 15 K HA -0.020 4.298 4.320 -0.003 0.000 0.284 15 K C -0.475 176.124 176.600 -0.002 0.000 1.044 15 K CA -0.019 56.267 56.287 -0.002 0.000 0.974 15 K CB 0.269 32.768 32.500 -0.002 0.000 0.962 15 K HN -0.262 7.988 8.250 0.001 0.000 0.474 16 T N 3.518 118.069 114.554 -0.005 0.000 2.889 16 T HA 0.097 4.445 4.350 -0.004 0.000 0.291 16 T C 0.046 174.742 174.700 -0.006 0.000 0.995 16 T CA -0.401 61.696 62.100 -0.006 0.000 1.092 16 T CB 0.829 69.690 68.868 -0.012 0.000 0.954 16 T HN 0.120 8.356 8.240 -0.007 0.000 0.506 17 L N 7.776 128.996 121.223 -0.004 0.000 2.272 17 L HA 0.244 4.582 4.340 -0.004 0.000 0.284 17 L C -2.431 174.436 176.870 -0.005 0.000 1.045 17 L CA -0.548 54.290 54.840 -0.003 0.000 0.842 17 L CB 0.600 42.658 42.059 -0.001 0.000 1.224 17 L HN 0.445 8.673 8.230 -0.003 0.000 0.430 18 A N 3.955 126.771 122.820 -0.007 0.000 2.581 18 A HA 0.185 4.502 4.320 -0.005 0.000 0.294 18 A C -1.183 176.395 177.584 -0.009 0.000 1.035 18 A CA -0.187 51.845 52.037 -0.008 0.000 0.684 18 A CB 2.928 21.920 19.000 -0.013 0.000 1.282 18 A HN -0.094 8.052 8.150 -0.007 0.000 0.417 19 T N 0.013 114.563 114.554 -0.008 0.000 2.788 19 T HA -0.012 4.334 4.350 -0.006 0.000 0.333 19 T C -0.017 174.677 174.700 -0.010 0.000 1.090 19 T CA -1.715 60.381 62.100 -0.007 0.000 1.094 19 T CB -1.264 67.601 68.868 -0.006 0.000 0.999 19 T HN 0.500 8.736 8.240 -0.007 0.000 0.549 20 P HA -0.141 4.272 4.420 -0.012 0.000 0.216 20 P C 1.109 178.401 177.300 -0.012 0.000 1.153 20 P CA 2.472 65.566 63.100 -0.010 0.000 0.844 20 P CB -0.004 31.692 31.700 -0.008 0.000 0.787 21 A N -1.780 121.034 122.820 -0.010 0.000 2.019 21 A HA -0.147 4.167 4.320 -0.010 0.000 0.219 21 A C 2.554 180.130 177.584 -0.013 0.000 1.164 21 A CA 2.590 54.621 52.037 -0.010 0.000 0.644 21 A CB -1.024 17.972 19.000 -0.007 0.000 0.805 21 A HN 0.270 8.415 8.150 -0.008 0.000 0.449 22 V N -2.593 117.312 119.914 -0.014 0.000 2.535 22 V HA -0.419 3.691 4.120 -0.018 0.000 0.246 22 V C 1.853 177.930 176.094 -0.029 0.000 1.045 22 V CA 2.858 65.147 62.300 -0.019 0.000 1.058 22 V CB -0.218 31.596 31.823 -0.016 0.000 0.689 22 V HN -0.367 7.694 8.190 -0.012 0.121 0.461 23 R N -1.192 119.293 120.500 -0.026 0.000 2.139 23 R HA -0.391 3.925 4.340 -0.040 0.000 0.243 23 R C 2.237 178.515 176.300 -0.037 0.000 1.145 23 R CA 3.620 59.701 56.100 -0.033 0.000 0.976 23 R CB -0.412 29.873 30.300 -0.025 0.000 0.866 23 R HN -0.330 7.848 8.270 -0.021 0.080 0.449 24 R N -0.887 119.595 120.500 -0.029 0.000 2.075 24 R HA -0.189 4.134 4.340 -0.029 0.000 0.226 24 R C 1.674 177.954 176.300 -0.033 0.000 1.114 24 R CA 2.845 58.928 56.100 -0.028 0.000 0.972 24 R CB -0.280 30.008 30.300 -0.019 0.000 0.869 24 R HN -0.721 7.514 8.270 -0.024 0.021 0.437 25 L N -1.920 119.284 121.223 -0.031 0.000 2.283 25 L HA -0.343 3.983 4.340 -0.023 0.000 0.217 25 L C 1.063 177.903 176.870 -0.050 0.000 1.104 25 L CA 2.736 57.557 54.840 -0.032 0.000 0.772 25 L CB -0.497 41.546 42.059 -0.026 0.000 0.899 25 L HN -0.576 7.567 8.230 -0.027 0.071 0.439 26 A N -2.757 120.021 122.820 -0.071 0.000 1.862 26 A HA -0.151 4.088 4.320 -0.136 0.000 0.211 26 A C 1.873 179.407 177.584 -0.084 0.000 1.220 26 A CA 2.502 54.472 52.037 -0.112 0.000 0.616 26 A CB -0.261 18.651 19.000 -0.147 0.000 0.878 26 A HN -0.776 7.277 8.150 -0.063 0.060 0.453 27 M N -2.508 117.055 119.600 -0.062 0.000 2.337 27 M HA -0.353 4.099 4.480 -0.047 0.000 0.261 27 M C 1.546 177.826 176.300 -0.033 0.000 1.067 27 M CA 3.107 58.381 55.300 -0.044 0.000 1.074 27 M CB -0.244 32.336 32.600 -0.033 0.000 1.395 27 M HN -0.683 7.571 8.290 -0.059 0.000 0.431 28 E N -2.586 117.596 120.200 -0.031 0.000 2.122 28 E HA -0.044 4.297 4.350 -0.016 0.000 0.190 28 E C 1.071 177.662 176.600 -0.016 0.000 0.977 28 E CA 1.684 58.072 56.400 -0.020 0.000 0.820 28 E CB 0.162 29.852 29.700 -0.016 0.000 0.770 28 E HN -0.126 8.164 8.360 -0.037 0.048 0.462 29 N N -3.059 115.627 118.700 -0.024 0.000 2.251 29 N HA 0.055 4.797 4.740 0.003 0.000 0.217 29 N C -1.043 174.459 175.510 -0.012 0.000 1.124 29 N CA -0.431 52.614 53.050 -0.010 0.000 0.843 29 N CB 0.482 38.967 38.487 -0.003 0.000 1.024 29 N HN -0.509 7.740 8.380 -0.039 0.109 0.501 30 N N -1.547 117.137 118.700 -0.026 0.000 2.716 30 N HA -0.430 4.291 4.740 -0.031 0.000 0.250 30 N C -2.319 173.163 175.510 -0.046 0.000 1.033 30 N CA 1.210 54.246 53.050 -0.024 0.000 0.727 30 N CB -0.835 37.655 38.487 0.005 0.000 0.950 30 N HN -0.279 7.993 8.380 -0.028 0.091 0.541 31 I N -1.824 118.661 120.570 -0.142 0.000 2.385 31 I HA 0.015 4.002 4.170 -0.305 0.000 0.294 31 I C -0.423 175.502 176.117 -0.321 0.000 0.988 31 I CA -0.882 60.196 61.300 -0.370 0.000 1.265 31 I CB 1.252 38.860 38.000 -0.654 0.000 1.388 31 I HN -0.286 7.722 8.210 -0.131 0.123 0.480 32 K N 7.945 128.172 120.400 -0.288 0.000 2.171 32 K HA 0.056 4.317 4.320 -0.097 0.000 0.274 32 K C 0.609 177.115 176.600 -0.156 0.000 1.110 32 K CA -0.899 55.310 56.287 -0.129 0.000 0.952 32 K CB -1.503 31.000 32.500 0.006 0.000 1.309 32 K HN 0.237 8.318 8.250 -0.282 0.000 0.414 33 L N 4.709 125.843 121.223 -0.149 0.000 2.040 33 L HA -0.547 3.704 4.340 -0.150 0.000 0.228 33 L C 1.594 178.436 176.870 -0.046 0.000 1.092 33 L CA 3.808 58.584 54.840 -0.108 0.000 0.805 33 L CB -0.385 41.632 42.059 -0.070 0.000 0.905 33 L HN -0.087 8.060 8.230 -0.138 0.000 0.443 34 S N -3.593 112.096 115.700 -0.018 0.000 2.380 34 S HA -0.426 4.050 4.470 0.010 0.000 0.229 34 S C 1.524 176.149 174.600 0.041 0.000 1.043 34 S CA 2.882 61.089 58.200 0.012 0.000 1.038 34 S CB -0.422 62.788 63.200 0.017 0.000 0.872 34 S HN 0.176 8.470 8.310 -0.026 0.000 0.456 35 E N -1.932 118.308 120.200 0.067 0.000 2.150 35 E HA -0.161 4.257 4.350 0.113 0.000 0.193 35 E C 0.590 177.310 176.600 0.200 0.000 0.985 35 E CA 0.749 57.238 56.400 0.148 0.000 0.814 35 E CB 0.223 30.075 29.700 0.253 0.000 0.752 35 E HN -0.066 8.208 8.360 0.041 0.111 0.466 36 V N 1.723 121.726 119.914 0.149 0.000 2.416 36 V HA -0.290 4.070 4.120 0.399 0.000 0.267 36 V C -0.594 175.563 176.094 0.104 0.000 1.007 36 V CA 0.631 63.035 62.300 0.173 0.000 1.102 36 V CB -0.570 31.251 31.823 -0.004 0.000 1.035 36 V HN -0.362 7.716 8.190 0.036 0.133 0.473 37 V N 9.258 129.239 119.914 0.112 0.000 2.442 37 V HA -0.206 3.946 4.120 0.054 0.000 0.272 37 V C -0.084 176.039 176.094 0.049 0.000 0.989 37 V CA 0.699 63.038 62.300 0.065 0.000 1.123 37 V CB 0.515 32.370 31.823 0.053 0.000 1.008 37 V HN -0.415 7.864 8.190 0.149 0.000 0.469 38 G N 5.549 114.370 108.800 0.034 0.000 2.559 38 G HA2 -0.043 4.116 3.960 0.024 0.000 0.235 38 G HA3 -0.043 4.150 3.960 0.017 -0.222 0.235 38 G C -1.406 173.507 174.900 0.021 0.000 1.266 38 G CA 0.202 45.316 45.100 0.024 0.000 0.847 38 G HN -0.409 7.901 8.290 0.032 0.000 0.583 39 S N 2.534 118.244 115.700 0.018 0.000 2.591 39 S HA 0.008 4.488 4.470 0.016 0.000 0.235 39 S C 0.689 175.295 174.600 0.011 0.000 1.074 39 S CA 0.218 58.427 58.200 0.015 0.000 0.925 39 S CB 1.177 64.386 63.200 0.016 0.000 0.818 39 S HN -0.009 8.505 8.310 0.016 -0.194 0.535 40 G N 1.718 110.524 108.800 0.009 0.000 2.469 40 G HA2 -0.244 3.720 3.960 0.006 0.000 0.229 40 G HA3 -0.244 3.773 3.960 0.006 -0.054 0.229 40 G C -0.395 174.509 174.900 0.006 0.000 1.222 40 G CA 0.155 45.260 45.100 0.007 0.000 0.861 40 G HN -0.301 7.995 8.290 0.010 0.000 0.538 41 K N 1.854 122.257 120.400 0.005 0.000 2.013 41 K HA -0.385 3.938 4.320 0.005 0.000 0.225 41 K C 1.595 178.198 176.600 0.005 0.000 1.056 41 K CA 2.963 59.253 56.287 0.005 0.000 0.971 41 K CB -0.233 32.269 32.500 0.004 0.000 0.731 41 K HN 0.185 8.438 8.250 0.005 0.000 0.450 42 D N -0.950 119.453 120.400 0.004 0.000 2.982 42 D HA -0.027 4.616 4.640 0.004 0.000 0.238 42 D C -0.417 175.886 176.300 0.005 0.000 1.168 42 D CA -0.110 53.893 54.000 0.004 0.000 0.947 42 D CB -2.256 38.546 40.800 0.003 0.000 1.147 42 D HN -0.097 8.275 8.370 0.004 0.000 0.450 43 G N -0.811 107.993 108.800 0.007 0.000 2.309 43 G HA2 -0.491 3.476 3.960 0.011 0.000 0.286 43 G HA3 -0.491 3.475 3.960 0.009 0.000 0.286 43 G C -0.359 174.545 174.900 0.008 0.000 1.002 43 G CA 0.899 46.004 45.100 0.009 0.000 0.786 43 G HN 0.035 8.233 8.290 0.007 0.095 0.511 44 R N 0.166 120.670 120.500 0.006 0.000 2.404 44 R HA -0.017 4.556 4.340 0.002 -0.232 0.315 44 R C -0.551 175.752 176.300 0.005 0.000 1.032 44 R CA -0.194 55.908 56.100 0.004 0.000 0.992 44 R CB 0.239 30.540 30.300 0.002 0.000 0.959 44 R HN -0.935 7.273 8.270 0.006 0.066 0.428 45 I N 7.541 128.112 120.570 0.002 0.000 2.421 45 I HA 0.070 4.475 4.170 0.009 -0.230 0.291 45 I C -0.759 175.358 176.117 -0.000 0.000 1.089 45 I CA 0.566 61.867 61.300 0.002 0.000 1.354 45 I CB -1.024 36.973 38.000 -0.005 0.000 1.413 45 I HN 0.191 8.401 8.210 -0.000 0.000 0.513 46 L N 5.172 126.397 121.223 0.005 0.000 2.448 46 L HA 0.255 4.595 4.340 0.000 0.000 0.258 46 L C 1.494 178.366 176.870 0.003 0.000 1.104 46 L CA -1.654 53.188 54.840 0.003 0.000 0.800 46 L CB 0.802 42.865 42.059 0.006 0.000 1.241 46 L HN 0.280 8.821 8.230 0.009 -0.305 0.472 47 K N 0.895 121.296 120.400 0.002 0.000 2.103 47 K HA -0.488 3.830 4.320 -0.002 0.000 0.207 47 K C 1.722 178.328 176.600 0.010 0.000 1.048 47 K CA 4.101 60.390 56.287 0.002 0.000 0.930 47 K CB -0.436 32.065 32.500 0.002 0.000 0.716 47 K HN 0.687 8.938 8.250 0.002 0.000 0.444 48 E N -3.795 116.413 120.200 0.013 0.000 2.085 48 E HA -0.327 4.034 4.350 0.019 0.000 0.194 48 E C 2.003 178.622 176.600 0.031 0.000 0.994 48 E CA 2.799 59.210 56.400 0.019 0.000 0.801 48 E CB -0.881 28.829 29.700 0.017 0.000 0.743 48 E HN 0.453 8.804 8.360 0.010 0.015 0.453 49 D N -0.826 119.593 120.400 0.031 0.000 2.133 49 D HA -0.297 4.376 4.640 0.055 0.000 0.195 49 D C 1.862 178.208 176.300 0.076 0.000 0.997 49 D CA 3.182 57.212 54.000 0.050 0.000 0.840 49 D CB -0.417 40.406 40.800 0.038 0.000 0.947 49 D HN -0.613 7.682 8.370 0.022 0.089 0.452 50 I N -1.254 119.342 120.570 0.044 0.000 2.127 50 I HA -0.429 3.760 4.170 0.032 0.000 0.241 50 I C 2.053 178.224 176.117 0.091 0.000 1.075 50 I CA 2.585 63.911 61.300 0.043 0.000 1.334 50 I CB -0.811 37.187 38.000 -0.002 0.000 1.040 50 I HN -0.911 7.306 8.210 0.023 0.006 0.405 51 L N -2.314 118.945 121.223 0.060 0.000 2.353 51 L HA -0.398 3.978 4.340 0.059 0.000 0.220 51 L C 2.514 179.423 176.870 0.066 0.000 1.133 51 L CA 2.980 57.854 54.840 0.057 0.000 0.798 51 L CB -0.886 41.194 42.059 0.034 0.000 0.922 51 L HN -0.607 7.648 8.230 0.041 0.000 0.445 52 N N -2.935 115.812 118.700 0.078 0.000 2.392 52 N HA -0.030 4.905 4.740 0.041 -0.171 0.177 52 N C 0.964 176.526 175.510 0.086 0.000 1.066 52 N CA 1.112 54.201 53.050 0.065 0.000 0.895 52 N CB 0.302 38.821 38.487 0.052 0.000 0.988 52 N HN -0.295 7.953 8.380 0.083 0.182 0.457 53 Y N 1.961 122.261 120.300 0.001 0.000 2.314 53 Y HA -0.187 4.364 4.550 0.001 0.000 0.294 53 Y C 0.852 176.752 175.900 0.000 0.000 1.119 53 Y CA 3.114 61.215 58.100 0.001 0.000 1.179 53 Y CB 0.509 38.969 38.460 0.001 0.000 1.025 53 Y HN -0.369 7.874 8.280 0.233 0.178 0.541 54 L N -2.125 119.233 121.223 0.225 0.000 2.072 54 L HA -0.475 3.959 4.340 0.157 0.000 0.205 54 L C 1.597 178.471 176.870 0.006 0.000 1.079 54 L CA 3.021 57.938 54.840 0.129 0.000 0.752 54 L CB -0.331 41.807 42.059 0.131 0.000 0.906 54 L HN -0.200 8.179 8.230 0.248 0.000 0.436 55 E N -2.037 118.167 120.200 0.007 0.000 2.267 55 E HA -0.316 4.029 4.350 -0.008 0.000 0.197 55 E C 1.787 178.357 176.600 -0.050 0.000 0.998 55 E CA 2.560 58.951 56.400 -0.014 0.000 0.830 55 E CB -0.666 29.033 29.700 -0.002 0.000 0.751 55 E HN -0.331 8.050 8.360 0.035 0.000 0.491 56 K N -2.809 117.532 120.400 -0.098 0.000 2.242 56 K HA -0.059 4.207 4.320 -0.092 0.000 0.200 56 K C 1.129 177.619 176.600 -0.184 0.000 1.050 56 K CA 1.850 58.055 56.287 -0.136 0.000 0.981 56 K CB 0.354 32.756 32.500 -0.164 0.000 0.795 56 K HN -0.603 7.437 8.250 -0.105 0.146 0.477 57 Q N -2.001 117.640 119.800 -0.264 0.000 2.172 57 Q HA -0.182 4.004 4.340 -0.257 0.000 0.200 57 Q C 2.820 178.758 176.000 -0.102 0.000 0.964 57 Q CA 2.537 58.194 55.803 -0.242 0.000 0.855 57 Q CB -0.340 28.221 28.738 -0.295 0.000 0.918 57 Q HN -0.257 7.751 8.270 -0.290 0.088 0.444 58 T N -1.720 112.794 114.554 -0.066 0.000 2.821 58 T HA -0.196 4.142 4.350 -0.021 0.000 0.267 58 T C 1.526 176.206 174.700 -0.034 0.000 1.046 58 T CA 2.949 65.030 62.100 -0.032 0.000 1.139 58 T CB -0.199 68.660 68.868 -0.016 0.000 0.871 58 T HN 0.252 8.430 8.240 -0.072 0.018 0.454 59 G N 2.681 111.454 108.800 -0.045 0.000 4.084 59 G HA2 0.124 4.067 3.960 -0.028 0.000 0.293 59 G HA3 0.124 4.063 3.960 -0.035 0.000 0.293 59 G C -1.285 173.588 174.900 -0.044 0.000 1.303 59 G CA -0.973 44.104 45.100 -0.037 0.000 1.289 59 G HN -0.302 7.954 8.290 -0.056 0.000 0.609 60 A N 0.305 123.096 122.820 -0.048 0.000 2.246 60 A HA 0.135 4.422 4.320 -0.054 0.000 0.291 60 A C -0.238 177.327 177.584 -0.032 0.000 1.103 60 A CA -0.802 51.206 52.037 -0.048 0.000 0.844 60 A CB 1.394 20.361 19.000 -0.055 0.000 1.136 60 A HN -0.785 7.259 8.150 -0.045 0.079 0.500 61 I N -3.091 117.462 120.570 -0.028 0.000 2.297 61 I HA 0.304 4.463 4.170 -0.018 0.000 0.291 61 I C -0.988 175.120 176.117 -0.016 0.000 1.033 61 I CA 0.309 61.597 61.300 -0.019 0.000 1.253 61 I CB -0.837 37.153 38.000 -0.017 0.000 1.396 61 I HN 0.046 8.237 8.210 -0.032 0.000 0.476 62 L N 5.410 126.625 121.223 -0.013 0.000 2.409 62 L HA 0.641 4.975 4.340 -0.010 0.000 0.262 62 L C -2.085 174.780 176.870 -0.008 0.000 0.992 62 L CA -2.412 52.422 54.840 -0.010 0.000 0.817 62 L CB 0.754 42.807 42.059 -0.010 0.000 1.350 62 L HN -0.058 8.164 8.230 -0.013 0.000 0.411 63 P HA 0.246 4.663 4.420 -0.005 0.000 0.273 63 P C -1.047 176.250 177.300 -0.005 0.000 1.250 63 P CA -1.096 62.001 63.100 -0.005 0.000 0.793 63 P CB -0.645 31.053 31.700 -0.004 0.000 1.011 64 P HA -0.069 4.348 4.420 -0.004 0.000 0.216 64 P C -0.628 176.670 177.300 -0.003 0.000 1.153 64 P CA 0.699 63.797 63.100 -0.003 0.000 0.844 64 P CB 0.651 32.349 31.700 -0.003 0.000 0.787 65 S N -0.398 115.300 115.700 -0.003 0.000 3.405 65 S HA -0.272 4.196 4.470 -0.002 0.000 0.378 65 S C -0.359 174.239 174.600 -0.002 0.000 1.012 65 S CA 0.025 58.224 58.200 -0.002 0.000 1.144 65 S CB -0.212 62.987 63.200 -0.003 0.000 0.903 65 S HN -0.163 8.145 8.310 -0.003 0.000 0.470 66 G N -0.185 108.614 108.800 -0.002 0.000 2.347 66 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.341 66 G HA3 -0.074 3.886 3.960 -0.002 0.000 0.341 66 G C -2.909 171.990 174.900 -0.002 0.000 1.287 66 G CA -0.671 44.428 45.100 -0.002 0.000 0.984 66 G HN -0.736 7.535 8.290 -0.002 0.018 0.526 67 P HA -0.053 4.367 4.420 -0.001 0.000 0.219 67 P C -0.321 176.978 177.300 -0.002 0.000 1.150 67 P CA 0.449 63.548 63.100 -0.001 0.000 0.814 67 P CB 0.723 32.422 31.700 -0.001 0.000 0.787 68 S N -0.710 114.989 115.700 -0.001 0.000 2.558 68 S HA -0.200 4.270 4.470 -0.001 0.000 0.293 68 S C -1.100 173.499 174.600 -0.002 0.000 1.292 68 S CA 0.844 59.043 58.200 -0.002 0.000 1.063 68 S CB 0.503 63.702 63.200 -0.001 0.000 0.831 68 S HN -0.201 8.085 8.310 -0.001 0.023 0.499 69 S N 3.614 119.312 115.700 -0.002 0.000 2.614 69 S HA 0.213 4.681 4.470 -0.003 0.000 0.275 69 S C -1.224 173.374 174.600 -0.003 0.000 1.161 69 S CA -0.143 58.055 58.200 -0.003 0.000 0.969 69 S CB 1.694 64.892 63.200 -0.003 0.000 1.059 69 S HN 0.205 8.514 8.310 -0.002 0.000 0.482 70 G N 0.000 108.798 108.800 -0.004 0.000 5.446 70 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 70 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 70 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 70 G HN 0.000 8.287 8.290 -0.005 0.000 0.925