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 1ksq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SADQPKEEKK EcYYNLNDAS LcDNVLAPNV TKQEcccTSG AGWGDNcEIF DATA SEQUENCE PcPVLGTAEF TEMcPKGKGF VPAGE 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 S HA 0.000 4.454 4.470 -0.027 0.000 0.000 1 S C 0.000 174.585 174.600 -0.025 0.000 0.000 1 S CA 0.000 58.186 58.200 -0.024 0.000 0.000 1 S CB 0.000 63.192 63.200 -0.014 0.000 0.000 2 A N 0.984 123.792 122.820 -0.021 0.000 2.021 2 A HA 0.028 4.339 4.320 -0.014 0.000 0.216 2 A C 0.228 177.788 177.584 -0.039 0.000 1.163 2 A CA 1.799 53.824 52.037 -0.020 0.000 0.676 2 A CB -0.196 18.799 19.000 -0.009 0.000 0.818 2 A HN 0.227 8.366 8.150 -0.018 0.000 0.453 3 D N 0.704 121.079 120.400 -0.041 0.000 3.060 3 D HA 0.046 4.651 4.640 -0.058 0.000 0.245 3 D C -1.547 174.713 176.300 -0.066 0.000 1.274 3 D CA 0.488 54.457 54.000 -0.052 0.000 0.864 3 D CB -0.939 39.837 40.800 -0.040 0.000 1.073 3 D HN 0.426 8.775 8.370 -0.034 0.000 0.473 4 Q N -4.178 115.573 119.800 -0.081 0.000 2.837 4 Q HA 0.134 4.409 4.340 -0.109 0.000 0.239 4 Q C -3.175 172.757 176.000 -0.114 0.000 1.001 4 Q CA -1.728 54.017 55.803 -0.097 0.000 0.960 4 Q CB -0.495 28.195 28.738 -0.079 0.000 1.923 4 Q HN -0.679 7.448 8.270 -0.079 0.095 0.471 5 P HA -0.148 4.153 4.420 -0.199 0.000 0.257 5 P C -1.588 175.618 177.300 -0.156 0.000 1.227 5 P CA 0.585 63.573 63.100 -0.187 0.000 0.981 5 P CB -0.461 31.103 31.700 -0.227 0.000 1.044 6 K N 0.720 121.050 120.400 -0.117 0.000 2.587 6 K HA 0.071 4.331 4.320 -0.099 0.000 0.276 6 K C -0.686 175.891 176.600 -0.038 0.000 0.956 6 K CA -1.372 54.866 56.287 -0.082 0.000 0.857 6 K CB 3.027 35.489 32.500 -0.063 0.000 1.431 6 K HN -0.487 7.702 8.250 -0.100 0.000 0.420 7 E N 2.339 122.526 120.200 -0.020 0.000 2.173 7 E HA -0.418 3.945 4.350 0.022 0.000 0.160 7 E C -1.445 175.190 176.600 0.058 0.000 1.581 7 E CA 1.595 58.006 56.400 0.018 0.000 0.618 7 E CB -1.308 28.401 29.700 0.016 0.000 1.049 7 E HN 0.331 8.671 8.360 -0.033 0.000 0.311 8 E N -0.206 120.051 120.200 0.096 0.000 2.593 8 E HA -0.014 4.463 4.350 0.213 0.000 0.362 8 E C -2.067 174.797 176.600 0.439 0.000 0.962 8 E CA -0.483 56.059 56.400 0.237 0.000 0.760 8 E CB 1.457 31.316 29.700 0.264 0.000 1.521 8 E HN -0.080 8.315 8.360 0.059 0.000 0.384 9 K N 4.661 125.295 120.400 0.391 0.000 2.156 9 K HA 0.280 5.198 4.320 0.741 -0.153 0.271 9 K C -1.285 175.544 176.600 0.382 0.000 0.995 9 K CA -0.830 55.756 56.287 0.498 0.000 0.890 9 K CB 1.265 33.918 32.500 0.255 0.000 1.073 9 K HN 0.090 8.494 8.250 0.256 0.000 0.454 10 K N 4.140 124.718 120.400 0.296 0.000 2.308 10 K HA 0.472 4.682 4.320 -0.184 0.000 0.268 10 K C -2.398 174.007 176.600 -0.325 0.000 0.992 10 K CA -2.077 53.993 56.287 -0.361 0.000 0.836 10 K CB 4.544 36.312 32.500 -1.220 0.000 1.507 10 K HN 0.976 9.565 8.250 0.750 0.111 0.394 11 E N -1.154 118.812 120.200 -0.391 0.000 2.229 11 E HA 0.128 4.427 4.350 -0.085 0.000 0.283 11 E C -1.157 175.358 176.600 -0.142 0.000 1.030 11 E CA -0.664 55.637 56.400 -0.165 0.000 0.836 11 E CB 0.472 30.150 29.700 -0.036 0.000 1.068 11 E HN -0.315 7.775 8.360 -0.450 0.000 0.401 12 c N 5.125 123.721 118.600 -0.007 0.000 2.580 12 c HA -0.130 4.566 4.570 0.210 0.000 0.371 12 c C -1.031 173.111 174.090 0.087 0.000 1.308 12 c CA 0.648 57.040 56.329 0.104 0.000 2.428 12 c CB 0.219 42.755 42.510 0.043 0.000 2.529 12 c HN 0.313 8.425 8.230 0.001 0.119 0.657 13 Y N 1.400 121.610 120.300 -0.149 0.000 2.344 13 Y HA 0.165 4.684 4.550 -0.051 0.000 0.328 13 Y C -1.091 174.753 175.900 -0.092 0.000 1.067 13 Y CA -0.292 57.750 58.100 -0.096 0.000 1.247 13 Y CB 0.879 39.295 38.460 -0.073 0.000 1.113 13 Y HN 0.035 8.392 8.280 0.129 0.000 0.465 14 Y N 3.405 123.771 120.300 0.109 0.000 2.220 14 Y HA -0.196 4.424 4.550 0.117 0.000 0.291 14 Y C 0.758 176.713 175.900 0.091 0.000 1.129 14 Y CA 4.034 62.190 58.100 0.093 0.000 1.161 14 Y CB 0.563 39.052 38.460 0.048 0.000 0.997 14 Y HN 0.648 9.004 8.280 0.128 0.000 0.522 15 N N -2.542 116.298 118.700 0.232 0.000 2.094 15 N HA -0.007 4.818 4.740 0.142 0.000 0.182 15 N C -0.243 175.368 175.510 0.167 0.000 1.083 15 N CA 2.009 55.158 53.050 0.164 0.000 0.931 15 N CB 1.258 39.819 38.487 0.124 0.000 1.056 15 N HN -0.593 7.915 8.380 0.214 0.000 0.454 16 L N -3.986 117.345 121.223 0.181 0.000 2.598 16 L HA 0.296 4.711 4.340 0.125 0.000 0.246 16 L C -1.976 174.964 176.870 0.117 0.000 1.124 16 L CA -1.585 53.334 54.840 0.130 0.000 1.019 16 L CB 3.456 45.558 42.059 0.072 0.000 1.583 16 L HN 0.249 8.509 8.230 0.198 0.089 0.386 17 N N -5.252 113.436 118.700 -0.020 0.000 2.247 17 N HA -0.054 4.692 4.740 -0.065 -0.045 0.317 17 N C -1.482 173.963 175.510 -0.108 0.000 0.873 17 N CA 0.737 53.706 53.050 -0.136 0.000 0.629 17 N CB 1.855 40.067 38.487 -0.457 0.000 2.199 17 N HN -0.021 8.351 8.380 -0.013 0.000 0.945 18 D N -0.233 120.120 120.400 -0.078 0.000 3.039 18 D HA -0.294 4.330 4.640 -0.027 0.000 0.222 18 D C -0.720 175.538 176.300 -0.071 0.000 1.179 18 D CA 1.372 55.343 54.000 -0.048 0.000 0.880 18 D CB -1.043 39.743 40.800 -0.023 0.000 1.115 18 D HN 0.016 8.345 8.370 -0.068 0.000 0.416 19 A N -3.706 119.032 122.820 -0.138 0.000 2.511 19 A HA -0.300 3.987 4.320 -0.245 -0.113 0.297 19 A C -0.470 177.055 177.584 -0.099 0.000 1.476 19 A CA 1.295 53.239 52.037 -0.155 0.000 0.757 19 A CB -1.292 17.650 19.000 -0.098 0.000 1.072 19 A HN 0.314 8.290 8.150 -0.189 0.060 0.413 20 S N -5.282 110.360 115.700 -0.097 0.000 1.512 20 S HA -0.134 4.299 4.470 -0.062 0.000 0.155 20 S C 0.219 174.790 174.600 -0.048 0.000 0.623 20 S CA 0.234 58.397 58.200 -0.061 0.000 1.671 20 S CB 0.693 63.871 63.200 -0.037 0.000 0.969 20 S HN -0.218 8.019 8.310 -0.122 0.000 0.348 21 L N -2.462 118.732 121.223 -0.048 0.000 2.672 21 L HA 0.501 4.831 4.340 -0.017 0.000 0.236 21 L C -0.511 176.351 176.870 -0.013 0.000 1.092 21 L CA -0.417 54.409 54.840 -0.023 0.000 0.887 21 L CB 0.784 42.838 42.059 -0.009 0.000 1.168 21 L HN -0.300 7.892 8.230 -0.063 0.000 0.502 22 c N -2.160 116.411 118.600 -0.049 0.000 1.556 22 c HA -0.301 4.179 4.570 -0.150 0.000 0.201 22 c C -0.466 173.709 174.090 0.143 0.000 0.828 22 c CA 0.364 56.690 56.329 -0.005 0.000 3.344 22 c CB -2.554 39.970 42.510 0.024 0.000 1.888 22 c HN -0.360 7.812 8.230 -0.097 0.000 0.210 23 D N 2.917 123.482 120.400 0.275 0.000 2.656 23 D HA 0.156 4.897 4.640 0.169 0.000 0.303 23 D C -1.581 174.933 176.300 0.357 0.000 1.199 23 D CA -0.326 53.827 54.000 0.254 0.000 0.797 23 D CB 1.979 42.863 40.800 0.140 0.000 1.170 23 D HN -0.099 8.354 8.370 0.225 0.052 0.509 24 N N 1.786 120.543 118.700 0.094 0.000 2.187 24 N HA -0.204 4.120 4.740 -0.694 0.000 0.191 24 N C -0.604 174.769 175.510 -0.229 0.000 1.057 24 N CA 0.732 53.376 53.050 -0.677 0.000 0.913 24 N CB 0.126 37.709 38.487 -1.508 0.000 1.089 24 N HN 0.150 8.649 8.380 0.197 0.000 0.472 25 V N -2.402 117.390 119.914 -0.203 0.000 5.357 25 V HA -0.227 3.844 4.120 -0.081 0.000 0.346 25 V C -0.703 175.359 176.094 -0.053 0.000 0.613 25 V CA 0.315 62.563 62.300 -0.086 0.000 1.319 25 V CB -0.965 30.839 31.823 -0.030 0.000 1.571 25 V HN -0.078 7.951 8.190 -0.268 0.000 0.485 26 L N 1.328 122.514 121.223 -0.062 0.000 2.238 26 L HA -0.299 4.035 4.340 -0.010 0.000 0.705 26 L C -2.303 174.624 176.870 0.096 0.000 1.112 26 L CA 0.675 55.516 54.840 0.001 0.000 1.413 26 L CB -0.172 41.888 42.059 0.002 0.000 2.179 26 L HN 0.247 8.418 8.230 -0.098 0.000 0.982 27 A N 2.758 125.597 122.820 0.031 0.000 2.518 27 A HA 0.291 4.777 4.320 0.277 0.000 0.295 27 A C -3.044 174.542 177.584 0.003 0.000 1.052 27 A CA -1.314 50.760 52.037 0.062 0.000 0.824 27 A CB 2.383 21.310 19.000 -0.122 0.000 1.325 27 A HN -0.083 8.049 8.150 -0.031 0.000 0.394 28 P HA 0.129 4.570 4.420 0.035 0.000 0.276 28 P C -1.683 175.652 177.300 0.059 0.000 1.252 28 P CA -1.383 61.752 63.100 0.059 0.000 0.802 28 P CB 0.691 32.448 31.700 0.095 0.000 1.035 29 N N 0.854 119.588 118.700 0.057 0.000 2.420 29 N HA 0.459 5.330 4.740 0.057 -0.097 0.249 29 N C -0.567 175.038 175.510 0.157 0.000 1.033 29 N CA -0.149 52.947 53.050 0.076 0.000 0.944 29 N CB 0.229 38.737 38.487 0.036 0.000 1.113 29 N HN 0.168 8.576 8.380 0.047 0.000 0.502 30 V N 0.504 120.599 119.914 0.301 0.000 3.076 30 V HA 0.695 4.954 4.120 0.231 0.000 0.311 30 V C -1.957 174.472 176.094 0.557 0.000 1.461 30 V CA -2.302 60.194 62.300 0.326 0.000 1.029 30 V CB 3.950 35.903 31.823 0.218 0.000 1.061 30 V HN 0.531 8.951 8.190 0.383 0.000 0.474 31 T N -2.340 112.343 114.554 0.215 0.000 2.743 31 T HA 0.433 4.976 4.350 0.038 -0.170 0.293 31 T C 1.421 175.722 174.700 -0.665 0.000 0.945 31 T CA -0.994 61.042 62.100 -0.106 0.000 1.030 31 T CB 0.665 69.470 68.868 -0.105 0.000 0.912 31 T HN -0.117 8.203 8.240 0.133 0.000 0.483 32 K N 6.266 125.449 120.400 -2.029 0.000 2.184 32 K HA -0.530 2.570 4.320 -2.035 0.000 0.210 32 K C 1.809 178.021 176.600 -0.648 0.000 1.048 32 K CA 3.585 58.798 56.287 -1.790 0.000 0.931 32 K CB -1.377 30.225 32.500 -1.495 0.000 0.718 32 K HN 0.287 6.745 8.250 -2.987 0.000 0.465 33 Q N -1.911 117.592 119.800 -0.495 0.000 2.096 33 Q HA -0.326 3.908 4.340 -0.285 -0.065 0.204 33 Q C 2.238 178.134 176.000 -0.174 0.000 0.982 33 Q CA 2.968 58.599 55.803 -0.286 0.000 0.850 33 Q CB -0.558 28.041 28.738 -0.232 0.000 0.901 33 Q HN 0.201 8.098 8.270 -0.572 0.029 0.422 34 E N -0.834 119.295 120.200 -0.119 0.000 2.021 34 E HA -0.156 4.230 4.350 0.059 0.000 0.189 34 E C 2.068 178.693 176.600 0.042 0.000 0.980 34 E CA 1.778 58.186 56.400 0.013 0.000 0.803 34 E CB -0.722 29.011 29.700 0.054 0.000 0.766 34 E HN 0.630 8.777 8.360 -0.172 0.109 0.449 35 c N 1.031 119.646 118.600 0.025 0.000 2.386 35 c HA -0.293 4.313 4.570 0.059 0.000 0.279 35 c C 2.772 176.891 174.090 0.049 0.000 1.208 35 c CA 2.971 59.338 56.329 0.063 0.000 1.747 35 c CB -1.885 40.765 42.510 0.233 0.000 2.046 35 c HN -0.475 7.745 8.230 -0.018 0.000 0.453 36 c N 1.487 120.112 118.600 0.041 0.000 2.413 36 c HA -0.304 4.347 4.570 0.135 0.000 0.276 36 c C 2.341 176.559 174.090 0.215 0.000 1.236 36 c CA 3.937 60.335 56.329 0.114 0.000 1.735 36 c CB -2.709 39.849 42.510 0.081 0.000 2.031 36 c HN 0.147 8.355 8.230 -0.036 0.000 0.474 37 c N 1.066 119.731 118.600 0.109 0.000 2.401 37 c HA -0.350 4.342 4.570 0.203 0.000 0.286 37 c C 1.035 175.327 174.090 0.336 0.000 1.332 37 c CA 3.246 59.671 56.329 0.160 0.000 1.795 37 c CB -1.765 40.712 42.510 -0.055 0.000 1.922 37 c HN 0.061 8.288 8.230 -0.004 0.000 0.520 38 T N 0.180 114.885 114.554 0.253 0.000 3.023 38 T HA -0.269 4.242 4.350 0.267 0.000 0.266 38 T C -0.443 174.418 174.700 0.268 0.000 1.093 38 T CA 3.086 65.346 62.100 0.266 0.000 1.129 38 T CB 0.371 69.400 68.868 0.268 0.000 0.899 38 T HN -0.301 7.868 8.240 0.188 0.185 0.491 39 S N -1.824 114.027 115.700 0.252 0.000 4.229 39 S HA -0.224 4.366 4.470 0.143 -0.035 0.404 39 S C -0.608 174.118 174.600 0.210 0.000 0.913 39 S CA 0.382 58.688 58.200 0.176 0.000 1.076 39 S CB -1.673 61.586 63.200 0.098 0.000 0.768 39 S HN 0.207 8.474 8.310 0.264 0.201 0.550 40 G N -1.262 107.637 108.800 0.165 0.000 3.372 40 G HA2 0.292 4.453 3.960 0.335 0.000 0.178 40 G HA3 0.292 4.219 3.960 -0.055 0.000 0.178 40 G C -1.788 173.196 174.900 0.141 0.000 1.817 40 G CA 0.201 45.382 45.100 0.135 0.000 0.996 40 G HN -0.707 7.670 8.290 0.145 0.000 0.559 41 A N -1.715 121.175 122.820 0.117 0.000 1.998 41 A HA 0.172 4.521 4.320 0.109 0.036 0.180 41 A C -1.411 176.241 177.584 0.114 0.000 1.858 41 A CA 0.325 52.434 52.037 0.118 0.000 1.403 41 A CB 2.094 21.170 19.000 0.126 0.000 1.550 41 A HN -0.247 7.956 8.150 0.087 0.000 0.385 42 G N -2.050 106.826 108.800 0.126 0.000 2.732 42 G HA2 0.227 4.544 3.960 0.140 0.000 0.296 42 G HA3 0.227 4.185 3.960 -0.004 0.000 0.296 42 G C -3.946 171.045 174.900 0.151 0.000 1.448 42 G CA 0.652 45.810 45.100 0.097 0.000 0.911 42 G HN -0.355 8.017 8.290 0.136 0.000 0.528 43 W N 3.000 124.249 121.300 -0.085 0.000 2.830 43 W HA 0.402 5.053 4.660 -0.015 0.000 0.335 43 W C -1.844 174.482 176.519 -0.321 0.000 1.043 43 W CA -0.941 56.365 57.345 -0.065 0.000 1.239 43 W CB 3.114 32.623 29.460 0.081 0.000 1.378 43 W HN -0.229 8.148 8.180 0.219 -0.065 0.456 44 G N 7.237 115.430 108.800 -1.012 0.000 2.364 44 G HA2 0.193 3.375 3.960 -1.297 0.000 0.286 44 G HA3 0.193 3.618 3.960 -1.150 -0.155 0.286 44 G C -3.168 171.239 174.900 -0.821 0.000 1.241 44 G CA 0.565 44.985 45.100 -1.133 0.000 0.887 44 G HN 0.095 7.841 8.290 -0.907 0.000 0.484 45 D N 0.004 120.066 120.400 -0.563 0.000 2.485 45 D HA -0.020 4.439 4.640 -0.301 0.000 0.229 45 D C -0.285 175.863 176.300 -0.254 0.000 1.101 45 D CA -1.993 51.809 54.000 -0.330 0.000 0.906 45 D CB -0.643 40.026 40.800 -0.218 0.000 1.019 45 D HN -0.330 7.706 8.370 -0.557 0.000 0.516 46 N N 3.806 122.399 118.700 -0.179 0.000 2.639 46 N HA -0.542 4.216 4.740 0.029 0.000 0.305 46 N C -0.800 174.608 175.510 -0.171 0.000 1.282 46 N CA 1.562 54.565 53.050 -0.080 0.000 0.691 46 N CB -0.583 37.910 38.487 0.011 0.000 1.022 46 N HN 0.158 8.473 8.380 -0.109 0.000 0.531 47 c N -3.192 115.252 118.600 -0.260 0.000 5.851 47 c HA -0.224 4.310 4.570 -0.195 -0.081 0.284 47 c C -0.483 173.456 174.090 -0.251 0.000 2.047 47 c CA 1.008 57.213 56.329 -0.207 0.000 1.805 47 c CB -1.933 40.511 42.510 -0.111 0.000 2.836 47 c HN 0.603 8.601 8.230 -0.386 0.000 0.468 48 E N 0.034 120.038 120.200 -0.326 0.000 3.012 48 E HA 0.218 4.416 4.350 -0.253 0.000 0.228 48 E C -1.604 174.592 176.600 -0.673 0.000 1.184 48 E CA -1.516 54.676 56.400 -0.346 0.000 1.407 48 E CB -1.072 28.492 29.700 -0.226 0.000 1.438 48 E HN -0.293 7.629 8.360 -0.346 0.230 0.435 49 I N 0.385 120.532 120.570 -0.704 0.000 2.607 49 I HA -0.065 3.483 4.170 -1.246 -0.125 0.305 49 I C -0.735 174.966 176.117 -0.694 0.000 0.995 49 I CA -0.925 59.831 61.300 -0.907 0.000 1.148 49 I CB 2.867 40.395 38.000 -0.786 0.000 1.323 49 I HN -0.649 7.191 8.210 -0.517 0.060 0.461 50 F N 2.821 122.781 119.950 0.015 0.000 2.426 50 F HA 0.419 4.958 4.527 0.020 0.000 0.348 50 F C -1.895 173.943 175.800 0.062 0.000 1.124 50 F CA -3.545 54.486 58.000 0.053 0.000 1.008 50 F CB 0.098 39.161 39.000 0.104 0.000 1.139 50 F HN 0.018 7.897 8.300 -0.627 0.046 0.452 51 P HA -0.060 4.645 4.420 0.093 -0.230 0.247 51 P C -1.241 176.151 177.300 0.152 0.000 1.147 51 P CA 0.134 63.309 63.100 0.125 0.000 0.964 51 P CB -1.649 30.107 31.700 0.094 0.000 0.944 52 c N 2.685 121.382 118.600 0.161 0.000 2.783 52 c HA 0.391 5.086 4.570 0.153 -0.033 0.312 52 c C -2.931 171.252 174.090 0.155 0.000 1.182 52 c CA -3.788 52.641 56.329 0.168 0.000 1.432 52 c CB 1.489 44.116 42.510 0.196 0.000 1.933 52 c HN 0.455 8.723 8.230 0.151 0.053 0.473 53 P HA 0.197 4.741 4.420 0.208 0.000 0.336 53 P C -0.941 176.430 177.300 0.118 0.000 1.288 53 P CA -1.045 62.175 63.100 0.201 0.000 0.766 53 P CB 1.756 33.679 31.700 0.372 0.000 1.461 54 V N -2.960 117.024 119.914 0.117 0.000 3.502 54 V HA 0.045 4.186 4.120 0.035 0.000 0.288 54 V C -0.943 175.139 176.094 -0.021 0.000 1.461 54 V CA -0.184 62.147 62.300 0.051 0.000 1.029 54 V CB 0.448 32.313 31.823 0.070 0.000 0.843 54 V HN 0.194 8.514 8.190 0.216 0.000 0.438 55 L N -1.800 119.348 121.223 -0.124 0.000 0.722 55 L HA -0.266 3.615 4.340 -0.765 0.000 0.359 55 L C -0.374 176.442 176.870 -0.090 0.000 1.004 55 L CA 0.454 55.102 54.840 -0.319 0.000 1.220 55 L CB 0.220 42.111 42.059 -0.279 0.000 0.106 55 L HN -0.573 7.616 8.230 -0.069 0.000 0.138 56 G N 0.978 109.749 108.800 -0.048 0.000 2.441 56 G HA2 -0.229 3.777 3.960 0.078 0.000 0.298 56 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.298 56 G C -1.192 173.740 174.900 0.054 0.000 0.949 56 G CA 0.573 45.693 45.100 0.033 0.000 1.072 56 G HN 0.191 8.402 8.290 -0.131 0.000 0.512 57 T N -6.877 107.739 114.554 0.103 0.000 2.787 57 T HA 0.083 4.464 4.350 0.052 0.000 0.297 57 T C -0.184 174.568 174.700 0.087 0.000 1.221 57 T CA -1.704 60.442 62.100 0.077 0.000 1.006 57 T CB 1.647 70.552 68.868 0.061 0.000 1.328 57 T HN -0.632 7.710 8.240 0.181 0.006 0.509 58 A N 2.089 124.937 122.820 0.048 0.000 1.849 58 A HA -0.345 3.981 4.320 0.011 0.000 0.217 58 A C 1.982 179.579 177.584 0.022 0.000 1.202 58 A CA 3.267 55.317 52.037 0.023 0.000 0.629 58 A CB -0.292 18.712 19.000 0.007 0.000 0.834 58 A HN 0.428 8.600 8.150 0.038 0.000 0.447 59 E N -1.713 118.510 120.200 0.038 0.000 2.020 59 E HA -0.358 3.989 4.350 -0.006 0.000 0.229 59 E C 1.965 178.592 176.600 0.045 0.000 1.022 59 E CA 3.195 59.618 56.400 0.038 0.000 0.903 59 E CB -0.472 29.272 29.700 0.075 0.000 0.812 59 E HN 0.030 8.415 8.360 0.042 0.000 0.529 60 F N -0.691 119.246 119.950 -0.022 0.000 2.054 60 F HA -0.467 4.042 4.527 -0.030 0.000 0.294 60 F C 1.608 177.380 175.800 -0.048 0.000 1.126 60 F CA 3.294 61.276 58.000 -0.029 0.000 1.226 60 F CB -0.239 38.753 39.000 -0.014 0.000 0.947 60 F HN 0.132 8.583 8.300 0.252 0.000 0.509 61 T N -3.242 111.299 114.554 -0.022 0.000 2.774 61 T HA -0.593 3.634 4.350 -0.205 0.000 0.264 61 T C 1.995 176.540 174.700 -0.259 0.000 1.037 61 T CA 3.247 65.260 62.100 -0.145 0.000 1.152 61 T CB -0.299 68.572 68.868 0.005 0.000 0.842 61 T HN -0.323 8.088 8.240 0.285 0.000 0.483 62 E N 1.040 121.112 120.200 -0.213 0.000 2.042 62 E HA -0.155 4.088 4.350 -0.178 0.000 0.189 62 E C 2.038 178.474 176.600 -0.274 0.000 0.974 62 E CA 2.448 58.727 56.400 -0.202 0.000 0.806 62 E CB -0.257 29.358 29.700 -0.141 0.000 0.769 62 E HN 0.309 8.404 8.360 -0.150 0.176 0.451 63 M N -5.642 113.770 119.600 -0.313 0.000 2.549 63 M HA -0.055 4.256 4.480 -0.281 0.000 0.260 63 M C -0.480 175.556 176.300 -0.441 0.000 1.076 63 M CA 1.008 56.112 55.300 -0.327 0.000 1.090 63 M CB 0.248 32.697 32.600 -0.251 0.000 1.418 63 M HN -0.755 7.314 8.290 -0.272 0.058 0.486 64 c N 1.106 119.290 118.600 -0.694 0.000 3.233 64 c HA 0.436 4.689 4.570 -0.528 0.000 0.299 64 c C -2.183 171.524 174.090 -0.638 0.000 1.060 64 c CA -1.861 54.005 56.329 -0.771 0.000 1.382 64 c CB 1.178 42.963 42.510 -1.208 0.000 1.828 64 c HN 0.362 8.093 8.230 -0.736 0.057 0.530 65 P HA 0.079 4.448 4.420 -0.242 -0.095 0.236 65 P C -0.048 177.103 177.300 -0.248 0.000 1.177 65 P CA 1.532 64.464 63.100 -0.280 0.000 0.773 65 P CB 0.377 31.945 31.700 -0.219 0.000 0.878 66 K N -1.244 118.945 120.400 -0.351 0.000 2.107 66 K HA 0.098 4.287 4.320 -0.219 0.000 0.211 66 K C 0.136 176.632 176.600 -0.174 0.000 1.024 66 K CA 0.219 56.311 56.287 -0.325 0.000 0.953 66 K CB 0.865 32.962 32.500 -0.672 0.000 0.831 66 K HN 0.083 8.005 8.250 -0.456 0.054 0.454 67 G N -2.823 105.882 108.800 -0.158 0.000 2.411 67 G HA2 -0.048 4.027 3.960 0.191 0.000 0.295 67 G HA3 -0.048 3.956 3.960 0.074 0.000 0.295 67 G C -2.774 172.263 174.900 0.228 0.000 1.542 67 G CA -0.483 44.670 45.100 0.088 0.000 0.814 67 G HN -0.753 7.338 8.290 -0.331 0.000 0.557 68 K N 1.436 122.046 120.400 0.349 0.000 2.402 68 K HA -0.184 4.640 4.320 0.475 -0.219 0.285 68 K C 0.697 177.422 176.600 0.210 0.000 1.054 68 K CA 0.342 56.811 56.287 0.304 0.000 1.001 68 K CB -0.219 32.310 32.500 0.048 0.000 0.946 68 K HN -0.066 8.357 8.250 0.289 0.000 0.473 69 G N 6.742 115.690 108.800 0.247 0.000 2.629 69 G HA2 -0.261 3.925 3.960 0.193 0.000 0.154 69 G HA3 -0.261 3.803 3.960 0.173 0.000 0.154 69 G C -1.628 173.453 174.900 0.301 0.000 1.077 69 G CA -0.241 44.990 45.100 0.219 0.000 0.831 69 G HN 0.275 8.738 8.290 0.288 0.000 0.495 70 F N 0.082 120.085 119.950 0.088 0.000 2.298 70 F HA 0.102 4.659 4.527 0.050 0.000 0.282 70 F C 0.048 175.883 175.800 0.057 0.000 1.045 70 F CA 0.948 58.984 58.000 0.059 0.000 1.280 70 F CB 1.221 40.245 39.000 0.041 0.000 1.114 70 F HN -0.237 8.293 8.300 0.383 0.000 0.546 71 V N -1.364 118.672 119.914 0.204 0.000 3.336 71 V HA 0.221 4.356 4.120 0.024 0.000 0.304 71 V C -2.500 173.653 176.094 0.098 0.000 1.073 71 V CA -3.353 59.011 62.300 0.106 0.000 1.074 71 V CB 0.003 31.913 31.823 0.144 0.000 1.161 71 V HN -0.492 7.874 8.190 0.294 0.000 0.460 72 P HA 0.010 4.457 4.420 0.044 0.000 0.272 72 P C -0.759 176.606 177.300 0.108 0.000 1.240 72 P CA 0.353 63.495 63.100 0.070 0.000 0.791 72 P CB 0.455 32.188 31.700 0.054 0.000 0.978 73 A N 0.317 123.169 122.820 0.055 0.000 1.254 73 A HA -0.300 3.996 4.320 -0.040 0.000 0.239 73 A C 0.436 178.032 177.584 0.020 0.000 0.901 73 A CA 1.806 53.847 52.037 0.006 0.000 1.095 73 A CB -1.558 17.443 19.000 0.003 0.000 1.471 73 A HN 0.348 8.517 8.150 0.032 0.000 0.723 74 G N 0.946 109.818 108.800 0.120 0.000 3.026 74 G HA2 -0.172 3.835 3.960 0.079 0.000 0.208 74 G HA3 -0.172 4.108 3.960 0.225 -0.185 0.208 74 G C -0.149 174.824 174.900 0.121 0.000 1.169 74 G CA -0.120 45.063 45.100 0.138 0.000 0.788 74 G HN 0.080 8.455 8.290 0.211 0.041 0.533 75 E N 0.000 120.259 120.200 0.099 0.000 2.725 75 E HA 0.000 4.437 4.350 0.124 -0.012 0.291 75 E CA 0.000 56.454 56.400 0.089 0.000 0.976 75 E CB 0.000 29.733 29.700 0.056 0.000 0.812 75 E HN 0.000 8.310 8.360 0.087 0.103 0.440