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 1g4d_1_A DATA FIRST_RESID 13 DATA SEQUENCE KSIWCSPQEI MAADGMPGSV AGVHYRANVQ GWTKRKKEGV KGGKAVEYDV DATA SEQUENCE MSMPTKEREQ VIAHLGLST 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 13 K HA 0.000 4.355 4.320 0.058 0.000 0.000 13 K C 0.000 176.613 176.600 0.021 0.000 0.000 13 K CA 0.000 56.308 56.287 0.034 0.000 0.000 13 K CB 0.000 32.513 32.500 0.021 0.000 0.000 14 S N -0.246 115.477 115.700 0.039 0.000 2.636 14 S HA 0.166 4.553 4.470 -0.138 0.000 0.268 14 S C -1.981 172.571 174.600 -0.081 0.000 1.159 14 S CA -0.206 57.957 58.200 -0.061 0.000 0.815 14 S CB 1.835 65.030 63.200 -0.008 0.000 1.130 14 S HN 0.046 8.403 8.310 0.078 0.000 0.471 15 I N -0.133 120.202 120.570 -0.392 0.000 3.095 15 I HA 0.352 4.567 4.170 0.075 0.000 0.310 15 I C -2.220 173.477 176.117 -0.700 0.000 1.196 15 I CA -0.284 60.863 61.300 -0.255 0.000 0.985 15 I CB 3.826 41.742 38.000 -0.140 0.000 1.250 15 I HN -0.090 7.894 8.210 -0.630 -0.152 0.446 16 W N -0.811 120.494 121.300 0.007 0.000 3.167 16 W HA 0.887 5.790 4.660 0.029 -0.225 0.324 16 W C -1.414 175.121 176.519 0.027 0.000 1.230 16 W CA -0.992 56.364 57.345 0.019 0.000 1.184 16 W CB 3.113 32.578 29.460 0.009 0.000 1.414 16 W HN -0.250 8.076 8.180 0.244 0.000 0.551 17 C N -0.300 119.156 119.300 0.260 0.000 3.239 17 C HA 0.308 4.865 4.460 0.161 0.000 0.317 17 C C -1.449 173.648 174.990 0.178 0.000 1.310 17 C CA -1.540 57.585 59.018 0.179 0.000 1.371 17 C CB 4.431 32.250 27.740 0.132 0.000 1.714 17 C HN 0.521 9.006 8.230 0.299 -0.075 0.473 18 S N 1.190 116.972 115.700 0.138 0.000 2.565 18 S HA 0.300 4.835 4.470 0.109 0.000 0.274 18 S C -0.381 174.310 174.600 0.152 0.000 1.309 18 S CA -2.249 56.025 58.200 0.122 0.000 1.043 18 S CB 0.712 63.965 63.200 0.088 0.000 0.939 18 S HN 0.396 8.780 8.310 0.123 0.000 0.504 19 P HA -0.316 4.250 4.420 0.243 0.000 0.220 19 P C 0.998 178.349 177.300 0.086 0.000 1.155 19 P CA 2.789 65.981 63.100 0.155 0.000 0.880 19 P CB 0.057 31.792 31.700 0.059 0.000 0.790 20 Q N -4.125 115.717 119.800 0.070 0.000 2.181 20 Q HA -0.323 4.035 4.340 0.030 0.000 0.205 20 Q C 2.925 178.954 176.000 0.048 0.000 0.980 20 Q CA 2.992 58.825 55.803 0.049 0.000 0.862 20 Q CB -0.618 28.154 28.738 0.057 0.000 0.905 20 Q HN 0.093 8.399 8.270 0.077 0.009 0.429 21 E N -1.884 118.363 120.200 0.079 0.000 2.076 21 E HA -0.180 4.258 4.350 0.147 0.000 0.190 21 E C 1.844 178.447 176.600 0.005 0.000 0.979 21 E CA 2.059 58.519 56.400 0.100 0.000 0.807 21 E CB 0.163 29.945 29.700 0.138 0.000 0.761 21 E HN 0.064 8.339 8.360 0.095 0.142 0.454 22 I N -1.875 118.719 120.570 0.040 0.000 2.235 22 I HA -0.367 3.788 4.170 -0.025 0.000 0.241 22 I C 2.228 178.324 176.117 -0.036 0.000 1.085 22 I CA 3.653 64.963 61.300 0.016 0.000 1.378 22 I CB 0.455 38.532 38.000 0.129 0.000 1.076 22 I HN -0.810 7.377 8.210 0.092 0.078 0.415 23 M N 0.258 119.858 119.600 0.001 0.000 2.260 23 M HA -0.350 4.128 4.480 -0.003 0.000 0.261 23 M C 0.788 177.032 176.300 -0.094 0.000 1.066 23 M CA 3.035 58.319 55.300 -0.026 0.000 1.082 23 M CB -1.255 31.335 32.600 -0.017 0.000 1.388 23 M HN 0.730 8.931 8.290 0.041 0.114 0.419 24 A N -2.927 119.787 122.820 -0.177 0.000 2.208 24 A HA -0.089 4.135 4.320 -0.160 0.000 0.209 24 A C -0.621 176.647 177.584 -0.528 0.000 1.161 24 A CA -0.518 51.340 52.037 -0.299 0.000 0.782 24 A CB -0.188 18.630 19.000 -0.304 0.000 0.816 24 A HN -0.559 7.462 8.150 -0.151 0.039 0.477 25 A N -2.266 120.285 122.820 -0.448 0.000 2.322 25 A HA 0.035 4.105 4.320 -0.417 0.000 0.269 25 A C -0.568 176.945 177.584 -0.119 0.000 1.094 25 A CA -1.017 50.833 52.037 -0.312 0.000 0.807 25 A CB 1.206 20.111 19.000 -0.158 0.000 1.047 25 A HN 0.050 7.795 8.150 -0.306 0.221 0.487 26 D N 1.677 122.049 120.400 -0.047 0.000 2.368 26 D HA -0.264 4.363 4.640 -0.022 0.000 0.240 26 D C 1.346 177.638 176.300 -0.013 0.000 1.169 26 D CA 2.938 56.928 54.000 -0.018 0.000 0.906 26 D CB 1.204 42.007 40.800 0.006 0.000 1.187 26 D HN 0.351 8.712 8.370 -0.016 0.000 0.435 27 G N -0.315 108.481 108.800 -0.006 0.000 2.284 27 G HA2 -0.385 3.578 3.960 0.005 0.000 0.261 27 G HA3 -0.385 3.614 3.960 0.006 -0.036 0.261 27 G C -0.369 174.541 174.900 0.016 0.000 0.997 27 G CA 1.085 46.187 45.100 0.004 0.000 0.621 27 G HN 0.422 8.708 8.290 -0.007 0.000 0.534 28 M N 0.117 119.722 119.600 0.008 0.000 2.288 28 M HA 0.321 4.844 4.480 0.072 0.000 0.334 28 M C -1.529 174.773 176.300 0.003 0.000 1.150 28 M CA -2.491 52.828 55.300 0.031 0.000 1.118 28 M CB -1.304 31.312 32.600 0.027 0.000 1.501 28 M HN -0.790 7.368 8.290 -0.011 0.125 0.462 29 P HA -0.212 4.180 4.420 -0.047 0.000 0.214 29 P C -0.470 176.807 177.300 -0.037 0.000 1.164 29 P CA 1.429 64.508 63.100 -0.036 0.000 0.942 29 P CB 0.455 32.122 31.700 -0.055 0.000 0.791 30 G N -5.612 103.168 108.800 -0.033 0.000 2.155 30 G HA2 -0.122 3.998 3.960 -0.035 0.000 0.130 30 G HA3 -0.122 3.819 3.960 -0.031 0.000 0.130 30 G C -1.209 173.674 174.900 -0.029 0.000 1.027 30 G CA 0.125 45.206 45.100 -0.032 0.000 0.705 30 G HN 0.340 8.612 8.290 -0.030 0.000 0.496 31 S N -1.000 114.681 115.700 -0.031 0.000 2.541 31 S HA 0.259 4.720 4.470 -0.014 0.000 0.271 31 S C -0.134 174.451 174.600 -0.025 0.000 1.133 31 S CA -1.842 56.345 58.200 -0.022 0.000 0.876 31 S CB 2.500 65.685 63.200 -0.025 0.000 1.105 31 S HN -0.723 7.565 8.310 -0.036 0.000 0.470 32 V N 4.201 124.109 119.914 -0.010 0.000 2.282 32 V HA -0.431 3.657 4.120 -0.054 0.000 0.249 32 V C 1.924 177.990 176.094 -0.047 0.000 1.057 32 V CA 3.060 65.345 62.300 -0.025 0.000 1.032 32 V CB -0.950 30.892 31.823 0.031 0.000 0.645 32 V HN 0.697 8.889 8.190 0.003 0.000 0.447 33 A N -1.433 121.416 122.820 0.047 0.000 1.930 33 A HA -0.153 4.340 4.320 0.289 0.000 0.217 33 A C 2.139 179.758 177.584 0.058 0.000 1.175 33 A CA 2.979 55.092 52.037 0.126 0.000 0.627 33 A CB -0.716 18.351 19.000 0.111 0.000 0.815 33 A HN 0.190 8.367 8.150 0.046 0.000 0.443 34 G N -1.087 107.709 108.800 -0.008 0.000 2.469 34 G HA2 -0.341 3.588 3.960 -0.051 0.000 0.219 34 G HA3 -0.341 3.579 3.960 -0.067 0.000 0.219 34 G C 1.504 176.367 174.900 -0.060 0.000 1.150 34 G CA 2.109 47.184 45.100 -0.042 0.000 0.763 34 G HN -0.745 7.460 8.290 -0.014 0.077 0.561 35 V N 3.015 122.849 119.914 -0.133 0.000 2.261 35 V HA -0.532 3.447 4.120 -0.236 0.000 0.246 35 V C 1.699 177.522 176.094 -0.452 0.000 1.047 35 V CA 4.556 66.693 62.300 -0.273 0.000 1.015 35 V CB -0.439 31.260 31.823 -0.208 0.000 0.642 35 V HN -0.340 7.777 8.190 -0.116 0.003 0.446 36 H N -1.308 117.663 119.070 -0.165 0.000 2.460 36 H HA -0.274 4.117 4.556 -0.274 0.000 0.297 36 H C 2.565 177.743 175.328 -0.251 0.000 1.103 36 H CA 2.929 58.864 56.048 -0.187 0.000 1.292 36 H CB -0.709 29.042 29.762 -0.019 0.000 1.376 36 H HN -0.677 7.374 8.280 -0.382 0.000 0.531 37 Y N 0.840 121.032 120.300 -0.180 0.000 2.034 37 Y HA -0.533 3.940 4.550 -0.128 0.000 0.269 37 Y C 1.705 177.407 175.900 -0.330 0.000 1.125 37 Y CA 4.464 62.449 58.100 -0.191 0.000 1.097 37 Y CB -0.074 38.301 38.460 -0.141 0.000 0.978 37 Y HN -0.090 8.094 8.280 0.087 0.148 0.480 38 R N -2.376 117.991 120.500 -0.221 0.000 2.117 38 R HA -0.551 3.648 4.340 -0.235 0.000 0.243 38 R C 2.337 178.039 176.300 -0.996 0.000 1.143 38 R CA 3.372 59.205 56.100 -0.445 0.000 0.968 38 R CB -0.418 29.690 30.300 -0.319 0.000 0.863 38 R HN -0.564 7.676 8.270 -0.049 0.000 0.444 39 A N -0.339 121.608 122.820 -1.455 0.000 1.859 39 A HA -0.389 2.353 4.320 -2.631 0.000 0.217 39 A C 1.665 178.857 177.584 -0.654 0.000 1.198 39 A CA 3.622 54.726 52.037 -1.555 0.000 0.629 39 A CB -0.644 17.626 19.000 -1.216 0.000 0.830 39 A HN 0.456 7.837 8.150 -1.258 0.014 0.446 40 N N -2.761 115.693 118.700 -0.410 0.000 2.216 40 N HA -0.211 4.449 4.740 -0.134 0.000 0.183 40 N C 1.955 177.325 175.510 -0.233 0.000 1.017 40 N CA 2.288 55.202 53.050 -0.226 0.000 0.861 40 N CB 0.232 38.610 38.487 -0.182 0.000 0.986 40 N HN -0.481 7.650 8.380 -0.415 0.000 0.428 41 V N 0.477 120.197 119.914 -0.324 0.000 2.379 41 V HA -0.308 3.687 4.120 -0.208 0.000 0.245 41 V C 1.658 177.668 176.094 -0.140 0.000 1.044 41 V CA 2.977 65.128 62.300 -0.248 0.000 1.036 41 V CB 0.145 31.776 31.823 -0.320 0.000 0.664 41 V HN -0.108 7.828 8.190 -0.423 0.000 0.453 42 Q N -2.958 116.750 119.800 -0.153 0.000 2.354 42 Q HA -0.017 4.353 4.340 0.049 0.000 0.203 42 Q C 0.590 176.655 176.000 0.107 0.000 0.933 42 Q CA 0.504 56.329 55.803 0.037 0.000 0.901 42 Q CB 1.030 29.911 28.738 0.239 0.000 1.007 42 Q HN 0.482 8.428 8.270 -0.311 0.137 0.495 43 G N -1.465 107.355 108.800 0.034 0.000 2.303 43 G HA2 -0.256 3.755 3.960 0.067 0.000 0.260 43 G HA3 -0.256 3.766 3.960 0.104 0.000 0.260 43 G C -0.145 174.930 174.900 0.291 0.000 1.106 43 G CA -0.021 45.148 45.100 0.115 0.000 0.900 43 G HN -0.300 7.703 8.290 -0.127 0.211 0.495 44 W N 0.601 121.903 121.300 0.005 0.000 2.181 44 W HA -0.075 4.593 4.660 0.013 0.000 0.335 44 W C 0.461 177.095 176.519 0.192 0.000 1.310 44 W CA -2.083 55.289 57.345 0.045 0.000 1.226 44 W CB 0.362 29.779 29.460 -0.071 0.000 1.155 44 W HN -0.289 7.866 8.180 0.139 0.109 0.565 45 T N 4.563 119.339 114.554 0.370 0.000 2.898 45 T HA 0.014 4.571 4.350 0.344 0.000 0.301 45 T C -1.032 174.023 174.700 0.592 0.000 1.049 45 T CA 0.424 62.749 62.100 0.375 0.000 1.095 45 T CB 1.006 70.012 68.868 0.230 0.000 0.976 45 T HN -0.125 8.245 8.240 0.217 0.000 0.539 46 K N 0.395 121.144 120.400 0.581 0.000 2.513 46 K HA 0.571 5.389 4.320 0.569 -0.156 0.251 46 K C -1.451 175.259 176.600 0.183 0.000 0.939 46 K CA -1.787 54.766 56.287 0.442 0.000 0.793 46 K CB 3.370 35.961 32.500 0.152 0.000 1.241 46 K HN -0.165 8.358 8.250 0.454 0.000 0.431 47 R N 4.706 125.173 120.500 -0.054 0.000 2.198 47 R HA 0.161 4.184 4.340 -0.528 0.000 0.339 47 R C -0.869 175.275 176.300 -0.260 0.000 1.020 47 R CA -1.120 54.667 56.100 -0.521 0.000 0.864 47 R CB 1.280 30.891 30.300 -1.149 0.000 1.105 47 R HN 0.332 8.747 8.270 0.242 0.000 0.463 48 K N 5.209 125.491 120.400 -0.196 0.000 2.378 48 K HA -0.036 4.216 4.320 -0.114 0.000 0.288 48 K C -0.132 176.391 176.600 -0.129 0.000 1.057 48 K CA -0.048 56.161 56.287 -0.129 0.000 0.971 48 K CB -0.399 32.047 32.500 -0.090 0.000 0.975 48 K HN 0.403 8.535 8.250 -0.196 0.000 0.475 49 K N 5.843 126.183 120.400 -0.100 0.000 2.120 49 K HA -0.057 4.203 4.320 -0.101 0.000 0.245 49 K C -0.235 176.329 176.600 -0.060 0.000 1.024 49 K CA 0.522 56.761 56.287 -0.081 0.000 0.906 49 K CB 0.821 33.290 32.500 -0.052 0.000 1.051 49 K HN 0.023 8.219 8.250 -0.089 0.000 0.491 50 E N -0.202 119.968 120.200 -0.050 0.000 2.940 50 E HA 0.084 4.413 4.350 -0.035 0.000 0.203 50 E C 1.889 178.474 176.600 -0.026 0.000 0.995 50 E CA 0.468 56.846 56.400 -0.038 0.000 1.396 50 E CB 0.454 30.129 29.700 -0.042 0.000 1.310 50 E HN 0.194 8.523 8.360 -0.052 0.000 0.613 51 G N 0.891 109.676 108.800 -0.026 0.000 2.549 51 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.222 51 G HA3 -0.217 3.734 3.960 -0.016 0.000 0.222 51 G C -0.469 174.424 174.900 -0.010 0.000 1.100 51 G CA 0.761 45.851 45.100 -0.017 0.000 0.739 51 G HN 0.063 8.334 8.290 -0.032 0.000 0.577 52 V N -0.130 119.778 119.914 -0.011 0.000 2.546 52 V HA -0.020 4.101 4.120 0.001 0.000 0.284 52 V C 0.248 176.340 176.094 -0.002 0.000 1.050 52 V CA -0.637 61.662 62.300 -0.003 0.000 0.981 52 V CB 0.478 32.301 31.823 0.001 0.000 0.990 52 V HN -0.699 7.406 8.190 -0.016 0.075 0.474 53 K N 6.289 126.690 120.400 0.002 0.000 2.339 53 K HA -0.300 4.019 4.320 -0.001 0.000 0.260 53 K C 1.760 178.361 176.600 0.002 0.000 0.989 53 K CA 1.816 58.104 56.287 0.001 0.000 0.888 53 K CB 0.001 32.504 32.500 0.005 0.000 0.983 53 K HN 0.410 8.663 8.250 0.004 0.000 0.515 54 G N -1.538 107.262 108.800 0.001 0.000 2.530 54 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.247 54 G HA3 -0.376 3.587 3.960 0.004 0.000 0.247 54 G C 0.019 174.916 174.900 -0.005 0.000 1.067 54 G CA 0.757 45.857 45.100 0.000 0.000 0.650 54 G HN 0.326 8.616 8.290 0.000 0.000 0.531 55 G N 0.107 108.902 108.800 -0.007 0.000 2.270 55 G HA2 -0.355 3.595 3.960 -0.018 0.000 0.268 55 G HA3 -0.355 3.596 3.960 -0.016 0.000 0.268 55 G C 0.768 175.659 174.900 -0.015 0.000 0.982 55 G CA 0.954 46.045 45.100 -0.014 0.000 0.628 55 G HN 0.135 8.267 8.290 -0.005 0.155 0.544 56 K N -0.542 119.854 120.400 -0.008 0.000 2.365 56 K HA -0.222 4.088 4.320 -0.016 0.000 0.199 56 K C -0.121 176.480 176.600 0.001 0.000 1.045 56 K CA 0.344 56.627 56.287 -0.007 0.000 0.962 56 K CB -0.041 32.458 32.500 -0.002 0.000 0.759 56 K HN -0.060 8.035 8.250 -0.003 0.154 0.469 57 A N -0.260 122.563 122.820 0.004 0.000 2.522 57 A HA -0.095 4.248 4.320 0.038 0.000 0.256 57 A C -1.643 175.926 177.584 -0.024 0.000 1.086 57 A CA 0.917 52.960 52.037 0.010 0.000 0.763 57 A CB 0.181 19.187 19.000 0.010 0.000 1.024 57 A HN -0.078 8.028 8.150 0.002 0.045 0.502 58 V N -0.851 119.038 119.914 -0.043 0.000 2.760 58 V HA 0.568 4.814 4.120 -0.108 -0.190 0.309 58 V C -1.417 174.550 176.094 -0.211 0.000 1.077 58 V CA -2.921 59.302 62.300 -0.128 0.000 0.910 58 V CB 3.302 35.031 31.823 -0.157 0.000 1.008 58 V HN -0.312 7.875 8.190 -0.004 0.000 0.424 59 E N 3.744 123.857 120.200 -0.145 0.000 2.280 59 E HA 0.434 4.874 4.350 -0.029 -0.108 0.261 59 E C -0.885 175.673 176.600 -0.070 0.000 1.088 59 E CA -1.187 55.193 56.400 -0.033 0.000 0.915 59 E CB 2.731 32.531 29.700 0.166 0.000 1.141 59 E HN 0.332 8.625 8.360 -0.112 0.000 0.433 60 Y N -1.549 118.970 120.300 0.365 0.000 2.509 60 Y HA 0.390 5.382 4.550 0.440 -0.178 0.341 60 Y C -0.093 175.857 175.900 0.083 0.000 1.038 60 Y CA -1.155 57.153 58.100 0.346 0.000 1.089 60 Y CB 3.209 41.924 38.460 0.426 0.000 1.241 60 Y HN 0.243 8.718 8.280 0.325 0.000 0.468 61 D N 1.655 122.039 120.400 -0.026 0.000 2.344 61 D HA 0.175 4.443 4.640 -1.024 -0.243 0.253 61 D C 1.268 177.288 176.300 -0.467 0.000 1.255 61 D CA -1.186 52.414 54.000 -0.667 0.000 0.894 61 D CB 0.296 40.555 40.800 -0.901 0.000 1.067 61 D HN 0.001 8.488 8.370 0.194 0.000 0.492 62 V N 7.678 127.355 119.914 -0.396 0.000 2.594 62 V HA -0.335 3.540 4.120 -0.409 0.000 0.253 62 V C 1.388 177.273 176.094 -0.349 0.000 1.069 62 V CA 3.059 65.152 62.300 -0.344 0.000 1.082 62 V CB -0.007 31.688 31.823 -0.215 0.000 0.680 62 V HN 0.259 8.222 8.190 -0.379 0.000 0.469 63 M N -1.550 117.834 119.600 -0.360 0.000 2.686 63 M HA -0.081 4.264 4.480 -0.225 0.000 0.246 63 M C 0.598 176.733 176.300 -0.276 0.000 1.096 63 M CA 0.197 55.328 55.300 -0.281 0.000 1.076 63 M CB -2.028 30.412 32.600 -0.266 0.000 1.504 63 M HN 0.434 8.744 8.290 -0.441 -0.284 0.524 64 S N -2.468 113.021 115.700 -0.351 0.000 2.512 64 S HA 0.055 4.399 4.470 -0.210 0.000 0.216 64 S C 0.252 174.603 174.600 -0.416 0.000 1.006 64 S CA 0.010 58.027 58.200 -0.304 0.000 0.915 64 S CB 1.714 64.760 63.200 -0.256 0.000 0.824 64 S HN 0.061 7.893 8.310 -0.423 0.224 0.497 65 M N 3.805 123.058 119.600 -0.578 0.000 2.240 65 M HA 0.037 3.981 4.480 -0.894 0.000 0.333 65 M C -2.004 174.119 176.300 -0.295 0.000 1.110 65 M CA 0.229 55.132 55.300 -0.662 0.000 1.173 65 M CB -0.174 31.975 32.600 -0.752 0.000 1.458 65 M HN -0.936 6.905 8.290 -0.541 0.124 0.458 66 P HA -0.105 4.286 4.420 -0.048 0.000 0.263 66 P C 0.806 178.055 177.300 -0.085 0.000 1.162 66 P CA 0.471 63.529 63.100 -0.069 0.000 0.758 66 P CB 0.414 32.110 31.700 -0.007 0.000 0.773 67 T N 5.387 119.902 114.554 -0.065 0.000 2.620 67 T HA -0.587 3.717 4.350 -0.077 0.000 0.267 67 T C 1.976 176.644 174.700 -0.053 0.000 1.044 67 T CA 5.836 67.900 62.100 -0.061 0.000 1.161 67 T CB 0.052 68.895 68.868 -0.042 0.000 0.862 67 T HN 0.318 8.527 8.240 -0.052 0.000 0.438 68 K N -0.516 119.862 120.400 -0.036 0.000 2.044 68 K HA -0.379 3.927 4.320 -0.024 0.000 0.210 68 K C 2.370 178.949 176.600 -0.035 0.000 1.049 68 K CA 3.806 60.077 56.287 -0.027 0.000 0.927 68 K CB -0.789 31.703 32.500 -0.013 0.000 0.713 68 K HN -0.008 8.225 8.250 -0.029 0.000 0.443 69 E N -1.264 118.910 120.200 -0.044 0.000 2.085 69 E HA -0.328 4.002 4.350 -0.034 0.000 0.194 69 E C 2.528 179.076 176.600 -0.085 0.000 0.994 69 E CA 3.279 59.645 56.400 -0.058 0.000 0.801 69 E CB -0.561 29.095 29.700 -0.075 0.000 0.743 69 E HN 0.066 8.338 8.360 -0.039 0.064 0.453 70 R N -1.457 118.977 120.500 -0.110 0.000 2.096 70 R HA -0.409 3.844 4.340 -0.145 0.000 0.240 70 R C 2.534 178.794 176.300 -0.067 0.000 1.139 70 R CA 3.901 59.933 56.100 -0.114 0.000 0.952 70 R CB -0.326 29.904 30.300 -0.116 0.000 0.854 70 R HN 0.486 8.506 8.270 -0.112 0.182 0.436 71 E N -1.856 118.315 120.200 -0.048 0.000 2.110 71 E HA -0.299 4.036 4.350 -0.026 0.000 0.193 71 E C 2.716 179.310 176.600 -0.009 0.000 0.988 71 E CA 3.187 59.571 56.400 -0.026 0.000 0.804 71 E CB -0.915 28.772 29.700 -0.021 0.000 0.745 71 E HN -0.447 7.880 8.360 -0.052 0.002 0.458 72 Q N -1.211 118.583 119.800 -0.011 0.000 2.084 72 Q HA -0.213 4.141 4.340 0.023 0.000 0.202 72 Q C 2.758 178.781 176.000 0.037 0.000 0.978 72 Q CA 2.685 58.494 55.803 0.010 0.000 0.844 72 Q CB -0.617 28.118 28.738 -0.006 0.000 0.898 72 Q HN -0.714 7.437 8.270 -0.025 0.104 0.426 73 V N 1.076 120.993 119.914 0.005 0.000 2.283 73 V HA -0.382 3.785 4.120 0.079 0.000 0.243 73 V C 2.479 178.604 176.094 0.052 0.000 1.039 73 V CA 3.564 65.883 62.300 0.031 0.000 1.016 73 V CB -0.696 31.103 31.823 -0.040 0.000 0.650 73 V HN 0.313 8.416 8.190 -0.030 0.069 0.449 74 I N 0.085 120.656 120.570 0.002 0.000 2.248 74 I HA -0.545 3.622 4.170 -0.004 0.000 0.248 74 I C 1.750 177.874 176.117 0.012 0.000 1.107 74 I CA 3.695 64.993 61.300 -0.003 0.000 1.373 74 I CB -0.980 37.005 38.000 -0.025 0.000 1.055 74 I HN 0.926 8.999 8.210 -0.025 0.122 0.418 75 A N -1.189 121.646 122.820 0.024 0.000 1.897 75 A HA -0.255 4.067 4.320 0.003 0.000 0.215 75 A C 1.816 179.423 177.584 0.039 0.000 1.181 75 A CA 3.046 55.097 52.037 0.023 0.000 0.620 75 A CB -0.924 18.091 19.000 0.025 0.000 0.821 75 A HN 0.167 8.206 8.150 0.023 0.124 0.443 76 H N -0.503 118.561 119.070 -0.011 0.000 2.387 76 H HA -0.263 4.292 4.556 -0.002 0.000 0.299 76 H C 2.343 177.670 175.328 -0.002 0.000 1.090 76 H CA 2.811 58.857 56.048 -0.004 0.000 1.332 76 H CB 0.194 29.955 29.762 -0.001 0.000 1.386 76 H HN -0.131 8.054 8.280 0.164 0.193 0.516 77 L N -3.406 117.831 121.223 0.023 0.000 2.109 77 L HA -0.192 4.110 4.340 -0.063 0.000 0.207 77 L C 1.069 177.902 176.870 -0.062 0.000 1.086 77 L CA 1.410 56.233 54.840 -0.028 0.000 0.760 77 L CB 0.810 42.885 42.059 0.027 0.000 0.910 77 L HN 0.382 8.467 8.230 0.105 0.208 0.437 78 G N -3.013 105.762 108.800 -0.042 0.000 2.203 78 G HA2 -0.353 3.587 3.960 -0.033 0.000 0.231 78 G HA3 -0.353 3.575 3.960 -0.053 0.000 0.231 78 G C -0.607 174.278 174.900 -0.025 0.000 1.058 78 G CA 0.485 45.561 45.100 -0.040 0.000 0.781 78 G HN 0.178 8.242 8.290 -0.019 0.215 0.496 79 L N -0.471 120.741 121.223 -0.017 0.000 2.496 79 L HA -0.088 4.244 4.340 -0.013 0.000 0.189 79 L C 1.173 178.034 176.870 -0.015 0.000 1.308 79 L CA 0.372 55.204 54.840 -0.014 0.000 0.912 79 L CB 0.570 42.621 42.059 -0.013 0.000 1.148 79 L HN -0.084 8.137 8.230 -0.014 0.000 0.537 80 S N -3.842 111.848 115.700 -0.017 0.000 3.368 80 S HA -0.342 4.116 4.470 -0.020 0.000 0.632 80 S C -0.581 174.010 174.600 -0.015 0.000 2.690 80 S CA 0.241 58.431 58.200 -0.017 0.000 3.124 80 S CB -0.611 62.581 63.200 -0.014 0.000 0.317 80 S HN -0.562 7.737 8.310 -0.019 0.000 1.617 81 T N 0.000 114.546 114.554 -0.014 0.000 3.816 81 T HA 0.000 4.343 4.350 -0.012 0.000 0.228 81 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 81 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 81 T HN 0.000 8.232 8.240 -0.013 0.000 0.658