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 2ko1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDFLAGIRI VGEDKNGMTN QITGVISKFD TNIRTIVLNA KDGIFTCNLM DATA SEQUENCE IFVKNTDKLT TLMDKLRKVQ GVFTVERLSN LEHHHHHH 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 M HA 0.000 4.494 4.480 0.024 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 T N 4.784 119.373 114.554 0.058 0.000 2.882 2 T HA 0.148 4.558 4.350 0.100 0.000 0.287 2 T C -1.373 173.384 174.700 0.095 0.000 1.014 2 T CA 0.026 62.185 62.100 0.099 0.000 1.049 2 T CB 0.860 69.812 68.868 0.140 0.000 1.001 2 T HN -0.006 8.266 8.240 0.053 0.000 0.525 3 D N 1.422 121.910 120.400 0.147 0.000 2.633 3 D HA 0.287 5.095 4.640 -0.010 -0.174 0.198 3 D C -1.668 174.787 176.300 0.259 0.000 1.273 3 D CA 0.079 54.141 54.000 0.103 0.000 0.830 3 D CB 2.583 43.407 40.800 0.039 0.000 1.771 3 D HN -0.095 8.391 8.370 0.193 0.000 0.547 4 F N 1.294 121.353 119.950 0.182 0.000 2.603 4 F HA 0.440 5.081 4.527 0.191 0.000 0.317 4 F C -2.095 173.594 175.800 -0.184 0.000 1.066 4 F CA -2.095 55.961 58.000 0.092 0.000 0.941 4 F CB 2.690 41.685 39.000 -0.007 0.000 1.291 4 F HN 0.754 8.773 8.300 -0.469 0.000 0.472 5 L N 3.191 124.184 121.223 -0.382 0.000 2.433 5 L HA 0.307 3.852 4.340 -1.601 -0.166 0.284 5 L C -0.877 175.791 176.870 -0.338 0.000 1.120 5 L CA -0.626 53.637 54.840 -0.962 0.000 0.879 5 L CB -0.211 41.220 42.059 -1.048 0.000 1.232 5 L HN 0.281 8.452 8.230 -0.099 0.000 0.454 6 A N 7.678 130.310 122.820 -0.313 0.000 2.289 6 A HA 0.274 4.672 4.320 0.130 0.000 0.298 6 A C -1.516 175.990 177.584 -0.130 0.000 1.208 6 A CA -0.944 51.054 52.037 -0.064 0.000 0.845 6 A CB 1.922 20.884 19.000 -0.064 0.000 1.125 6 A HN 0.791 8.552 8.150 -0.496 0.091 0.517 7 G N 1.700 110.451 108.800 -0.081 0.000 2.388 7 G HA2 0.894 5.032 3.960 -0.092 0.000 0.330 7 G HA3 0.894 4.805 3.960 -0.081 0.000 0.330 7 G C -1.946 172.941 174.900 -0.021 0.000 1.142 7 G CA -1.723 43.333 45.100 -0.074 0.000 0.908 7 G HN 0.165 8.432 8.290 -0.039 0.000 0.473 8 I N 1.922 122.489 120.570 -0.004 0.000 2.582 8 I HA 0.532 4.878 4.170 0.005 -0.173 0.292 8 I C -2.071 174.052 176.117 0.011 0.000 1.066 8 I CA -1.126 60.181 61.300 0.012 0.000 1.053 8 I CB 4.804 42.826 38.000 0.037 0.000 1.241 8 I HN 0.893 8.997 8.210 -0.005 0.103 0.421 9 R N 6.816 127.315 120.500 -0.001 0.000 2.360 9 R HA 0.523 5.103 4.340 -0.006 -0.244 0.318 9 R C -1.787 174.487 176.300 -0.043 0.000 0.950 9 R CA -1.272 54.819 56.100 -0.015 0.000 0.837 9 R CB 2.364 32.655 30.300 -0.016 0.000 1.165 9 R HN 0.927 9.077 8.270 -0.003 0.118 0.458 10 I N 7.828 128.360 120.570 -0.063 0.000 2.362 10 I HA 0.634 4.919 4.170 -0.139 -0.198 0.289 10 I C -1.584 174.353 176.117 -0.299 0.000 0.994 10 I CA -1.138 60.080 61.300 -0.137 0.000 1.158 10 I CB 2.243 40.205 38.000 -0.062 0.000 1.315 10 I HN 0.923 9.006 8.210 -0.036 0.105 0.451 11 V N 7.647 127.305 119.914 -0.427 0.000 2.378 11 V HA 0.912 4.841 4.120 -0.722 -0.242 0.288 11 V C -1.052 174.331 176.094 -1.186 0.000 1.016 11 V CA -1.978 59.926 62.300 -0.660 0.000 0.840 11 V CB 2.025 33.639 31.823 -0.349 0.000 0.994 11 V HN 0.522 8.503 8.190 -0.349 0.000 0.431 12 G N 4.907 112.820 108.800 -1.478 0.000 2.680 12 G HA2 0.803 3.652 3.960 -1.918 0.000 0.290 12 G HA3 0.803 4.216 3.960 -0.941 -0.018 0.290 12 G C -2.687 171.846 174.900 -0.611 0.000 1.355 12 G CA -1.412 42.900 45.100 -1.313 0.000 0.903 12 G HN 0.498 7.708 8.290 -1.801 0.000 0.474 13 E N -1.193 119.035 120.200 0.047 0.000 2.344 13 E HA -0.084 4.459 4.350 0.321 0.000 0.270 13 E C -0.804 176.029 176.600 0.387 0.000 1.021 13 E CA -0.684 55.904 56.400 0.313 0.000 0.887 13 E CB 0.562 30.466 29.700 0.341 0.000 0.997 13 E HN 0.119 8.524 8.360 0.075 0.000 0.429 14 D N 5.891 126.508 120.400 0.361 0.000 2.429 14 D HA -0.199 4.654 4.640 0.356 0.000 0.253 14 D C -0.965 175.419 176.300 0.139 0.000 1.294 14 D CA 1.055 55.225 54.000 0.283 0.000 1.063 14 D CB -0.638 40.282 40.800 0.200 0.000 1.096 14 D HN 0.045 8.482 8.370 0.292 0.108 0.516 15 K N 3.614 124.080 120.400 0.109 0.000 2.166 15 K HA 0.182 4.536 4.320 0.058 0.000 0.245 15 K C 0.148 176.747 176.600 -0.002 0.000 0.967 15 K CA -1.776 54.545 56.287 0.057 0.000 0.863 15 K CB 3.340 35.886 32.500 0.077 0.000 1.107 15 K HN -0.113 8.202 8.250 0.145 0.023 0.436 16 N N 2.242 120.943 118.700 0.002 0.000 2.657 16 N HA -0.265 4.460 4.740 -0.026 0.000 0.308 16 N C -0.104 175.390 175.510 -0.026 0.000 1.212 16 N CA 1.127 54.168 53.050 -0.015 0.000 1.157 16 N CB -2.086 36.399 38.487 -0.004 0.000 1.462 16 N HN 0.551 8.941 8.380 0.017 0.000 0.509 17 G N 1.356 110.123 108.800 -0.055 0.000 2.624 17 G HA2 -0.304 3.613 3.960 -0.071 0.000 0.190 17 G HA3 -0.304 3.631 3.960 -0.041 0.000 0.190 17 G C 0.625 175.467 174.900 -0.096 0.000 1.008 17 G CA 0.157 45.219 45.100 -0.065 0.000 0.731 17 G HN 0.632 8.829 8.290 -0.075 0.048 0.478 18 M N 2.965 122.505 119.600 -0.100 0.000 2.065 18 M HA -0.341 4.118 4.480 -0.035 0.000 0.259 18 M C 1.324 177.430 176.300 -0.324 0.000 1.069 18 M CA 3.189 58.422 55.300 -0.113 0.000 1.110 18 M CB -0.648 31.962 32.600 0.018 0.000 1.328 18 M HN -0.332 7.811 8.290 -0.069 0.105 0.405 19 T N -3.070 111.129 114.554 -0.592 0.000 2.803 19 T HA -0.354 3.346 4.350 -1.084 0.000 0.269 19 T C 1.827 176.331 174.700 -0.326 0.000 1.052 19 T CA 3.880 65.557 62.100 -0.706 0.000 1.136 19 T CB -0.796 67.705 68.868 -0.613 0.000 0.864 19 T HN 0.161 8.090 8.240 -0.517 0.000 0.467 20 N N 1.814 120.384 118.700 -0.217 0.000 2.173 20 N HA -0.179 4.483 4.740 -0.130 0.000 0.184 20 N C 1.959 177.405 175.510 -0.107 0.000 1.025 20 N CA 3.398 56.367 53.050 -0.135 0.000 0.852 20 N CB -0.119 38.308 38.487 -0.101 0.000 0.998 20 N HN -0.676 7.453 8.380 -0.217 0.121 0.427 21 Q N 0.828 120.572 119.800 -0.092 0.000 2.119 21 Q HA -0.280 4.028 4.340 -0.054 0.000 0.201 21 Q C 2.292 178.262 176.000 -0.051 0.000 0.972 21 Q CA 2.978 58.747 55.803 -0.057 0.000 0.847 21 Q CB -0.161 28.559 28.738 -0.031 0.000 0.903 21 Q HN 0.059 8.266 8.270 -0.104 0.000 0.433 22 I N 0.237 120.779 120.570 -0.047 0.000 2.127 22 I HA -0.435 3.751 4.170 0.026 0.000 0.241 22 I C 2.146 178.233 176.117 -0.051 0.000 1.075 22 I CA 2.908 64.208 61.300 0.000 0.000 1.334 22 I CB -0.948 37.109 38.000 0.095 0.000 1.040 22 I HN 0.462 8.624 8.210 -0.081 0.000 0.405 23 T N 0.383 114.891 114.554 -0.078 0.000 2.951 23 T HA -0.195 4.084 4.350 -0.118 0.000 0.268 23 T C 2.027 176.641 174.700 -0.144 0.000 1.073 23 T CA 4.303 66.339 62.100 -0.108 0.000 1.134 23 T CB -0.387 68.429 68.868 -0.087 0.000 0.884 23 T HN -0.703 7.484 8.240 -0.088 0.000 0.479 24 G N 1.790 110.520 108.800 -0.116 0.000 2.422 24 G HA2 -0.246 3.649 3.960 -0.108 0.000 0.218 24 G HA3 -0.246 3.663 3.960 -0.085 0.000 0.218 24 G C 1.448 176.263 174.900 -0.141 0.000 1.146 24 G CA 1.954 46.987 45.100 -0.111 0.000 0.769 24 G HN -0.289 7.860 8.290 -0.100 0.081 0.547 25 V N 2.749 122.577 119.914 -0.142 0.000 2.358 25 V HA -0.497 3.565 4.120 -0.096 0.000 0.246 25 V C 2.225 178.028 176.094 -0.486 0.000 1.047 25 V CA 3.728 65.933 62.300 -0.160 0.000 1.035 25 V CB -0.020 31.779 31.823 -0.040 0.000 0.658 25 V HN -0.050 8.075 8.190 -0.109 0.000 0.452 26 I N 0.222 120.410 120.570 -0.637 0.000 2.163 26 I HA -0.571 2.073 4.170 -2.543 0.000 0.243 26 I C 1.976 177.530 176.117 -0.939 0.000 1.085 26 I CA 4.010 64.594 61.300 -1.194 0.000 1.347 26 I CB -0.410 37.272 38.000 -0.530 0.000 1.044 26 I HN -0.461 7.453 8.210 -0.369 0.074 0.408 27 S N -1.209 114.228 115.700 -0.437 0.000 2.440 27 S HA -0.285 4.066 4.470 -0.197 0.000 0.238 27 S C 0.750 175.246 174.600 -0.173 0.000 1.010 27 S CA 2.892 60.950 58.200 -0.236 0.000 0.972 27 S CB -0.193 62.922 63.200 -0.142 0.000 0.774 27 S HN -0.239 7.861 8.310 -0.351 0.000 0.501 28 K N -0.778 119.499 120.400 -0.206 0.000 2.459 28 K HA -0.049 4.265 4.320 -0.010 0.000 0.193 28 K C 0.469 177.161 176.600 0.154 0.000 1.030 28 K CA 0.314 56.587 56.287 -0.024 0.000 1.026 28 K CB 0.041 32.546 32.500 0.008 0.000 0.809 28 K HN -0.624 7.239 8.250 -0.342 0.181 0.504 29 F N -0.731 119.213 119.950 -0.010 0.000 2.435 29 F HA -0.101 4.419 4.527 -0.013 0.000 0.316 29 F C 0.921 176.713 175.800 -0.014 0.000 1.220 29 F CA -1.197 56.795 58.000 -0.013 0.000 1.241 29 F CB 0.407 39.396 39.000 -0.017 0.000 1.234 29 F HN -0.565 7.466 8.300 -0.155 0.176 0.569 30 D N -1.430 119.075 120.400 0.174 0.000 2.324 30 D HA -0.004 4.679 4.640 0.071 0.000 0.235 30 D C -0.530 175.810 176.300 0.067 0.000 1.095 30 D CA 0.831 54.878 54.000 0.078 0.000 0.871 30 D CB 0.273 41.088 40.800 0.025 0.000 0.906 30 D HN 0.291 8.742 8.370 0.135 0.000 0.522 31 T N -1.594 113.028 114.554 0.113 0.000 2.924 31 T HA 0.078 4.461 4.350 0.055 0.000 0.291 31 T C -1.672 173.082 174.700 0.091 0.000 1.045 31 T CA -1.561 60.592 62.100 0.087 0.000 1.015 31 T CB 2.296 71.212 68.868 0.081 0.000 1.103 31 T HN -0.572 7.678 8.240 0.195 0.107 0.496 32 N N 3.915 122.660 118.700 0.076 0.000 2.455 32 N HA 0.031 4.798 4.740 0.046 0.000 0.280 32 N C -0.902 174.654 175.510 0.077 0.000 1.055 32 N CA -0.429 52.659 53.050 0.063 0.000 0.961 32 N CB 1.364 39.879 38.487 0.048 0.000 1.121 32 N HN 0.165 8.592 8.380 0.078 0.000 0.476 33 I N 4.643 125.242 120.570 0.047 0.000 2.578 33 I HA -0.268 3.927 4.170 0.042 0.000 0.286 33 I C 0.355 176.505 176.117 0.056 0.000 1.126 33 I CA 1.315 62.638 61.300 0.038 0.000 1.380 33 I CB -0.849 37.154 38.000 0.006 0.000 1.408 33 I HN 0.525 8.753 8.210 0.030 0.000 0.532 34 R N 5.972 126.514 120.500 0.070 0.000 2.112 34 R HA 0.161 4.563 4.340 0.104 0.000 0.216 34 R C 0.241 176.589 176.300 0.080 0.000 1.080 34 R CA -0.465 55.691 56.100 0.095 0.000 0.996 34 R CB 1.082 31.457 30.300 0.124 0.000 0.902 34 R HN 0.549 8.850 8.270 0.052 0.000 0.449 35 T N -0.587 114.005 114.554 0.064 0.000 3.193 35 T HA 0.156 4.538 4.350 0.053 0.000 0.332 35 T C -2.631 172.096 174.700 0.045 0.000 1.208 35 T CA 0.369 62.511 62.100 0.069 0.000 1.080 35 T CB 2.805 71.753 68.868 0.134 0.000 1.180 35 T HN -0.329 7.936 8.240 0.042 0.000 0.469 36 I N 5.701 126.290 120.570 0.030 0.000 2.499 36 I HA 0.778 5.170 4.170 0.026 -0.206 0.288 36 I C -1.677 174.453 176.117 0.022 0.000 1.048 36 I CA -2.049 59.263 61.300 0.020 0.000 1.062 36 I CB 3.229 41.229 38.000 -0.000 0.000 1.238 36 I HN 0.127 8.353 8.210 0.027 0.000 0.426 37 V N 10.156 130.088 119.914 0.029 0.000 2.398 37 V HA 0.314 4.448 4.120 0.023 0.000 0.282 37 V C -2.081 174.039 176.094 0.043 0.000 1.014 37 V CA -0.937 61.381 62.300 0.030 0.000 0.838 37 V CB 1.845 33.687 31.823 0.031 0.000 1.018 37 V HN 0.656 8.866 8.190 0.034 0.000 0.432 38 L N 8.961 130.209 121.223 0.041 0.000 2.322 38 L HA 0.604 5.203 4.340 0.109 -0.194 0.281 38 L C -1.321 175.588 176.870 0.064 0.000 1.014 38 L CA -1.295 53.588 54.840 0.072 0.000 0.815 38 L CB 1.775 43.862 42.059 0.047 0.000 1.247 38 L HN 0.379 8.624 8.230 0.025 0.000 0.421 39 N N 3.937 122.698 118.700 0.101 0.000 2.371 39 N HA 0.187 4.963 4.740 0.059 0.000 0.280 39 N C -2.470 173.117 175.510 0.129 0.000 1.084 39 N CA -1.028 52.072 53.050 0.083 0.000 0.892 39 N CB 3.288 41.807 38.487 0.054 0.000 1.653 39 N HN 0.213 8.675 8.380 0.137 0.000 0.480 40 A N 1.234 124.122 122.820 0.113 0.000 2.304 40 A HA 0.554 5.136 4.320 0.204 -0.140 0.301 40 A C -1.036 176.601 177.584 0.089 0.000 1.132 40 A CA -0.696 51.425 52.037 0.139 0.000 0.819 40 A CB 2.094 21.167 19.000 0.121 0.000 1.094 40 A HN 0.581 8.775 8.150 0.075 0.000 0.492 41 K N 1.861 122.314 120.400 0.088 0.000 2.401 41 K HA 0.098 4.449 4.320 0.051 0.000 0.230 41 K C -0.330 176.304 176.600 0.056 0.000 1.183 41 K CA 0.413 56.737 56.287 0.061 0.000 0.798 41 K CB 1.418 33.950 32.500 0.054 0.000 1.455 41 K HN 0.763 9.078 8.250 0.109 0.000 0.430 42 D N -1.296 119.141 120.400 0.062 0.000 2.405 42 D HA 0.120 4.789 4.640 0.048 0.000 0.264 42 D C 0.142 176.483 176.300 0.068 0.000 1.240 42 D CA 0.043 54.075 54.000 0.054 0.000 0.893 42 D CB -0.179 40.645 40.800 0.041 0.000 1.198 42 D HN -0.208 8.203 8.370 0.069 0.000 0.514 43 G N 0.408 109.255 108.800 0.079 0.000 2.189 43 G HA2 -0.392 3.624 3.960 0.092 0.000 0.267 43 G HA3 -0.392 3.617 3.960 0.081 0.000 0.267 43 G C -1.021 173.966 174.900 0.145 0.000 0.975 43 G CA 0.679 45.837 45.100 0.096 0.000 0.644 43 G HN 0.331 8.664 8.290 0.072 0.000 0.537 44 I N -1.646 119.012 120.570 0.147 0.000 2.846 44 I HA 0.558 5.018 4.170 0.202 -0.169 0.307 44 I C -1.997 174.225 176.117 0.176 0.000 1.053 44 I CA -2.041 59.355 61.300 0.160 0.000 1.050 44 I CB 2.842 40.924 38.000 0.137 0.000 1.239 44 I HN -0.823 7.433 8.210 0.118 0.024 0.439 45 F N -0.596 119.360 119.950 0.011 0.000 2.565 45 F HA 0.819 5.480 4.527 0.000 -0.134 0.313 45 F C -2.461 173.314 175.800 -0.042 0.000 1.091 45 F CA -2.398 55.593 58.000 -0.014 0.000 0.915 45 F CB 3.415 42.401 39.000 -0.022 0.000 1.208 45 F HN 0.806 8.967 8.300 -0.231 0.000 0.453 46 T N 4.320 118.883 114.554 0.016 0.000 2.791 46 T HA 0.822 5.292 4.350 -0.249 -0.270 0.288 46 T C -1.086 173.664 174.700 0.083 0.000 0.999 46 T CA -1.722 60.340 62.100 -0.063 0.000 0.952 46 T CB 1.210 70.049 68.868 -0.048 0.000 0.938 46 T HN 0.681 8.997 8.240 0.127 0.000 0.444 47 C N 10.504 129.859 119.300 0.092 0.000 2.281 47 C HA 0.527 5.257 4.460 0.113 -0.203 0.325 47 C C -2.017 173.003 174.990 0.050 0.000 1.282 47 C CA -2.890 56.197 59.018 0.115 0.000 1.640 47 C CB 2.346 30.194 27.740 0.181 0.000 2.288 47 C HN 1.033 9.264 8.230 0.001 0.000 0.507 48 N N 8.964 127.690 118.700 0.044 0.000 2.444 48 N HA 0.845 5.828 4.740 0.026 -0.227 0.262 48 N C -1.418 174.113 175.510 0.035 0.000 0.974 48 N CA -1.122 51.948 53.050 0.034 0.000 0.933 48 N CB 1.384 39.893 38.487 0.037 0.000 1.137 48 N HN 0.786 9.070 8.380 0.050 0.126 0.498 49 L N 6.310 127.553 121.223 0.032 0.000 2.275 49 L HA 0.395 4.750 4.340 0.026 0.000 0.288 49 L C -1.933 174.938 176.870 0.002 0.000 1.046 49 L CA -0.620 54.238 54.840 0.031 0.000 0.805 49 L CB 2.303 44.402 42.059 0.067 0.000 1.193 49 L HN 0.888 9.032 8.230 0.032 0.106 0.426 50 M N 7.095 126.686 119.600 -0.014 0.000 2.046 50 M HA 0.494 5.046 4.480 -0.147 -0.161 0.309 50 M C -1.305 174.933 176.300 -0.103 0.000 0.935 50 M CA -2.801 52.443 55.300 -0.095 0.000 0.915 50 M CB -0.344 32.214 32.600 -0.070 0.000 1.474 50 M HN 0.837 9.132 8.290 0.008 0.000 0.415 51 I N -2.695 117.777 120.570 -0.163 0.000 3.354 51 I HA 0.687 4.837 4.170 -0.034 0.000 0.316 51 I C -2.458 173.483 176.117 -0.293 0.000 1.182 51 I CA -2.430 58.803 61.300 -0.111 0.000 0.942 51 I CB 3.693 41.701 38.000 0.013 0.000 1.299 51 I HN 0.666 8.755 8.210 -0.200 0.000 0.473 52 F N -0.754 119.112 119.950 -0.140 0.000 2.450 52 F HA 0.848 5.422 4.527 -0.275 -0.211 0.332 52 F C -0.311 175.316 175.800 -0.288 0.000 1.093 52 F CA -1.072 56.795 58.000 -0.222 0.000 1.003 52 F CB 3.374 42.274 39.000 -0.167 0.000 1.151 52 F HN -0.488 7.905 8.300 0.155 0.000 0.474 53 V N -3.394 116.323 119.914 -0.328 0.000 2.888 53 V HA 0.528 4.521 4.120 -0.211 0.000 0.309 53 V C -0.829 175.007 176.094 -0.429 0.000 1.114 53 V CA -2.642 59.414 62.300 -0.407 0.000 0.940 53 V CB 3.679 35.181 31.823 -0.535 0.000 1.021 53 V HN 0.663 8.571 8.190 -0.469 0.000 0.426 54 K N 4.058 124.344 120.400 -0.191 0.000 2.025 54 K HA -0.175 4.240 4.320 -0.040 -0.119 0.207 54 K C -0.869 175.736 176.600 0.009 0.000 1.049 54 K CA 2.707 58.951 56.287 -0.071 0.000 0.933 54 K CB 0.338 32.821 32.500 -0.028 0.000 0.714 54 K HN 0.493 8.656 8.250 -0.145 0.000 0.438 55 N N -4.540 114.160 118.700 0.001 0.000 2.240 55 N HA 0.240 5.115 4.740 0.225 0.000 0.302 55 N C 0.316 175.941 175.510 0.190 0.000 1.106 55 N CA -0.906 52.222 53.050 0.130 0.000 0.778 55 N CB 3.442 41.965 38.487 0.060 0.000 1.431 55 N HN -0.620 7.713 8.380 -0.078 0.000 0.479 56 T N -0.899 113.836 114.554 0.302 0.000 2.881 56 T HA -0.321 4.342 4.350 0.522 0.000 0.270 56 T C 0.924 175.695 174.700 0.117 0.000 1.068 56 T CA 3.868 66.137 62.100 0.280 0.000 1.131 56 T CB -0.042 68.905 68.868 0.132 0.000 0.871 56 T HN 0.504 8.902 8.240 0.264 0.000 0.479 57 D N 1.382 121.822 120.400 0.066 0.000 2.117 57 D HA -0.213 4.436 4.640 0.014 0.000 0.198 57 D C 2.291 178.584 176.300 -0.012 0.000 0.982 57 D CA 3.740 57.752 54.000 0.019 0.000 0.828 57 D CB -0.676 40.130 40.800 0.011 0.000 0.967 57 D HN 0.221 8.603 8.370 0.077 0.034 0.464 58 K N -0.255 120.132 120.400 -0.021 0.000 2.152 58 K HA -0.255 4.018 4.320 -0.078 0.000 0.206 58 K C 1.820 178.358 176.600 -0.104 0.000 1.048 58 K CA 2.324 58.567 56.287 -0.072 0.000 0.933 58 K CB -0.533 31.915 32.500 -0.086 0.000 0.721 58 K HN -0.721 7.446 8.250 0.001 0.084 0.447 59 L N -2.473 118.716 121.223 -0.056 0.000 2.068 59 L HA -0.120 4.152 4.340 -0.113 0.000 0.204 59 L C 1.341 178.178 176.870 -0.054 0.000 1.076 59 L CA 2.825 57.634 54.840 -0.052 0.000 0.753 59 L CB -0.343 41.755 42.059 0.064 0.000 0.910 59 L HN -0.694 7.397 8.230 -0.001 0.138 0.439 60 T N -3.064 111.477 114.554 -0.022 0.000 2.803 60 T HA -0.323 4.014 4.350 -0.023 0.000 0.269 60 T C 1.977 176.642 174.700 -0.058 0.000 1.052 60 T CA 3.374 65.457 62.100 -0.028 0.000 1.136 60 T CB -0.730 68.132 68.868 -0.012 0.000 0.864 60 T HN 0.001 8.244 8.240 0.005 0.000 0.467 61 T N 3.411 117.916 114.554 -0.082 0.000 2.788 61 T HA -0.286 4.017 4.350 -0.079 0.000 0.268 61 T C 1.644 176.240 174.700 -0.174 0.000 1.044 61 T CA 4.416 66.451 62.100 -0.109 0.000 1.139 61 T CB -0.395 68.405 68.868 -0.114 0.000 0.867 61 T HN -0.232 7.945 8.240 -0.073 0.020 0.454 62 L N 0.292 121.362 121.223 -0.255 0.000 2.083 62 L HA -0.392 3.564 4.340 -0.639 0.000 0.209 62 L C 1.792 178.547 176.870 -0.192 0.000 1.083 62 L CA 2.762 57.350 54.840 -0.420 0.000 0.752 62 L CB -0.645 41.121 42.059 -0.490 0.000 0.899 62 L HN -0.606 7.393 8.230 -0.218 0.100 0.433 63 M N -1.113 118.428 119.600 -0.098 0.000 2.082 63 M HA -0.576 3.898 4.480 -0.009 0.000 0.258 63 M C 1.856 178.142 176.300 -0.023 0.000 1.071 63 M CA 4.621 59.900 55.300 -0.035 0.000 1.103 63 M CB -0.574 32.011 32.600 -0.026 0.000 1.307 63 M HN -0.668 7.560 8.290 -0.103 0.000 0.409 64 D N -1.010 119.369 120.400 -0.037 0.000 2.158 64 D HA -0.326 4.309 4.640 -0.009 0.000 0.197 64 D C 2.598 178.894 176.300 -0.008 0.000 0.995 64 D CA 3.554 57.541 54.000 -0.021 0.000 0.846 64 D CB -0.075 40.708 40.800 -0.029 0.000 0.941 64 D HN -0.518 7.821 8.370 -0.052 0.000 0.456 65 K N -1.157 119.229 120.400 -0.024 0.000 2.057 65 K HA -0.241 4.097 4.320 0.030 0.000 0.206 65 K C 2.751 179.406 176.600 0.093 0.000 1.050 65 K CA 2.983 59.286 56.287 0.027 0.000 0.935 65 K CB 0.011 32.505 32.500 -0.010 0.000 0.715 65 K HN -0.533 7.579 8.250 -0.071 0.096 0.439 66 L N -2.027 119.256 121.223 0.100 0.000 2.179 66 L HA -0.168 4.257 4.340 0.141 0.000 0.208 66 L C 1.769 178.672 176.870 0.055 0.000 1.096 66 L CA 2.476 57.384 54.840 0.112 0.000 0.779 66 L CB -0.082 42.051 42.059 0.125 0.000 0.922 66 L HN -0.226 7.951 8.230 0.061 0.090 0.443 67 R N -3.397 117.123 120.500 0.033 0.000 2.316 67 R HA -0.221 4.126 4.340 0.012 0.000 0.202 67 R C 0.660 176.976 176.300 0.027 0.000 1.029 67 R CA 1.811 57.923 56.100 0.020 0.000 1.018 67 R CB -0.466 29.842 30.300 0.013 0.000 0.888 67 R HN -0.007 8.096 8.270 0.029 0.185 0.471 68 K N -3.184 117.237 120.400 0.035 0.000 2.504 68 K HA -0.116 4.222 4.320 0.029 0.000 0.195 68 K C 0.115 176.738 176.600 0.038 0.000 1.036 68 K CA -0.150 56.158 56.287 0.035 0.000 0.984 68 K CB -0.408 32.115 32.500 0.039 0.000 0.788 68 K HN -0.570 7.633 8.250 0.042 0.072 0.488 69 V N 0.478 120.416 119.914 0.040 0.000 2.385 69 V HA -0.017 4.129 4.120 0.044 0.000 0.269 69 V C 0.977 177.098 176.094 0.046 0.000 1.043 69 V CA -0.784 61.543 62.300 0.044 0.000 0.906 69 V CB -0.065 31.789 31.823 0.052 0.000 0.995 69 V HN -0.747 7.392 8.190 0.039 0.075 0.467 70 Q N 8.055 127.887 119.800 0.053 0.000 2.226 70 Q HA -0.252 4.127 4.340 0.064 0.000 0.204 70 Q C 0.428 176.483 176.000 0.092 0.000 0.975 70 Q CA 2.569 58.411 55.803 0.065 0.000 0.866 70 Q CB -0.564 28.209 28.738 0.058 0.000 0.915 70 Q HN 0.673 8.973 8.270 0.049 0.000 0.440 71 G N -1.104 107.750 108.800 0.089 0.000 2.534 71 G HA2 -0.023 4.031 3.960 0.156 0.000 0.217 71 G HA3 -0.023 4.016 3.960 0.131 0.000 0.217 71 G C -1.214 173.707 174.900 0.034 0.000 1.128 71 G CA -0.022 45.148 45.100 0.118 0.000 0.784 71 G HN 0.332 8.637 8.290 0.077 0.031 0.542 72 V N 0.788 120.673 119.914 -0.049 0.000 2.509 72 V HA -0.112 3.629 4.120 -0.633 0.000 0.284 72 V C -1.267 174.729 176.094 -0.163 0.000 1.047 72 V CA 0.122 62.249 62.300 -0.288 0.000 0.952 72 V CB 0.823 32.532 31.823 -0.189 0.000 0.988 72 V HN -0.691 7.350 8.190 0.010 0.155 0.469 73 F N 1.863 121.777 119.950 -0.059 0.000 2.784 73 F HA 0.375 4.887 4.527 -0.025 0.000 0.323 73 F C -0.327 175.446 175.800 -0.044 0.000 1.085 73 F CA -1.203 56.772 58.000 -0.042 0.000 1.196 73 F CB 1.281 40.257 39.000 -0.040 0.000 1.053 73 F HN 0.046 7.545 8.300 -1.336 0.000 0.578 74 T N 0.028 114.512 114.554 -0.117 0.000 2.881 74 T HA 0.314 4.674 4.350 0.016 0.000 0.291 74 T C -1.650 172.989 174.700 -0.101 0.000 0.990 74 T CA -0.959 61.111 62.100 -0.050 0.000 0.976 74 T CB 2.609 71.467 68.868 -0.017 0.000 0.970 74 T HN -0.499 7.482 8.240 -0.431 0.000 0.438 75 V N 6.303 126.190 119.914 -0.046 0.000 2.398 75 V HA 0.549 4.801 4.120 -0.052 -0.163 0.282 75 V C -0.962 175.122 176.094 -0.017 0.000 1.014 75 V CA -1.191 61.087 62.300 -0.036 0.000 0.838 75 V CB 0.804 32.614 31.823 -0.021 0.000 1.018 75 V HN 0.421 8.600 8.190 -0.019 0.000 0.432 76 E N 6.269 126.459 120.200 -0.017 0.000 2.339 76 E HA 0.451 4.797 4.350 -0.007 0.000 0.262 76 E C -1.392 175.205 176.600 -0.005 0.000 0.934 76 E CA -2.692 53.702 56.400 -0.009 0.000 0.802 76 E CB 4.306 34.000 29.700 -0.009 0.000 1.275 76 E HN 0.450 8.796 8.360 -0.024 0.000 0.427 77 R N 1.764 122.262 120.500 -0.003 0.000 2.312 77 R HA 0.286 4.775 4.340 0.002 -0.149 0.311 77 R C -0.274 176.023 176.300 -0.005 0.000 1.004 77 R CA -0.704 55.395 56.100 -0.001 0.000 0.902 77 R CB 1.016 31.317 30.300 0.001 0.000 1.073 77 R HN 0.314 8.581 8.270 -0.004 0.000 0.457 78 L N 7.830 129.049 121.223 -0.006 0.000 2.312 78 L HA 0.273 4.611 4.340 -0.003 0.000 0.287 78 L C -0.268 176.592 176.870 -0.017 0.000 1.091 78 L CA -0.425 54.410 54.840 -0.007 0.000 0.846 78 L CB -0.547 41.510 42.059 -0.004 0.000 1.219 78 L HN 0.414 8.501 8.230 -0.007 0.139 0.439 79 S N 4.348 120.039 115.700 -0.015 0.000 2.327 79 S HA -0.216 4.230 4.470 -0.040 0.000 0.213 79 S C 0.160 174.752 174.600 -0.014 0.000 1.032 79 S CA 1.396 59.580 58.200 -0.026 0.000 0.960 79 S CB 0.379 63.562 63.200 -0.028 0.000 0.900 79 S HN -0.003 8.301 8.310 -0.010 0.000 0.469 80 N N 2.152 120.853 118.700 0.002 0.000 2.416 80 N HA -0.114 4.638 4.740 0.019 0.000 0.271 80 N C -1.199 174.335 175.510 0.041 0.000 1.245 80 N CA -0.044 53.018 53.050 0.020 0.000 0.940 80 N CB -0.479 38.021 38.487 0.022 0.000 1.175 80 N HN -0.232 8.149 8.380 0.001 0.000 0.483 81 L N 4.063 125.321 121.223 0.059 0.000 2.331 81 L HA 0.245 4.668 4.340 0.139 0.000 0.275 81 L C 0.273 177.240 176.870 0.162 0.000 1.022 81 L CA -0.810 54.107 54.840 0.128 0.000 0.812 81 L CB 1.487 43.597 42.059 0.084 0.000 1.257 81 L HN -0.166 8.093 8.230 0.047 0.000 0.435 82 E N -0.506 119.806 120.200 0.186 0.000 2.437 82 E HA -0.055 4.363 4.350 0.114 0.000 0.189 82 E C -0.476 176.127 176.600 0.003 0.000 1.054 82 E CA -0.264 56.188 56.400 0.087 0.000 0.874 82 E CB 0.114 29.821 29.700 0.013 0.000 1.011 82 E HN 0.228 8.733 8.360 0.242 0.000 0.474 83 H N 1.545 120.593 119.070 -0.036 0.000 3.014 83 H HA 0.172 4.590 4.556 -0.231 0.000 0.266 83 H C -0.461 174.848 175.328 -0.030 0.000 1.455 83 H CA -1.040 54.944 56.048 -0.108 0.000 1.402 83 H CB -1.237 28.477 29.762 -0.080 0.000 1.626 83 H HN -0.336 8.048 8.280 0.350 0.106 0.520 84 H N 4.865 124.049 119.070 0.191 0.000 3.356 84 H HA 0.050 4.774 4.556 0.279 0.000 0.260 84 H C -0.570 174.914 175.328 0.259 0.000 1.570 84 H CA -1.202 54.996 56.048 0.250 0.000 1.547 84 H CB -1.831 28.061 29.762 0.218 0.000 1.774 84 H HN -0.142 7.799 8.280 -0.565 0.000 0.542 85 H N 6.003 125.099 119.070 0.044 0.000 2.787 85 H HA 0.113 4.726 4.556 0.095 0.000 0.275 85 H C -1.102 174.075 175.328 -0.253 0.000 1.183 85 H CA -0.339 55.699 56.048 -0.016 0.000 1.290 85 H CB -0.737 29.040 29.762 0.026 0.000 1.438 85 H HN 0.081 8.426 8.280 0.142 0.020 0.487 86 H N 5.324 124.348 119.070 -0.077 0.000 3.048 86 H HA 0.181 4.699 4.556 -0.063 0.000 0.296 86 H C -0.943 174.344 175.328 -0.068 0.000 1.508 86 H CA -1.021 54.976 56.048 -0.084 0.000 1.250 86 H CB 2.691 32.418 29.762 -0.058 0.000 1.896 86 H HN 0.317 8.629 8.280 0.053 0.000 0.604 87 H N -1.363 117.782 119.070 0.124 0.000 2.600 87 H HA 0.423 5.016 4.556 0.061 0.000 0.357 87 H C -1.124 174.266 175.328 0.103 0.000 1.106 87 H CA -0.562 55.530 56.048 0.073 0.000 1.193 87 H CB 1.026 30.804 29.762 0.026 0.000 1.594 87 H HN 0.159 8.276 8.280 -0.272 0.000 0.526 88 H N 0.000 119.131 119.070 0.102 0.000 2.539 88 H HA 0.000 4.558 4.556 0.003 0.000 0.296 88 H CA 0.000 56.078 56.048 0.049 0.000 1.023 88 H CB 0.000 29.770 29.762 0.013 0.000 1.292 88 H HN 0.000 8.445 8.280 0.275 0.000 0.496