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 2jug_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSSAGAL LAHAASLGVR LWVEGERLRF QAPPGVMTPE LQSRLGGARH DATA SEQUENCE ELIALLRQLQ PSSQGGSLLA PVARNGRL 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 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.941 3.960 -0.032 0.000 0.000 1 G C 0.000 174.888 174.900 -0.021 0.000 0.000 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.000 2 P HA 0.314 4.729 4.420 -0.008 0.000 0.290 2 P C -0.784 176.503 177.300 -0.023 0.000 1.276 2 P CA -0.637 62.455 63.100 -0.013 0.000 0.808 2 P CB 1.478 33.177 31.700 -0.002 0.000 0.966 3 L N 4.485 125.700 121.223 -0.013 0.000 2.286 3 L HA 0.052 4.377 4.340 -0.026 0.000 0.203 3 L C 0.453 177.325 176.870 0.004 0.000 1.068 3 L CA -0.099 54.734 54.840 -0.012 0.000 0.811 3 L CB 0.265 42.319 42.059 -0.007 0.000 0.989 3 L HN 0.157 8.383 8.230 -0.007 0.000 0.467 4 G N -1.549 107.257 108.800 0.010 0.000 2.601 4 G HA2 -0.270 3.700 3.960 0.017 0.000 0.252 4 G HA3 -0.270 3.706 3.960 0.027 0.000 0.252 4 G C -0.202 174.709 174.900 0.019 0.000 1.294 4 G CA -0.406 44.705 45.100 0.018 0.000 0.912 4 G HN -0.475 7.819 8.290 0.006 0.000 0.574 5 S N 1.158 116.872 115.700 0.023 0.000 2.324 5 S HA 0.002 4.482 4.470 0.017 0.000 0.210 5 S C 0.905 175.521 174.600 0.027 0.000 1.027 5 S CA 2.973 61.186 58.200 0.022 0.000 0.945 5 S CB 0.577 63.789 63.200 0.020 0.000 0.908 5 S HN 0.598 8.924 8.310 0.027 0.000 0.496 6 S N -1.015 114.707 115.700 0.037 0.000 6.768 6 S HA -0.004 4.496 4.470 0.050 0.000 0.077 6 S C 0.225 174.863 174.600 0.064 0.000 1.316 6 S CA 0.687 58.916 58.200 0.048 0.000 1.269 6 S CB -0.054 63.170 63.200 0.040 0.000 1.717 6 S HN -0.449 7.884 8.310 0.039 0.000 0.552 7 A N 4.010 126.864 122.820 0.056 0.000 1.855 7 A HA -0.173 4.194 4.320 0.078 0.000 0.215 7 A C 1.842 179.461 177.584 0.058 0.000 1.191 7 A CA 2.862 54.936 52.037 0.062 0.000 0.613 7 A CB -0.386 18.644 19.000 0.050 0.000 0.829 7 A HN 0.229 8.405 8.150 0.044 0.000 0.442 8 G N -1.393 107.435 108.800 0.047 0.000 2.440 8 G HA2 -0.353 3.629 3.960 0.036 0.000 0.218 8 G HA3 -0.353 3.629 3.960 0.036 0.000 0.218 8 G C 0.605 175.541 174.900 0.059 0.000 1.154 8 G CA 1.604 46.729 45.100 0.042 0.000 0.767 8 G HN 0.463 8.778 8.290 0.041 0.000 0.552 9 A N 2.289 125.154 122.820 0.075 0.000 1.902 9 A HA -0.086 4.292 4.320 0.097 0.000 0.217 9 A C 2.033 179.746 177.584 0.215 0.000 1.181 9 A CA 2.581 54.684 52.037 0.111 0.000 0.623 9 A CB -0.615 18.436 19.000 0.085 0.000 0.818 9 A HN -0.002 8.186 8.150 0.064 0.000 0.443 10 L N 0.160 121.503 121.223 0.200 0.000 2.017 10 L HA -0.112 4.591 4.340 0.605 0.000 0.208 10 L C 2.003 178.855 176.870 -0.031 0.000 1.073 10 L CA 2.799 57.774 54.840 0.225 0.000 0.745 10 L CB -0.072 42.070 42.059 0.138 0.000 0.894 10 L HN -0.258 8.053 8.230 0.136 0.000 0.432 11 L N -1.259 119.964 121.223 -0.000 0.000 2.017 11 L HA -0.430 3.868 4.340 -0.070 0.000 0.208 11 L C 1.669 178.508 176.870 -0.052 0.000 1.073 11 L CA 3.104 57.922 54.840 -0.038 0.000 0.745 11 L CB -1.145 40.915 42.059 0.002 0.000 0.894 11 L HN 0.370 8.517 8.230 0.043 0.108 0.432 12 A N -1.609 121.215 122.820 0.005 0.000 1.858 12 A HA -0.390 3.936 4.320 0.011 0.000 0.216 12 A C 1.684 179.286 177.584 0.030 0.000 1.190 12 A CA 3.401 55.453 52.037 0.026 0.000 0.617 12 A CB -0.918 18.116 19.000 0.057 0.000 0.827 12 A HN 0.567 8.628 8.150 0.036 0.110 0.443 13 H N -1.747 117.337 119.070 0.024 0.000 2.462 13 H HA -0.179 4.391 4.556 0.024 0.000 0.292 13 H C 2.001 177.348 175.328 0.033 0.000 1.049 13 H CA 2.380 58.444 56.048 0.026 0.000 1.334 13 H CB -0.389 29.388 29.762 0.025 0.000 1.404 13 H HN 0.012 8.387 8.280 0.157 0.000 0.544 14 A N -0.776 121.678 122.820 -0.610 0.000 1.897 14 A HA -0.250 3.852 4.320 -0.364 0.000 0.215 14 A C 1.471 178.978 177.584 -0.129 0.000 1.181 14 A CA 2.906 54.702 52.037 -0.402 0.000 0.620 14 A CB -0.804 17.969 19.000 -0.378 0.000 0.821 14 A HN 0.069 7.823 8.150 -0.625 0.021 0.443 15 A N -1.486 121.278 122.820 -0.094 0.000 1.897 15 A HA -0.346 4.055 4.320 -0.027 -0.097 0.215 15 A C 1.870 179.451 177.584 -0.006 0.000 1.181 15 A CA 2.728 54.745 52.037 -0.035 0.000 0.620 15 A CB -0.667 18.317 19.000 -0.027 0.000 0.821 15 A HN 0.044 8.122 8.150 -0.119 0.000 0.443 16 S N -1.766 113.936 115.700 0.005 0.000 2.368 16 S HA -0.236 4.247 4.470 0.022 0.000 0.224 16 S C 1.681 176.304 174.600 0.040 0.000 1.029 16 S CA 2.645 60.862 58.200 0.029 0.000 0.988 16 S CB -0.054 63.175 63.200 0.048 0.000 0.838 16 S HN -0.163 8.144 8.310 -0.005 0.000 0.462 17 L N -1.950 119.304 121.223 0.052 0.000 2.217 17 L HA -0.090 4.288 4.340 0.064 0.000 0.211 17 L C 0.648 177.554 176.870 0.060 0.000 1.107 17 L CA 0.770 55.650 54.840 0.067 0.000 0.783 17 L CB 0.731 42.851 42.059 0.101 0.000 0.919 17 L HN -0.514 7.744 8.230 0.046 0.000 0.442 18 G N -1.743 107.086 108.800 0.048 0.000 2.248 18 G HA2 -0.294 3.762 3.960 0.042 0.000 0.252 18 G HA3 -0.294 3.703 3.960 0.062 0.000 0.252 18 G C -0.548 174.414 174.900 0.103 0.000 1.085 18 G CA -0.173 44.963 45.100 0.060 0.000 0.845 18 G HN -0.549 7.621 8.290 0.029 0.137 0.494 19 V N 0.211 120.182 119.914 0.095 0.000 2.339 19 V HA 0.024 4.552 4.120 0.243 -0.262 0.261 19 V C -0.801 175.364 176.094 0.120 0.000 1.058 19 V CA -0.434 61.962 62.300 0.160 0.000 0.897 19 V CB 0.016 31.928 31.823 0.148 0.000 1.052 19 V HN 0.080 8.299 8.190 0.048 0.000 0.480 20 R N 7.777 128.401 120.500 0.205 0.000 2.437 20 R HA 0.303 4.718 4.340 0.126 0.000 0.310 20 R C -1.912 174.525 176.300 0.228 0.000 0.955 20 R CA -1.596 54.654 56.100 0.250 0.000 0.851 20 R CB 2.341 32.846 30.300 0.342 0.000 1.161 20 R HN -0.042 8.405 8.270 0.295 0.000 0.446 21 L N 2.899 124.149 121.223 0.044 0.000 2.376 21 L HA 0.773 5.029 4.340 -0.480 -0.204 0.275 21 L C -0.698 176.208 176.870 0.059 0.000 0.987 21 L CA -0.755 53.937 54.840 -0.247 0.000 0.828 21 L CB 2.491 44.198 42.059 -0.585 0.000 1.249 21 L HN 0.258 8.517 8.230 0.048 0.000 0.409 22 W N 2.150 123.368 121.300 -0.137 0.000 3.032 22 W HA 0.448 5.053 4.660 -0.093 0.000 0.335 22 W C -2.378 174.104 176.519 -0.063 0.000 1.154 22 W CA -2.115 55.179 57.345 -0.086 0.000 1.204 22 W CB 2.145 31.571 29.460 -0.057 0.000 1.416 22 W HN 0.596 8.338 8.180 -0.730 0.000 0.521 23 V N 2.904 122.860 119.914 0.069 0.000 2.406 23 V HA 0.001 4.056 4.120 -0.108 0.000 0.272 23 V C -1.348 174.797 176.094 0.084 0.000 1.043 23 V CA -0.708 61.589 62.300 -0.005 0.000 0.915 23 V CB 1.315 33.135 31.823 -0.004 0.000 0.988 23 V HN 0.399 8.670 8.190 0.135 0.000 0.466 24 E N 9.712 129.935 120.200 0.039 0.000 2.207 24 E HA 0.277 4.708 4.350 0.136 0.000 0.250 24 E C -0.232 176.394 176.600 0.044 0.000 0.890 24 E CA -2.121 54.338 56.400 0.098 0.000 0.749 24 E CB 0.789 30.582 29.700 0.156 0.000 1.193 24 E HN 0.519 8.738 8.360 -0.048 0.112 0.423 25 G N 7.904 116.728 108.800 0.041 0.000 2.846 25 G HA2 -0.470 3.504 3.960 0.024 0.000 0.317 25 G HA3 -0.470 3.504 3.960 0.024 0.000 0.317 25 G C 0.078 174.984 174.900 0.010 0.000 1.210 25 G CA 1.965 47.079 45.100 0.024 0.000 0.972 25 G HN 0.371 8.692 8.290 0.052 0.000 0.567 26 E N 4.034 124.235 120.200 0.002 0.000 2.389 26 E HA 0.007 4.354 4.350 -0.005 0.000 0.199 26 E C -0.084 176.504 176.600 -0.020 0.000 0.978 26 E CA -0.281 56.115 56.400 -0.007 0.000 0.912 26 E CB 0.911 30.608 29.700 -0.005 0.000 0.907 26 E HN 0.367 8.730 8.360 0.005 0.000 0.494 27 R N -0.090 120.392 120.500 -0.029 0.000 2.599 27 R HA 0.301 4.611 4.340 -0.050 0.000 0.295 27 R C -2.103 174.135 176.300 -0.102 0.000 0.963 27 R CA -1.547 54.520 56.100 -0.055 0.000 0.883 27 R CB 2.086 32.356 30.300 -0.050 0.000 1.171 27 R HN -0.514 7.745 8.270 -0.019 0.000 0.450 28 L N 5.244 126.389 121.223 -0.131 0.000 2.319 28 L HA 0.267 4.608 4.340 -0.252 -0.152 0.280 28 L C -0.417 176.246 176.870 -0.344 0.000 1.099 28 L CA 0.235 54.937 54.840 -0.230 0.000 0.828 28 L CB 1.202 43.151 42.059 -0.183 0.000 1.150 28 L HN 0.512 8.684 8.230 -0.098 0.000 0.442 29 R N 5.565 125.652 120.500 -0.688 0.000 2.368 29 R HA 0.306 4.371 4.340 -0.458 0.000 0.302 29 R C -1.960 173.717 176.300 -1.038 0.000 1.002 29 R CA -1.453 54.120 56.100 -0.880 0.000 0.929 29 R CB 1.739 31.336 30.300 -1.172 0.000 1.073 29 R HN 0.900 8.554 8.270 -0.853 0.104 0.464 30 F N 2.950 122.515 119.950 -0.642 0.000 2.482 30 F HA 0.581 4.995 4.527 -0.408 -0.132 0.331 30 F C -0.811 174.869 175.800 -0.200 0.000 1.115 30 F CA -2.056 55.712 58.000 -0.386 0.000 0.955 30 F CB 3.442 42.319 39.000 -0.205 0.000 1.136 30 F HN 0.313 8.480 8.300 -0.222 0.000 0.452 31 Q N 7.212 127.276 119.800 0.441 0.000 2.394 31 Q HA 0.342 4.855 4.340 0.289 0.000 0.259 31 Q C -2.439 173.790 176.000 0.382 0.000 1.021 31 Q CA -1.696 54.348 55.803 0.402 0.000 0.805 31 Q CB 1.833 30.863 28.738 0.486 0.000 1.226 31 Q HN 0.918 9.316 8.270 0.384 0.102 0.476 32 A N 6.806 129.737 122.820 0.185 0.000 2.446 32 A HA 0.390 4.803 4.320 0.156 0.000 0.282 32 A C -2.684 174.911 177.584 0.019 0.000 1.102 32 A CA -2.332 49.751 52.037 0.078 0.000 0.737 32 A CB 1.087 19.991 19.000 -0.160 0.000 1.212 32 A HN 0.135 8.356 8.150 0.119 0.000 0.434 33 P HA 0.177 4.612 4.420 0.026 0.000 0.267 33 P C -1.869 175.431 177.300 -0.000 0.000 1.200 33 P CA -1.382 61.733 63.100 0.026 0.000 0.772 33 P CB -0.436 31.287 31.700 0.039 0.000 0.855 34 P HA -0.161 4.240 4.420 -0.031 0.000 0.266 34 P C 0.296 177.591 177.300 -0.009 0.000 1.215 34 P CA 0.726 63.817 63.100 -0.016 0.000 0.763 34 P CB -0.452 31.241 31.700 -0.011 0.000 0.806 35 G N 4.219 113.010 108.800 -0.016 0.000 2.313 35 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.215 35 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.215 35 G C 0.640 175.539 174.900 -0.000 0.000 1.023 35 G CA 0.016 45.112 45.100 -0.008 0.000 0.626 35 G HN 0.337 8.610 8.290 -0.029 0.000 0.503 36 V N -1.934 117.985 119.914 0.009 0.000 2.951 36 V HA -0.095 4.045 4.120 0.033 0.000 0.255 36 V C 0.450 176.561 176.094 0.028 0.000 1.088 36 V CA 1.549 63.868 62.300 0.032 0.000 1.109 36 V CB 0.112 31.970 31.823 0.058 0.000 0.724 36 V HN -0.805 7.313 8.190 0.007 0.076 0.471 37 M N 0.482 120.075 119.600 -0.012 0.000 2.654 37 M HA 0.078 4.556 4.480 -0.003 0.000 0.217 37 M C -0.928 175.350 176.300 -0.037 0.000 1.183 37 M CA -2.058 53.215 55.300 -0.046 0.000 0.991 37 M CB -1.732 30.772 32.600 -0.160 0.000 1.749 37 M HN -0.413 7.820 8.290 -0.025 0.042 0.475 38 T N -0.257 114.290 114.554 -0.011 0.000 2.946 38 T HA -0.019 4.319 4.350 -0.020 0.000 0.312 38 T C -0.629 174.072 174.700 0.001 0.000 1.066 38 T CA -0.991 61.104 62.100 -0.009 0.000 1.138 38 T CB -0.260 68.607 68.868 -0.002 0.000 1.014 38 T HN -0.773 7.339 8.240 0.000 0.129 0.544 39 P HA -0.296 4.127 4.420 0.005 0.000 0.217 39 P C 1.543 178.853 177.300 0.017 0.000 1.148 39 P CA 2.728 65.830 63.100 0.004 0.000 0.834 39 P CB 0.156 31.855 31.700 -0.002 0.000 0.783 40 E N -2.870 117.337 120.200 0.013 0.000 2.152 40 E HA -0.191 4.169 4.350 0.016 0.000 0.192 40 E C 2.101 178.719 176.600 0.029 0.000 0.983 40 E CA 2.362 58.771 56.400 0.015 0.000 0.818 40 E CB -0.399 29.303 29.700 0.004 0.000 0.758 40 E HN 0.328 8.665 8.360 0.007 0.027 0.467 41 L N 0.071 121.317 121.223 0.038 0.000 2.056 41 L HA -0.349 4.029 4.340 0.063 0.000 0.207 41 L C 1.587 178.523 176.870 0.110 0.000 1.078 41 L CA 2.957 57.843 54.840 0.077 0.000 0.749 41 L CB -0.044 42.072 42.059 0.095 0.000 0.901 41 L HN -0.238 7.908 8.230 0.029 0.102 0.433 42 Q N -0.525 119.330 119.800 0.091 0.000 2.135 42 Q HA -0.411 4.018 4.340 0.148 0.000 0.204 42 Q C 2.212 178.262 176.000 0.082 0.000 0.981 42 Q CA 2.730 58.597 55.803 0.107 0.000 0.856 42 Q CB -0.711 28.081 28.738 0.090 0.000 0.902 42 Q HN -0.221 8.089 8.270 0.066 0.000 0.425 43 S N -1.637 114.100 115.700 0.060 0.000 2.423 43 S HA -0.249 4.247 4.470 0.043 0.000 0.231 43 S C 2.224 176.858 174.600 0.056 0.000 1.014 43 S CA 2.430 60.659 58.200 0.047 0.000 0.965 43 S CB -0.377 62.843 63.200 0.033 0.000 0.785 43 S HN -0.494 7.745 8.310 0.053 0.103 0.495 44 R N 0.457 121.001 120.500 0.074 0.000 2.090 44 R HA -0.248 4.137 4.340 0.075 0.000 0.228 44 R C 2.685 179.062 176.300 0.128 0.000 1.110 44 R CA 1.716 57.877 56.100 0.101 0.000 0.973 44 R CB -0.399 29.968 30.300 0.111 0.000 0.869 44 R HN -0.424 7.746 8.270 0.075 0.144 0.440 45 L N -3.579 117.717 121.223 0.122 0.000 2.079 45 L HA -0.360 4.016 4.340 0.061 0.000 0.210 45 L C 1.222 178.108 176.870 0.027 0.000 1.081 45 L CA 2.164 57.046 54.840 0.070 0.000 0.752 45 L CB 0.084 42.184 42.059 0.067 0.000 0.896 45 L HN 0.144 8.380 8.230 0.132 0.073 0.433 46 G N -3.268 105.553 108.800 0.035 0.000 2.284 46 G HA2 -0.388 3.664 3.960 0.028 0.000 0.247 46 G HA3 -0.388 3.581 3.960 0.015 0.000 0.247 46 G C 0.252 175.148 174.900 -0.007 0.000 1.012 46 G CA 0.432 45.542 45.100 0.017 0.000 0.618 46 G HN -0.307 7.933 8.290 0.053 0.081 0.521 47 G N -0.304 108.479 108.800 -0.028 0.000 2.221 47 G HA2 -0.450 3.470 3.960 -0.067 0.000 0.265 47 G HA3 -0.450 3.496 3.960 -0.024 0.000 0.265 47 G C -0.944 173.906 174.900 -0.084 0.000 1.041 47 G CA -0.001 45.070 45.100 -0.050 0.000 0.807 47 G HN 0.197 8.350 8.290 -0.025 0.122 0.502 48 A N -0.321 122.413 122.820 -0.143 0.000 2.306 48 A HA 0.358 4.600 4.320 -0.129 0.000 0.330 48 A C 0.154 177.547 177.584 -0.318 0.000 1.146 48 A CA -1.817 50.085 52.037 -0.226 0.000 0.827 48 A CB 1.854 20.674 19.000 -0.300 0.000 1.178 48 A HN -0.843 7.205 8.150 -0.146 0.015 0.490 49 R N 1.605 121.955 120.500 -0.250 0.000 2.062 49 R HA -0.343 3.921 4.340 -0.126 0.000 0.231 49 R C 1.097 177.291 176.300 -0.177 0.000 1.136 49 R CA 3.273 59.281 56.100 -0.152 0.000 0.948 49 R CB -0.899 29.380 30.300 -0.036 0.000 0.845 49 R HN 0.706 8.876 8.270 -0.166 0.000 0.430 50 H N -1.558 117.507 119.070 -0.009 0.000 2.319 50 H HA -0.256 4.296 4.556 -0.007 0.000 0.299 50 H C 2.231 177.553 175.328 -0.010 0.000 1.092 50 H CA 2.990 59.034 56.048 -0.007 0.000 1.302 50 H CB -1.229 28.531 29.762 -0.004 0.000 1.373 50 H HN 0.149 8.161 8.280 -0.448 0.000 0.497 51 E N 0.356 120.438 120.200 -0.196 0.000 2.107 51 E HA -0.285 4.090 4.350 0.042 0.000 0.191 51 E C 1.517 178.068 176.600 -0.083 0.000 0.982 51 E CA 1.918 58.282 56.400 -0.060 0.000 0.809 51 E CB -1.214 28.444 29.700 -0.071 0.000 0.756 51 E HN -0.101 7.803 8.360 -0.760 0.000 0.459 52 L N -0.013 121.128 121.223 -0.135 0.000 2.083 52 L HA -0.336 3.947 4.340 -0.095 0.000 0.209 52 L C 2.458 179.297 176.870 -0.051 0.000 1.083 52 L CA 2.670 57.449 54.840 -0.102 0.000 0.752 52 L CB -0.259 41.721 42.059 -0.132 0.000 0.899 52 L HN -0.985 7.115 8.230 -0.216 0.000 0.433 53 I N -1.327 119.220 120.570 -0.038 0.000 2.208 53 I HA -0.610 3.560 4.170 -0.000 0.000 0.245 53 I C 1.966 178.080 176.117 -0.004 0.000 1.097 53 I CA 4.291 65.587 61.300 -0.007 0.000 1.363 53 I CB -0.494 37.511 38.000 0.009 0.000 1.051 53 I HN 0.461 8.637 8.210 -0.057 0.000 0.413 54 A N -0.851 121.966 122.820 -0.004 0.000 2.015 54 A HA -0.213 4.105 4.320 -0.002 0.000 0.219 54 A C 1.933 179.507 177.584 -0.016 0.000 1.163 54 A CA 3.200 55.235 52.037 -0.004 0.000 0.646 54 A CB -0.788 18.216 19.000 0.007 0.000 0.806 54 A HN -0.488 7.570 8.150 -0.003 0.090 0.448 55 L N -2.725 118.484 121.223 -0.023 0.000 2.156 55 L HA -0.216 4.107 4.340 -0.027 0.000 0.208 55 L C 2.015 178.879 176.870 -0.011 0.000 1.095 55 L CA 2.461 57.288 54.840 -0.022 0.000 0.770 55 L CB -0.928 41.112 42.059 -0.032 0.000 0.914 55 L HN -0.815 7.227 8.230 -0.028 0.171 0.439 56 L N -1.829 119.392 121.223 -0.004 0.000 2.131 56 L HA -0.245 4.064 4.340 -0.050 0.000 0.206 56 L C 2.373 179.209 176.870 -0.056 0.000 1.087 56 L CA 1.742 56.565 54.840 -0.029 0.000 0.767 56 L CB -1.648 40.411 42.059 0.001 0.000 0.917 56 L HN -0.319 7.912 8.230 0.001 0.000 0.441 57 R N -1.653 118.827 120.500 -0.034 0.000 2.170 57 R HA -0.357 3.960 4.340 -0.038 0.000 0.242 57 R C 2.255 178.531 176.300 -0.040 0.000 1.145 57 R CA 2.158 58.237 56.100 -0.034 0.000 0.984 57 R CB -0.522 29.767 30.300 -0.019 0.000 0.869 57 R HN -0.175 8.016 8.270 -0.021 0.067 0.455 58 Q N -2.685 117.091 119.800 -0.040 0.000 2.079 58 Q HA -0.162 4.158 4.340 -0.033 0.000 0.200 58 Q C 0.970 176.935 176.000 -0.059 0.000 0.974 58 Q CA 2.513 58.291 55.803 -0.041 0.000 0.840 58 Q CB -0.219 28.499 28.738 -0.033 0.000 0.898 58 Q HN -0.402 7.721 8.270 -0.036 0.125 0.430 59 L N -2.380 118.790 121.223 -0.088 0.000 2.509 59 L HA 0.031 4.310 4.340 -0.101 0.000 0.222 59 L C 0.855 177.649 176.870 -0.126 0.000 1.123 59 L CA -0.081 54.684 54.840 -0.125 0.000 0.856 59 L CB 0.295 42.229 42.059 -0.209 0.000 0.985 59 L HN -0.464 7.606 8.230 -0.090 0.106 0.456 60 Q N -0.083 119.654 119.800 -0.104 0.000 2.292 60 Q HA -0.111 4.158 4.340 -0.118 0.000 0.290 60 Q C -1.466 174.487 176.000 -0.078 0.000 1.161 60 Q CA 0.175 55.922 55.803 -0.094 0.000 0.974 60 Q CB -0.261 28.437 28.738 -0.066 0.000 1.136 60 Q HN -0.605 7.452 8.270 -0.088 0.160 0.398 61 P HA 0.212 4.598 4.420 -0.057 0.000 0.275 61 P C 0.999 178.267 177.300 -0.054 0.000 1.310 61 P CA 0.037 63.097 63.100 -0.067 0.000 0.904 61 P CB 0.702 32.355 31.700 -0.077 0.000 1.381 62 S N 0.504 116.171 115.700 -0.054 0.000 2.399 62 S HA -0.224 4.221 4.470 -0.041 0.000 0.231 62 S C -0.137 174.444 174.600 -0.031 0.000 1.022 62 S CA 1.484 59.659 58.200 -0.042 0.000 0.983 62 S CB -0.640 62.536 63.200 -0.040 0.000 0.803 62 S HN 0.171 8.370 8.310 -0.062 0.074 0.480 63 S N -1.142 114.540 115.700 -0.030 0.000 3.706 63 S HA -0.287 4.168 4.470 -0.023 0.000 0.363 63 S C -0.477 174.111 174.600 -0.019 0.000 0.999 63 S CA 0.778 58.964 58.200 -0.024 0.000 1.143 63 S CB -1.168 62.018 63.200 -0.022 0.000 0.902 63 S HN 0.164 8.432 8.310 -0.035 0.021 0.476 64 Q N 0.518 120.306 119.800 -0.019 0.000 2.404 64 Q HA -0.123 4.208 4.340 -0.014 0.000 0.272 64 Q C 1.016 177.008 176.000 -0.012 0.000 0.939 64 Q CA -0.665 55.129 55.803 -0.015 0.000 0.945 64 Q CB -2.105 26.625 28.738 -0.015 0.000 1.195 64 Q HN 0.351 8.608 8.270 -0.022 0.000 0.415 65 G N 0.372 109.165 108.800 -0.012 0.000 4.655 65 G HA2 -0.365 3.589 3.960 -0.010 0.000 0.220 65 G HA3 -0.365 3.590 3.960 -0.009 0.000 0.220 65 G C 0.534 175.428 174.900 -0.010 0.000 1.403 65 G CA 0.608 45.702 45.100 -0.010 0.000 0.931 65 G HN 0.114 8.278 8.290 -0.014 0.118 0.654 66 G N 3.521 112.315 108.800 -0.010 0.000 3.471 66 G HA2 0.035 3.989 3.960 -0.009 0.000 0.254 66 G HA3 0.035 3.989 3.960 -0.009 0.000 0.254 66 G C -1.216 173.677 174.900 -0.012 0.000 1.199 66 G CA -0.568 44.526 45.100 -0.010 0.000 1.683 66 G HN -0.173 8.052 8.290 -0.010 0.059 0.625 67 S N 2.126 117.817 115.700 -0.014 0.000 2.420 67 S HA 0.056 4.515 4.470 -0.019 0.000 0.313 67 S C -0.242 174.349 174.600 -0.016 0.000 1.079 67 S CA -0.167 58.022 58.200 -0.018 0.000 1.104 67 S CB -0.001 63.186 63.200 -0.022 0.000 0.969 67 S HN -0.300 7.897 8.310 -0.014 0.105 0.471 68 L N 3.685 124.898 121.223 -0.016 0.000 1.535 68 L HA -0.222 4.110 4.340 -0.013 0.000 0.352 68 L C -0.511 176.353 176.870 -0.010 0.000 1.047 68 L CA 0.506 55.338 54.840 -0.013 0.000 1.223 68 L CB -1.334 40.716 42.059 -0.015 0.000 0.517 68 L HN 0.505 8.725 8.230 -0.017 0.000 0.233 69 L N 0.177 121.395 121.223 -0.009 0.000 2.349 69 L HA 0.080 4.416 4.340 -0.007 0.000 0.200 69 L C 0.204 177.070 176.870 -0.007 0.000 1.064 69 L CA 1.132 55.968 54.840 -0.007 0.000 0.821 69 L CB -0.136 41.920 42.059 -0.005 0.000 1.027 69 L HN 0.037 8.262 8.230 -0.009 0.000 0.476 70 A N -0.341 122.475 122.820 -0.007 0.000 2.237 70 A HA -0.092 4.224 4.320 -0.006 0.000 0.281 70 A C -1.236 176.345 177.584 -0.005 0.000 1.414 70 A CA 0.047 52.081 52.037 -0.006 0.000 0.733 70 A CB -1.635 17.361 19.000 -0.007 0.000 1.168 70 A HN -0.010 8.136 8.150 -0.007 0.000 0.347 71 P HA -0.003 4.415 4.420 -0.003 0.000 0.226 71 P C 1.441 178.739 177.300 -0.003 0.000 1.161 71 P CA 0.001 63.099 63.100 -0.003 0.000 0.804 71 P CB 0.617 32.315 31.700 -0.003 0.000 0.829 72 V N -3.332 116.580 119.914 -0.003 0.000 0.595 72 V HA -0.401 3.717 4.120 -0.003 0.000 0.063 72 V C -0.806 175.286 176.094 -0.002 0.000 2.679 72 V CA 0.874 63.172 62.300 -0.003 0.000 3.697 72 V CB -0.298 31.523 31.823 -0.003 0.000 1.169 72 V HN 0.090 8.246 8.190 -0.004 0.032 1.121 73 A N -0.165 122.654 122.820 -0.002 0.000 3.063 73 A HA 0.025 4.344 4.320 -0.001 0.000 0.263 73 A C -0.663 176.921 177.584 -0.001 0.000 1.736 73 A CA 0.256 52.293 52.037 -0.001 0.000 1.408 73 A CB -1.335 17.664 19.000 -0.001 0.000 1.108 73 A HN -0.201 7.805 8.150 -0.002 0.143 0.621 74 R N 1.191 121.691 120.500 -0.001 0.000 2.127 74 R HA -0.146 4.193 4.340 -0.001 0.000 0.217 74 R C 0.371 176.671 176.300 -0.000 0.000 1.074 74 R CA 1.000 57.100 56.100 -0.001 0.000 0.991 74 R CB 0.580 30.879 30.300 -0.001 0.000 0.895 74 R HN 0.056 8.269 8.270 -0.001 0.056 0.450 75 N N -4.188 114.512 118.700 -0.000 0.000 2.989 75 N HA 0.275 5.124 4.740 0.000 -0.109 0.338 75 N C -0.436 175.074 175.510 -0.000 0.000 1.369 75 N CA -0.872 52.178 53.050 0.000 0.000 0.794 75 N CB 2.158 40.645 38.487 -0.000 0.000 1.359 75 N HN -0.525 7.855 8.380 -0.001 0.000 0.609 76 G N -3.329 105.471 108.800 0.000 0.000 2.425 76 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.177 76 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.177 76 G C -0.497 174.404 174.900 0.000 0.000 0.999 76 G CA 0.348 45.448 45.100 -0.000 0.000 0.723 76 G HN 0.091 8.381 8.290 0.000 0.000 0.491 77 R N -2.213 118.288 120.500 0.000 0.000 2.149 77 R HA 0.060 4.401 4.340 0.001 0.000 0.071 77 R C -1.058 175.242 176.300 0.001 0.000 0.837 77 R CA 0.691 56.792 56.100 0.001 0.000 2.893 77 R CB 0.542 30.842 30.300 0.001 0.000 1.270 77 R HN -0.015 8.256 8.270 0.001 0.000 0.526 78 L N 0.000 121.224 121.223 0.001 0.000 2.949 78 L HA 0.000 4.341 4.340 0.001 0.000 0.249 78 L CA 0.000 54.841 54.840 0.001 0.000 0.813 78 L CB 0.000 42.060 42.059 0.002 0.000 0.961 78 L HN 0.000 8.231 8.230 0.001 0.000 0.502