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 2dw3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADKTIFNDHL NTNPKTNLRL WVAFQMMKGA GWAGGVFFGT LLLIGFFRVV DATA SEQUENCE GRMLPIQENQ APAPNITGAL EHHHHHH 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 A HA 0.000 4.203 4.320 -0.194 0.000 0.000 1 A C 0.000 177.280 177.584 -0.507 0.000 0.000 1 A CA 0.000 51.831 52.037 -0.344 0.000 0.000 1 A CB 0.000 18.712 19.000 -0.480 0.000 0.000 2 D N 2.451 122.642 120.400 -0.348 0.000 2.334 2 D HA -0.049 4.375 4.640 -0.359 0.000 0.095 2 D C 0.076 176.364 176.300 -0.021 0.000 1.492 2 D CA 1.043 54.905 54.000 -0.230 0.000 1.287 2 D CB 0.737 41.460 40.800 -0.127 0.000 2.525 2 D HN 0.158 8.414 8.370 -0.189 0.000 0.221 3 K N -1.070 119.340 120.400 0.016 0.000 2.202 3 K HA 0.126 4.499 4.320 0.087 0.000 0.201 3 K C -0.160 176.501 176.600 0.100 0.000 1.051 3 K CA 1.298 57.624 56.287 0.065 0.000 0.977 3 K CB 0.544 33.065 32.500 0.034 0.000 0.792 3 K HN -0.160 8.080 8.250 -0.016 0.000 0.469 4 T N 3.829 118.436 114.554 0.088 0.000 2.784 4 T HA -0.124 4.273 4.350 0.079 0.000 0.291 4 T C -0.019 174.792 174.700 0.185 0.000 0.942 4 T CA 1.238 63.400 62.100 0.102 0.000 1.161 4 T CB -0.373 68.537 68.868 0.071 0.000 0.885 4 T HN -0.318 7.953 8.240 0.052 0.000 0.534 5 I N 3.560 124.210 120.570 0.133 0.000 6.945 5 I HA -0.371 3.825 4.170 0.045 0.000 0.126 5 I C -1.497 174.704 176.117 0.139 0.000 1.748 5 I CA 1.006 62.366 61.300 0.100 0.000 2.254 5 I CB -2.986 35.056 38.000 0.070 0.000 3.408 5 I HN 0.762 9.027 8.210 0.091 0.000 0.230 6 F N 0.457 120.408 119.950 0.002 0.000 1.819 6 F HA -0.135 4.390 4.527 -0.003 0.000 0.232 6 F C 0.625 176.427 175.800 0.004 0.000 1.257 6 F CA 1.004 59.004 58.000 0.001 0.000 1.283 6 F CB 1.324 40.326 39.000 0.003 0.000 1.979 6 F HN -0.621 7.791 8.300 0.186 0.000 0.161 7 N N -1.247 117.606 118.700 0.255 0.000 3.773 7 N HA -0.404 4.413 4.740 0.128 0.000 0.227 7 N C -0.736 174.875 175.510 0.168 0.000 0.182 7 N CA 2.834 55.975 53.050 0.151 0.000 3.385 7 N CB -0.114 38.425 38.487 0.088 0.000 1.230 7 N HN -0.132 8.422 8.380 0.291 0.000 0.280 8 D N -0.390 120.092 120.400 0.136 0.000 10.877 8 D HA -0.218 4.437 4.640 0.024 0.000 0.348 8 D C -1.374 175.003 176.300 0.128 0.000 3.124 8 D CA 1.891 55.945 54.000 0.089 0.000 2.670 8 D CB 0.408 41.287 40.800 0.131 0.000 1.183 8 D HN -0.332 8.060 8.370 0.096 0.036 0.937 9 H N -0.865 118.230 119.070 0.042 0.000 4.850 9 H HA -0.242 4.326 4.556 0.021 0.000 0.264 9 H C -0.765 174.572 175.328 0.016 0.000 0.536 9 H CA 0.280 56.343 56.048 0.025 0.000 0.699 9 H CB -0.278 29.497 29.762 0.022 0.000 0.876 9 H HN 0.127 8.332 8.280 -0.124 0.000 0.309 10 L N 0.277 121.602 121.223 0.170 0.000 2.156 10 L HA -0.077 4.301 4.340 0.064 0.000 0.208 10 L C -0.241 176.665 176.870 0.062 0.000 1.095 10 L CA 0.962 55.852 54.840 0.083 0.000 0.770 10 L CB 0.224 42.317 42.059 0.058 0.000 0.914 10 L HN 0.333 8.695 8.230 0.220 0.000 0.439 11 N N -5.008 113.728 118.700 0.061 0.000 2.747 11 N HA -0.254 4.478 4.740 -0.014 0.000 0.249 11 N C -0.389 175.119 175.510 -0.004 0.000 1.107 11 N CA 0.765 53.824 53.050 0.016 0.000 0.707 11 N CB -0.341 38.164 38.487 0.029 0.000 1.054 11 N HN 0.086 8.499 8.380 0.090 0.021 0.555 12 T N -6.074 108.476 114.554 -0.008 0.000 13.132 12 T HA -0.554 3.781 4.350 -0.024 0.000 0.419 12 T C -0.259 174.432 174.700 -0.015 0.000 1.442 12 T CA 2.484 64.571 62.100 -0.021 0.000 2.366 12 T CB -1.246 67.601 68.868 -0.035 0.000 2.813 12 T HN -0.041 8.179 8.240 0.002 0.021 0.650 13 N N 1.547 120.240 118.700 -0.011 0.000 2.467 13 N HA -0.234 4.503 4.740 -0.005 0.000 0.294 13 N C -1.446 174.055 175.510 -0.014 0.000 1.361 13 N CA 0.214 53.260 53.050 -0.007 0.000 0.665 13 N CB -0.228 38.261 38.487 0.005 0.000 0.939 13 N HN 0.132 8.446 8.380 -0.012 0.059 0.520 14 P HA -0.347 4.047 4.420 -0.043 0.000 0.216 14 P C 0.850 178.143 177.300 -0.013 0.000 1.153 14 P CA 2.542 65.626 63.100 -0.028 0.000 0.858 14 P CB 0.168 31.851 31.700 -0.028 0.000 0.789 15 K N -3.184 117.214 120.400 -0.002 0.000 2.063 15 K HA -0.336 3.991 4.320 0.012 0.000 0.208 15 K C 1.955 178.566 176.600 0.017 0.000 1.048 15 K CA 3.635 59.928 56.287 0.009 0.000 0.928 15 K CB -0.544 31.963 32.500 0.010 0.000 0.713 15 K HN 0.413 8.653 8.250 -0.004 0.008 0.442 16 T N 1.374 115.935 114.554 0.013 0.000 2.812 16 T HA -0.301 4.064 4.350 0.026 0.000 0.264 16 T C 2.056 176.770 174.700 0.023 0.000 1.042 16 T CA 4.786 66.898 62.100 0.019 0.000 1.140 16 T CB -0.446 68.430 68.868 0.013 0.000 0.870 16 T HN -0.576 7.569 8.240 0.007 0.100 0.445 17 N N 2.480 121.183 118.700 0.006 0.000 2.142 17 N HA -0.274 4.471 4.740 0.008 0.000 0.186 17 N C 2.010 177.549 175.510 0.049 0.000 1.023 17 N CA 3.558 56.608 53.050 0.000 0.000 0.852 17 N CB 0.271 38.723 38.487 -0.058 0.000 0.998 17 N HN -0.404 7.901 8.380 -0.006 0.072 0.424 18 L N 0.676 121.922 121.223 0.039 0.000 2.017 18 L HA -0.361 4.037 4.340 0.096 0.000 0.208 18 L C 1.465 178.413 176.870 0.129 0.000 1.073 18 L CA 3.915 58.803 54.840 0.081 0.000 0.745 18 L CB -0.007 42.079 42.059 0.045 0.000 0.894 18 L HN 0.702 8.831 8.230 0.014 0.110 0.432 19 R N -1.588 118.967 120.500 0.091 0.000 2.081 19 R HA -0.322 4.073 4.340 0.091 0.000 0.235 19 R C 2.711 179.083 176.300 0.120 0.000 1.131 19 R CA 3.022 59.177 56.100 0.092 0.000 0.960 19 R CB -0.645 29.694 30.300 0.065 0.000 0.856 19 R HN -0.490 7.819 8.270 0.065 0.000 0.436 20 L N 0.648 121.939 121.223 0.115 0.000 2.017 20 L HA -0.325 4.083 4.340 0.112 0.000 0.208 20 L C 1.328 178.289 176.870 0.152 0.000 1.073 20 L CA 4.674 59.573 54.840 0.098 0.000 0.745 20 L CB -0.143 41.926 42.059 0.017 0.000 0.894 20 L HN -0.108 8.178 8.230 0.094 0.000 0.432 21 W N -0.905 120.372 121.300 -0.038 0.000 2.354 21 W HA -0.434 4.201 4.660 -0.042 0.000 0.315 21 W C 2.100 178.655 176.519 0.060 0.000 1.206 21 W CA 3.284 60.623 57.345 -0.011 0.000 1.290 21 W CB 0.516 29.963 29.460 -0.021 0.000 1.152 21 W HN 0.197 8.577 8.180 0.334 0.000 0.489 22 V N -2.016 118.023 119.914 0.208 0.000 2.343 22 V HA -0.571 3.585 4.120 0.061 0.000 0.247 22 V C 2.178 178.311 176.094 0.065 0.000 1.051 22 V CA 4.183 66.543 62.300 0.101 0.000 1.036 22 V CB -1.005 30.884 31.823 0.109 0.000 0.654 22 V HN 0.140 8.497 8.190 0.280 0.000 0.451 23 A N 0.884 123.771 122.820 0.113 0.000 1.877 23 A HA -0.285 4.078 4.320 0.072 0.000 0.216 23 A C 2.110 179.770 177.584 0.127 0.000 1.186 23 A CA 3.339 55.449 52.037 0.120 0.000 0.620 23 A CB -0.889 18.211 19.000 0.167 0.000 0.822 23 A HN 0.212 8.336 8.150 0.138 0.109 0.443 24 F N -0.991 118.897 119.950 -0.104 0.000 2.102 24 F HA -0.374 4.084 4.527 -0.115 0.000 0.298 24 F C 2.095 177.769 175.800 -0.210 0.000 1.105 24 F CA 3.397 61.298 58.000 -0.164 0.000 1.239 24 F CB -0.298 38.565 39.000 -0.229 0.000 0.991 24 F HN -0.017 8.492 8.300 0.347 0.000 0.474 25 Q N -0.497 119.245 119.800 -0.097 0.000 2.050 25 Q HA -0.404 3.817 4.340 -0.198 0.000 0.202 25 Q C 2.478 178.425 176.000 -0.089 0.000 0.980 25 Q CA 3.493 59.197 55.803 -0.165 0.000 0.840 25 Q CB 0.123 28.730 28.738 -0.219 0.000 0.898 25 Q HN 0.093 8.299 8.270 -0.107 0.000 0.424 26 M N -2.092 117.477 119.600 -0.052 0.000 2.099 26 M HA -0.324 4.136 4.480 -0.034 0.000 0.262 26 M C 2.914 179.188 176.300 -0.043 0.000 1.067 26 M CA 2.547 57.826 55.300 -0.035 0.000 1.124 26 M CB -0.370 32.222 32.600 -0.012 0.000 1.353 26 M HN 0.102 8.263 8.290 -0.036 0.107 0.410 27 M N -0.122 119.440 119.600 -0.064 0.000 2.066 27 M HA -0.435 4.012 4.480 -0.055 0.000 0.259 27 M C 2.193 178.441 176.300 -0.087 0.000 1.074 27 M CA 4.278 59.526 55.300 -0.087 0.000 1.114 27 M CB -0.145 32.367 32.600 -0.148 0.000 1.306 27 M HN 0.282 8.430 8.290 -0.058 0.107 0.411 28 K N -1.244 119.067 120.400 -0.149 0.000 2.057 28 K HA -0.314 3.954 4.320 -0.087 0.000 0.207 28 K C 2.396 178.993 176.600 -0.006 0.000 1.049 28 K CA 3.591 59.806 56.287 -0.119 0.000 0.931 28 K CB -0.197 32.166 32.500 -0.228 0.000 0.714 28 K HN 0.011 8.137 8.250 -0.207 0.000 0.440 29 G N -2.652 106.127 108.800 -0.035 0.000 2.524 29 G HA2 -0.206 3.769 3.960 0.024 0.000 0.215 29 G HA3 -0.206 3.855 3.960 -0.030 -0.119 0.215 29 G C 0.771 175.688 174.900 0.029 0.000 1.239 29 G CA 1.751 46.851 45.100 -0.000 0.000 0.798 29 G HN -0.173 7.966 8.290 -0.076 0.106 0.557 30 A N 1.805 124.624 122.820 -0.002 0.000 1.877 30 A HA -0.175 4.131 4.320 -0.023 0.000 0.216 30 A C 2.236 179.830 177.584 0.017 0.000 1.186 30 A CA 2.760 54.791 52.037 -0.009 0.000 0.620 30 A CB -0.649 18.335 19.000 -0.026 0.000 0.822 30 A HN -0.177 7.855 8.150 -0.019 0.106 0.443 31 G N -2.258 106.560 108.800 0.031 0.000 2.552 31 G HA2 -0.296 3.680 3.960 0.027 0.000 0.216 31 G HA3 -0.296 3.777 3.960 0.048 -0.084 0.216 31 G C 0.985 175.947 174.900 0.104 0.000 1.240 31 G CA 1.466 46.597 45.100 0.051 0.000 0.796 31 G HN -0.140 8.062 8.290 0.013 0.096 0.568 32 W N 2.949 124.220 121.300 -0.047 0.000 2.329 32 W HA -0.424 4.225 4.660 -0.019 0.000 0.324 32 W C 1.673 178.190 176.519 -0.003 0.000 1.222 32 W CA 4.295 61.622 57.345 -0.030 0.000 1.270 32 W CB -0.053 29.376 29.460 -0.052 0.000 1.167 32 W HN -0.565 7.772 8.180 0.261 0.000 0.467 33 A N -2.584 120.378 122.820 0.236 0.000 1.834 33 A HA -0.403 3.929 4.320 0.020 0.000 0.216 33 A C 2.159 179.773 177.584 0.051 0.000 1.203 33 A CA 3.528 55.615 52.037 0.084 0.000 0.621 33 A CB -1.496 17.551 19.000 0.079 0.000 0.841 33 A HN -0.280 8.076 8.150 0.343 0.000 0.446 34 G N -1.884 106.940 108.800 0.041 0.000 2.418 34 G HA2 -0.331 3.660 3.960 0.052 0.000 0.217 34 G HA3 -0.331 3.661 3.960 -0.042 -0.058 0.217 34 G C 1.746 176.699 174.900 0.089 0.000 1.158 34 G CA 1.566 46.685 45.100 0.030 0.000 0.771 34 G HN -0.399 7.835 8.290 0.033 0.076 0.545 35 G N 1.860 110.683 108.800 0.038 0.000 2.484 35 G HA2 -0.249 3.738 3.960 0.046 0.000 0.215 35 G HA3 -0.249 3.828 3.960 -0.008 -0.122 0.215 35 G C 1.764 176.661 174.900 -0.006 0.000 1.219 35 G CA 1.849 46.961 45.100 0.019 0.000 0.791 35 G HN -0.018 8.178 8.290 0.027 0.110 0.550 36 V N 2.825 122.674 119.914 -0.108 0.000 2.261 36 V HA -0.268 3.765 4.120 -0.146 0.000 0.246 36 V C 2.514 178.612 176.094 0.007 0.000 1.047 36 V CA 2.683 64.888 62.300 -0.159 0.000 1.015 36 V CB -0.982 30.572 31.823 -0.449 0.000 0.642 36 V HN -0.042 8.045 8.190 -0.172 0.000 0.446 37 F N 0.988 120.875 119.950 -0.105 0.000 2.026 37 F HA -0.381 4.123 4.527 -0.039 0.000 0.296 37 F C 1.874 177.738 175.800 0.108 0.000 1.133 37 F CA 3.919 61.920 58.000 0.001 0.000 1.188 37 F CB -0.234 38.792 39.000 0.043 0.000 0.968 37 F HN -0.138 8.249 8.300 0.146 0.000 0.476 38 F N -1.839 118.124 119.950 0.021 0.000 2.102 38 F HA -0.279 4.161 4.527 -0.146 0.000 0.298 38 F C 2.418 178.165 175.800 -0.089 0.000 1.105 38 F CA 3.473 61.433 58.000 -0.067 0.000 1.239 38 F CB -0.432 38.566 39.000 -0.003 0.000 0.991 38 F HN -0.287 8.213 8.300 0.488 0.092 0.474 39 G N -2.289 106.568 108.800 0.094 0.000 2.511 39 G HA2 -0.392 3.559 3.960 -0.015 0.000 0.216 39 G HA3 -0.392 3.685 3.960 -0.006 -0.120 0.216 39 G C 0.998 175.855 174.900 -0.072 0.000 1.218 39 G CA 2.487 47.582 45.100 -0.008 0.000 0.788 39 G HN 0.292 8.569 8.290 0.153 0.105 0.560 40 T N 4.895 119.405 114.554 -0.073 0.000 2.622 40 T HA -0.340 3.960 4.350 -0.084 0.000 0.266 40 T C 2.074 176.706 174.700 -0.114 0.000 1.047 40 T CA 4.026 66.073 62.100 -0.089 0.000 1.159 40 T CB -0.520 68.301 68.868 -0.079 0.000 0.863 40 T HN -0.371 7.729 8.240 -0.054 0.108 0.422 41 L N 0.427 121.546 121.223 -0.174 0.000 2.051 41 L HA -0.368 3.863 4.340 -0.183 0.000 0.214 41 L C 2.134 178.895 176.870 -0.181 0.000 1.076 41 L CA 3.205 57.907 54.840 -0.231 0.000 0.758 41 L CB -0.961 40.839 42.059 -0.433 0.000 0.890 41 L HN -0.382 7.739 8.230 -0.181 0.000 0.433 42 L N -2.699 118.398 121.223 -0.210 0.000 2.027 42 L HA -0.284 3.965 4.340 -0.150 0.000 0.206 42 L C 2.937 179.773 176.870 -0.056 0.000 1.074 42 L CA 3.359 58.097 54.840 -0.170 0.000 0.745 42 L CB -0.607 41.298 42.059 -0.257 0.000 0.898 42 L HN -0.501 7.583 8.230 -0.236 0.005 0.433 43 L N -0.120 121.053 121.223 -0.084 0.000 1.961 43 L HA -0.276 4.006 4.340 -0.096 0.000 0.209 43 L C 2.054 178.929 176.870 0.007 0.000 1.075 43 L CA 3.420 58.211 54.840 -0.081 0.000 0.749 43 L CB -0.817 41.160 42.059 -0.137 0.000 0.890 43 L HN 0.049 8.213 8.230 -0.111 0.000 0.433 44 I N -5.061 115.503 120.570 -0.010 0.000 2.286 44 I HA -0.261 3.960 4.170 0.084 0.000 0.248 44 I C 1.896 178.052 176.117 0.065 0.000 1.115 44 I CA 3.622 64.945 61.300 0.039 0.000 1.392 44 I CB -1.015 36.984 38.000 -0.002 0.000 1.065 44 I HN 0.131 8.311 8.210 -0.050 0.000 0.418 45 G N 0.030 108.845 108.800 0.025 0.000 2.453 45 G HA2 -0.346 3.606 3.960 -0.014 0.000 0.215 45 G HA3 -0.346 3.769 3.960 -0.026 -0.171 0.215 45 G C 0.766 175.704 174.900 0.064 0.000 1.201 45 G CA 1.980 47.087 45.100 0.011 0.000 0.784 45 G HN -0.231 7.936 8.290 -0.012 0.116 0.545 46 F N 3.143 123.088 119.950 -0.008 0.000 2.146 46 F HA -0.264 4.257 4.527 -0.011 0.000 0.298 46 F C 1.382 177.243 175.800 0.101 0.000 1.096 46 F CA 3.135 61.151 58.000 0.026 0.000 1.275 46 F CB 0.522 39.537 39.000 0.024 0.000 1.008 46 F HN -0.487 7.845 8.300 0.233 0.108 0.480 47 F N -0.705 119.348 119.950 0.171 0.000 2.146 47 F HA -0.366 4.247 4.527 0.143 0.000 0.298 47 F C 2.188 177.979 175.800 -0.014 0.000 1.096 47 F CA 4.113 62.167 58.000 0.090 0.000 1.275 47 F CB -0.069 38.971 39.000 0.068 0.000 1.008 47 F HN 0.051 8.652 8.300 0.501 0.000 0.480 48 R N -0.891 119.680 120.500 0.118 0.000 2.092 48 R HA -0.283 4.063 4.340 0.009 0.000 0.231 48 R C 2.683 178.937 176.300 -0.075 0.000 1.119 48 R CA 3.392 59.498 56.100 0.011 0.000 0.970 48 R CB -0.051 30.260 30.300 0.019 0.000 0.864 48 R HN -0.020 8.242 8.270 0.174 0.112 0.440 49 V N 0.425 120.268 119.914 -0.118 0.000 2.283 49 V HA -0.303 3.737 4.120 -0.134 0.000 0.243 49 V C 1.049 176.999 176.094 -0.239 0.000 1.039 49 V CA 3.393 65.585 62.300 -0.181 0.000 1.016 49 V CB -0.079 31.609 31.823 -0.225 0.000 0.650 49 V HN -0.218 7.917 8.190 -0.091 0.000 0.449 50 V N -0.967 118.739 119.914 -0.347 0.000 2.379 50 V HA -0.285 3.651 4.120 -0.308 0.000 0.245 50 V C 1.910 177.851 176.094 -0.254 0.000 1.044 50 V CA 4.264 66.360 62.300 -0.341 0.000 1.036 50 V CB -0.274 31.288 31.823 -0.435 0.000 0.664 50 V HN -0.201 7.749 8.190 -0.401 0.000 0.453 51 G N -0.515 108.117 108.800 -0.280 0.000 2.434 51 G HA2 -0.238 3.550 3.960 -0.287 0.000 0.214 51 G HA3 -0.238 3.608 3.960 -0.316 -0.076 0.214 51 G C 0.639 175.440 174.900 -0.165 0.000 1.202 51 G CA 1.522 46.461 45.100 -0.268 0.000 0.788 51 G HN 0.119 8.127 8.290 -0.287 0.110 0.539 52 R N -1.430 118.992 120.500 -0.129 0.000 2.193 52 R HA -0.080 4.211 4.340 -0.081 0.000 0.213 52 R C -0.013 176.233 176.300 -0.091 0.000 1.055 52 R CA 0.137 56.183 56.100 -0.090 0.000 0.995 52 R CB 0.791 31.052 30.300 -0.065 0.000 0.893 52 R HN -0.572 7.516 8.270 -0.131 0.104 0.459 53 M N -3.367 116.165 119.600 -0.114 0.000 2.653 53 M HA -0.425 4.107 4.480 -0.129 -0.130 0.203 53 M C 0.053 176.302 176.300 -0.086 0.000 0.502 53 M CA 0.655 55.892 55.300 -0.106 0.000 0.601 53 M CB -1.924 30.622 32.600 -0.090 0.000 2.228 53 M HN -0.170 7.912 8.290 -0.138 0.124 0.711 54 L N 0.665 121.837 121.223 -0.084 0.000 1.991 54 L HA -0.156 4.151 4.340 -0.055 0.000 0.221 54 L C -1.845 174.988 176.870 -0.061 0.000 1.079 54 L CA 4.053 58.854 54.840 -0.065 0.000 0.778 54 L CB -1.621 40.400 42.059 -0.063 0.000 0.893 54 L HN -0.367 7.790 8.230 -0.095 0.016 0.437 55 P HA -0.106 4.283 4.420 -0.052 0.000 0.250 55 P C -0.569 176.699 177.300 -0.053 0.000 1.198 55 P CA 0.534 63.597 63.100 -0.062 0.000 1.118 55 P CB -1.859 29.796 31.700 -0.075 0.000 1.208 56 I N 2.750 123.294 120.570 -0.043 0.000 9.216 56 I HA -0.626 3.525 4.170 -0.031 0.000 0.126 56 I C 0.636 176.729 176.117 -0.039 0.000 1.859 56 I CA 0.404 61.682 61.300 -0.036 0.000 2.053 56 I CB -0.385 37.595 38.000 -0.034 0.000 3.960 56 I HN -0.331 7.855 8.210 -0.040 0.000 0.174 57 Q N -2.693 117.087 119.800 -0.033 0.000 2.277 57 Q HA -0.616 3.707 4.340 -0.028 0.000 0.185 57 Q C 0.974 176.953 176.000 -0.034 0.000 2.894 57 Q CA 2.533 58.316 55.803 -0.032 0.000 0.247 57 Q CB -0.819 27.898 28.738 -0.037 0.000 0.351 57 Q HN 0.434 8.687 8.270 -0.029 0.000 0.392 58 E N -3.651 116.525 120.200 -0.040 0.000 3.996 58 E HA -0.402 3.920 4.350 -0.047 0.000 0.192 58 E C -0.973 175.604 176.600 -0.039 0.000 1.191 58 E CA 2.283 58.659 56.400 -0.040 0.000 2.324 58 E CB -1.157 28.523 29.700 -0.033 0.000 1.801 58 E HN 0.221 8.524 8.360 -0.046 0.030 0.390 59 N N -1.817 116.864 118.700 -0.032 0.000 2.128 59 N HA -0.030 4.690 4.740 -0.032 0.000 0.276 59 N C -0.283 175.212 175.510 -0.025 0.000 1.008 59 N CA 0.541 53.574 53.050 -0.030 0.000 0.762 59 N CB 2.039 40.510 38.487 -0.028 0.000 1.811 59 N HN -0.164 8.168 8.380 -0.029 0.030 0.722 60 Q N -0.725 119.061 119.800 -0.023 0.000 2.751 60 Q HA 0.221 4.549 4.340 -0.020 0.000 0.391 60 Q C -2.902 173.087 176.000 -0.019 0.000 0.738 60 Q CA -0.627 55.164 55.803 -0.020 0.000 0.875 60 Q CB 2.817 31.544 28.738 -0.018 0.000 2.038 60 Q HN 0.019 8.275 8.270 -0.023 0.000 0.313 61 A N -1.697 121.112 122.820 -0.018 0.000 2.500 61 A HA 0.439 4.749 4.320 -0.018 0.000 0.291 61 A C -2.272 175.303 177.584 -0.016 0.000 1.048 61 A CA -0.391 51.636 52.037 -0.017 0.000 0.791 61 A CB 0.594 19.584 19.000 -0.017 0.000 1.309 61 A HN 0.115 8.255 8.150 -0.017 0.000 0.397 62 P HA -0.166 4.246 4.420 -0.013 0.000 0.222 62 P C -0.512 176.779 177.300 -0.014 0.000 1.142 62 P CA 0.568 63.659 63.100 -0.014 0.000 0.788 62 P CB 0.243 31.935 31.700 -0.013 0.000 0.767 63 A N -0.953 121.858 122.820 -0.015 0.000 2.498 63 A HA 0.025 4.335 4.320 -0.016 0.000 0.239 63 A C -0.781 176.793 177.584 -0.016 0.000 1.068 63 A CA -1.514 50.513 52.037 -0.016 0.000 0.766 63 A CB -0.055 18.934 19.000 -0.018 0.000 1.003 63 A HN -0.549 7.515 8.150 -0.016 0.076 0.497 64 P HA -0.357 4.054 4.420 -0.014 0.000 0.218 64 P C 0.350 177.641 177.300 -0.016 0.000 1.150 64 P CA 1.266 64.357 63.100 -0.015 0.000 0.841 64 P CB 0.168 31.859 31.700 -0.016 0.000 0.784 65 N N -5.385 113.305 118.700 -0.017 0.000 3.841 65 N HA -0.470 4.260 4.740 -0.017 0.000 0.224 65 N C 1.545 177.044 175.510 -0.018 0.000 0.190 65 N CA 2.827 55.867 53.050 -0.017 0.000 3.178 65 N CB -1.182 37.296 38.487 -0.016 0.000 1.264 65 N HN 0.029 8.360 8.380 -0.018 0.039 0.308 66 I N -4.601 115.958 120.570 -0.018 0.000 4.431 66 I HA -0.368 3.791 4.170 -0.019 0.000 0.062 66 I C -0.080 176.022 176.117 -0.024 0.000 0.596 66 I CA 2.647 63.934 61.300 -0.021 0.000 1.045 66 I CB -0.538 37.447 38.000 -0.024 0.000 0.935 66 I HN 0.478 8.647 8.210 -0.017 0.031 0.166 67 T N -0.829 113.711 114.554 -0.024 0.000 5.111 67 T HA 0.026 4.362 4.350 -0.023 0.000 0.256 67 T C -0.324 174.363 174.700 -0.020 0.000 0.925 67 T CA -0.246 61.839 62.100 -0.026 0.000 0.924 67 T CB 0.258 69.102 68.868 -0.040 0.000 0.719 67 T HN 0.071 8.202 8.240 -0.021 0.096 0.384 68 G N 1.936 110.728 108.800 -0.013 0.000 2.848 68 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.246 68 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.246 68 G C -2.106 172.793 174.900 -0.002 0.000 1.374 68 G CA 0.257 45.354 45.100 -0.005 0.000 0.982 68 G HN -0.333 7.948 8.290 -0.015 0.000 0.563 69 A N -0.596 122.232 122.820 0.014 0.000 1.920 69 A HA 0.113 4.433 4.320 -0.001 0.000 0.204 69 A C -2.374 175.232 177.584 0.036 0.000 1.850 69 A CA 0.500 52.541 52.037 0.007 0.000 1.593 69 A CB 1.743 20.734 19.000 -0.016 0.000 1.470 69 A HN -0.075 8.091 8.150 0.027 0.000 0.377 70 L N -3.761 117.495 121.223 0.056 0.000 2.973 70 L HA 0.360 4.845 4.340 0.241 0.000 0.254 70 L C 0.014 176.968 176.870 0.138 0.000 0.947 70 L CA 0.327 55.225 54.840 0.096 0.000 1.064 70 L CB 0.832 42.834 42.059 -0.095 0.000 1.534 70 L HN -0.737 7.519 8.230 0.044 0.000 0.504 71 E N 2.688 122.999 120.200 0.185 0.000 2.106 71 E HA -0.187 4.229 4.350 0.109 0.000 0.192 71 E C 0.257 177.021 176.600 0.273 0.000 0.984 71 E CA 1.364 57.861 56.400 0.162 0.000 0.806 71 E CB 0.314 30.083 29.700 0.115 0.000 0.750 71 E HN 0.518 9.011 8.360 0.222 0.000 0.458 72 H N -2.139 117.045 119.070 0.189 0.000 3.932 72 H HA 0.020 4.720 4.556 0.240 0.000 0.211 72 H C -2.104 173.409 175.328 0.308 0.000 1.212 72 H CA -0.291 55.884 56.048 0.213 0.000 1.232 72 H CB 0.708 30.535 29.762 0.107 0.000 3.042 72 H HN -0.254 8.242 8.280 0.360 0.000 0.548 73 H N -0.094 118.988 119.070 0.019 0.000 3.481 73 H HA -0.213 4.217 4.556 -0.209 0.000 0.291 73 H C -1.570 173.730 175.328 -0.047 0.000 0.790 73 H CA -0.025 55.952 56.048 -0.117 0.000 0.877 73 H CB -1.436 28.223 29.762 -0.172 0.000 1.460 73 H HN -0.045 8.424 8.280 0.315 0.000 0.317 74 H N 4.214 123.290 119.070 0.009 0.000 2.812 74 H HA 0.145 4.760 4.556 0.099 0.000 0.355 74 H C -1.472 173.858 175.328 0.003 0.000 1.207 74 H CA -1.323 54.761 56.048 0.060 0.000 1.217 74 H CB 2.371 32.203 29.762 0.116 0.000 1.874 74 H HN -0.077 7.823 8.280 -0.634 0.000 0.581 75 H N -0.249 118.970 119.070 0.248 0.000 3.275 75 H HA 0.301 4.882 4.556 0.041 0.000 0.326 75 H C -0.595 174.868 175.328 0.225 0.000 1.096 75 H CA 0.265 56.382 56.048 0.114 0.000 1.579 75 H CB 1.269 31.009 29.762 -0.035 0.000 1.834 75 H HN 0.398 8.946 8.280 0.447 0.000 0.510 76 H N 2.135 121.366 119.070 0.268 0.000 2.482 76 H HA -0.032 4.636 4.556 0.186 0.000 0.286 76 H C -0.090 175.373 175.328 0.224 0.000 1.017 76 H CA 0.212 56.381 56.048 0.202 0.000 1.322 76 H CB 0.450 30.305 29.762 0.155 0.000 1.426 76 H HN 0.385 8.990 8.280 0.541 0.000 0.546 77 H N 0.000 119.216 119.070 0.244 0.000 0.000 77 H HA 0.000 4.606 4.556 0.083 0.000 0.000 77 H CA 0.000 56.108 56.048 0.100 0.000 0.000 77 H CB 0.000 29.765 29.762 0.004 0.000 0.000 77 H HN 0.000 8.434 8.280 0.256 0.000 0.000