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 1uhm_1_A DATA FIRST_RESID 41 DATA SEQUENCE EASSKSYREL IIEGLTALKE RKGSSRPALK KFIKENYPIV GSASNFDLYF DATA SEQUENCE NNAIKKGVEA GDFEQPKGPA GAVKLAKK 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 41 E HA 0.000 4.354 4.350 0.007 0.000 0.000 41 E C 0.000 176.602 176.600 0.003 0.000 0.000 41 E CA 0.000 56.404 56.400 0.007 0.000 0.000 41 E CB 0.000 29.703 29.700 0.004 0.000 0.000 42 A N 0.445 123.263 122.820 -0.003 0.000 2.488 42 A HA 0.125 4.437 4.320 -0.014 0.000 0.249 42 A C -0.084 177.492 177.584 -0.014 0.000 1.083 42 A CA 0.944 52.974 52.037 -0.012 0.000 0.768 42 A CB 0.375 19.366 19.000 -0.015 0.000 1.017 42 A HN 0.029 8.177 8.150 -0.003 0.000 0.496 43 S N 0.782 116.470 115.700 -0.020 0.000 2.665 43 S HA -0.044 4.414 4.470 -0.021 0.000 0.226 43 S C -1.062 173.516 174.600 -0.037 0.000 0.773 43 S CA 0.008 58.196 58.200 -0.021 0.000 1.041 43 S CB 0.257 63.452 63.200 -0.009 0.000 1.570 43 S HN 0.189 8.484 8.310 -0.026 0.000 0.470 44 S N 2.463 118.132 115.700 -0.053 0.000 3.459 44 S HA -0.051 4.363 4.470 -0.093 0.000 0.622 44 S C -1.095 173.446 174.600 -0.099 0.000 0.790 44 S CA 0.885 59.037 58.200 -0.081 0.000 1.329 44 S CB 0.255 63.414 63.200 -0.068 0.000 1.315 44 S HN -0.385 7.896 8.310 -0.049 0.000 0.683 45 K N 5.082 125.400 120.400 -0.137 0.000 2.295 45 K HA 0.004 4.263 4.320 -0.103 0.000 0.270 45 K C -0.001 176.465 176.600 -0.223 0.000 1.011 45 K CA 0.115 56.305 56.287 -0.162 0.000 0.953 45 K CB 0.643 33.006 32.500 -0.228 0.000 0.956 45 K HN 0.101 8.264 8.250 -0.146 0.000 0.477 46 S N 0.738 116.330 115.700 -0.180 0.000 2.632 46 S HA 0.226 4.444 4.470 -0.421 0.000 0.289 46 S C 0.345 174.860 174.600 -0.142 0.000 1.115 46 S CA -1.723 56.336 58.200 -0.235 0.000 0.889 46 S CB 2.375 65.528 63.200 -0.079 0.000 1.116 46 S HN -0.107 8.143 8.310 -0.100 0.000 0.486 47 Y N 2.316 122.671 120.300 0.091 0.000 2.207 47 Y HA -0.353 4.389 4.550 0.321 0.000 0.287 47 Y C 2.311 178.345 175.900 0.224 0.000 1.156 47 Y CA 3.164 61.404 58.100 0.234 0.000 1.182 47 Y CB -0.405 38.211 38.460 0.261 0.000 0.979 47 Y HN 0.644 8.720 8.280 -0.340 0.000 0.521 48 R N -1.147 119.542 120.500 0.315 0.000 2.096 48 R HA -0.517 4.045 4.340 0.370 0.000 0.240 48 R C 1.876 178.353 176.300 0.294 0.000 1.139 48 R CA 3.740 60.030 56.100 0.316 0.000 0.952 48 R CB -0.508 29.935 30.300 0.239 0.000 0.854 48 R HN -0.091 8.329 8.270 0.266 0.009 0.436 49 E N -0.999 119.332 120.200 0.218 0.000 2.058 49 E HA -0.320 4.131 4.350 0.169 0.000 0.194 49 E C 2.696 179.480 176.600 0.307 0.000 0.997 49 E CA 2.979 59.498 56.400 0.198 0.000 0.801 49 E CB -0.519 29.257 29.700 0.127 0.000 0.746 49 E HN -0.600 7.781 8.360 0.169 0.081 0.450 50 L N -2.670 118.788 121.223 0.391 0.000 2.129 50 L HA -0.414 4.415 4.340 0.815 0.000 0.212 50 L C 1.940 179.231 176.870 0.701 0.000 1.087 50 L CA 2.796 58.037 54.840 0.667 0.000 0.757 50 L CB -0.599 41.891 42.059 0.719 0.000 0.896 50 L HN -0.479 7.859 8.230 0.315 0.080 0.434 51 I N -2.400 118.418 120.570 0.412 0.000 2.270 51 I HA -0.474 3.930 4.170 0.391 0.000 0.239 51 I C 1.877 177.826 176.117 -0.280 0.000 1.080 51 I CA 3.540 64.909 61.300 0.115 0.000 1.383 51 I CB -0.044 37.931 38.000 -0.041 0.000 1.097 51 I HN -0.645 7.639 8.210 0.359 0.142 0.420 52 I N 0.305 120.650 120.570 -0.375 0.000 2.127 52 I HA -0.629 3.117 4.170 -0.707 0.000 0.241 52 I C 2.092 178.093 176.117 -0.194 0.000 1.075 52 I CA 5.099 66.157 61.300 -0.404 0.000 1.334 52 I CB -0.650 37.280 38.000 -0.117 0.000 1.040 52 I HN 0.595 8.604 8.210 -0.151 0.110 0.405 53 E N -1.475 118.717 120.200 -0.013 0.000 2.110 53 E HA -0.341 3.998 4.350 -0.018 0.000 0.193 53 E C 2.773 179.108 176.600 -0.440 0.000 0.988 53 E CA 3.344 59.754 56.400 0.017 0.000 0.804 53 E CB -0.645 29.300 29.700 0.409 0.000 0.745 53 E HN 0.828 9.110 8.360 0.092 0.133 0.458 54 G N 0.080 108.548 108.800 -0.553 0.000 2.446 54 G HA2 -0.273 1.221 3.960 -4.110 0.000 0.217 54 G HA3 -0.273 3.444 3.960 -0.556 -0.091 0.217 54 G C 1.309 175.760 174.900 -0.749 0.000 1.168 54 G CA 1.947 46.179 45.100 -1.445 0.000 0.771 54 G HN -0.324 7.781 8.290 0.018 0.196 0.551 55 L N 0.970 121.948 121.223 -0.409 0.000 2.083 55 L HA -0.346 3.856 4.340 -0.230 0.000 0.209 55 L C 2.436 179.146 176.870 -0.266 0.000 1.083 55 L CA 3.169 57.836 54.840 -0.287 0.000 0.752 55 L CB -0.148 41.740 42.059 -0.284 0.000 0.899 55 L HN 0.503 8.335 8.230 -0.353 0.186 0.433 56 T N 0.325 114.712 114.554 -0.278 0.000 2.904 56 T HA -0.300 3.963 4.350 -0.145 0.000 0.267 56 T C 0.681 175.246 174.700 -0.225 0.000 1.059 56 T CA 4.134 66.117 62.100 -0.195 0.000 1.137 56 T CB 0.048 68.832 68.868 -0.140 0.000 0.879 56 T HN -0.052 7.902 8.240 -0.307 0.102 0.467 57 A N -0.510 122.073 122.820 -0.395 0.000 2.147 57 A HA 0.100 4.309 4.320 -0.184 0.000 0.211 57 A C 0.775 178.193 177.584 -0.276 0.000 1.160 57 A CA 1.079 52.909 52.037 -0.344 0.000 0.781 57 A CB -0.089 18.567 19.000 -0.572 0.000 0.842 57 A HN -0.012 7.561 8.150 -0.578 0.231 0.475 58 L N -3.066 117.965 121.223 -0.321 0.000 2.042 58 L HA -0.314 3.945 4.340 -0.135 0.000 0.210 58 L C 0.405 177.215 176.870 -0.101 0.000 1.076 58 L CA 1.766 56.502 54.840 -0.174 0.000 0.749 58 L CB 0.357 42.320 42.059 -0.161 0.000 0.893 58 L HN -0.001 7.741 8.230 -0.414 0.240 0.432 59 K N -7.408 112.930 120.400 -0.103 0.000 3.160 59 K HA -0.335 3.946 4.320 -0.064 0.000 0.280 59 K C -1.157 175.415 176.600 -0.047 0.000 1.154 59 K CA 0.964 57.212 56.287 -0.065 0.000 0.822 59 K CB -2.525 29.944 32.500 -0.051 0.000 1.239 59 K HN -0.551 7.612 8.250 -0.133 0.007 0.489 60 E N -1.891 118.279 120.200 -0.049 0.000 2.212 60 E HA 0.163 4.498 4.350 -0.025 0.000 0.268 60 E C -0.457 176.127 176.600 -0.028 0.000 0.902 60 E CA -0.845 55.536 56.400 -0.032 0.000 0.779 60 E CB 1.835 31.519 29.700 -0.027 0.000 1.172 60 E HN -0.046 8.250 8.360 -0.066 0.024 0.409 61 R N 3.361 123.850 120.500 -0.018 0.000 2.254 61 R HA 0.065 4.395 4.340 -0.017 0.000 0.193 61 R C 0.997 177.292 176.300 -0.007 0.000 0.929 61 R CA 1.582 57.673 56.100 -0.014 0.000 1.038 61 R CB 0.175 30.468 30.300 -0.011 0.000 1.009 61 R HN 0.370 8.631 8.270 -0.015 0.000 0.512 62 K N -0.981 119.416 120.400 -0.005 0.000 2.366 62 K HA -0.092 4.229 4.320 0.001 0.000 0.198 62 K C -0.319 176.283 176.600 0.003 0.000 1.044 62 K CA 0.397 56.684 56.287 0.000 0.000 0.973 62 K CB 0.035 32.535 32.500 0.001 0.000 0.767 62 K HN -0.055 8.191 8.250 -0.007 0.000 0.475 63 G N -1.806 106.994 108.800 0.000 0.000 2.440 63 G HA2 -0.148 3.813 3.960 0.003 0.000 0.684 63 G HA3 -0.148 3.820 3.960 0.013 0.000 0.684 63 G C -1.715 173.189 174.900 0.008 0.000 1.309 63 G CA -0.838 44.266 45.100 0.006 0.000 0.931 63 G HN -0.717 7.529 8.290 -0.006 0.041 0.612 64 S N -1.036 114.674 115.700 0.017 0.000 2.740 64 S HA 0.506 4.987 4.470 0.018 0.000 0.300 64 S C -1.549 173.080 174.600 0.049 0.000 1.147 64 S CA -1.285 56.930 58.200 0.025 0.000 0.871 64 S CB 3.547 66.755 63.200 0.014 0.000 1.173 64 S HN -0.006 8.317 8.310 0.022 0.000 0.510 65 S N -0.955 114.778 115.700 0.055 0.000 2.709 65 S HA 0.478 5.157 4.470 0.082 -0.161 0.302 65 S C 0.057 174.714 174.600 0.095 0.000 1.127 65 S CA -1.968 56.275 58.200 0.071 0.000 0.905 65 S CB 3.487 66.713 63.200 0.044 0.000 1.151 65 S HN -0.109 8.228 8.310 0.044 0.000 0.510 66 R N 0.614 121.182 120.500 0.113 0.000 2.134 66 R HA -0.410 4.114 4.340 0.307 0.000 0.248 66 R C 0.132 176.405 176.300 -0.045 0.000 1.143 66 R CA 6.321 62.497 56.100 0.126 0.000 0.957 66 R CB -1.928 28.437 30.300 0.109 0.000 0.867 66 R HN 0.082 8.413 8.270 0.102 0.000 0.441 67 P HA -0.134 4.230 4.420 -0.093 0.000 0.216 67 P C 0.975 178.258 177.300 -0.028 0.000 1.153 67 P CA 2.590 65.660 63.100 -0.051 0.000 0.844 67 P CB -0.745 30.944 31.700 -0.019 0.000 0.787 68 A N -2.541 120.284 122.820 0.008 0.000 2.024 68 A HA -0.297 4.043 4.320 0.034 0.000 0.220 68 A C 2.136 179.757 177.584 0.063 0.000 1.164 68 A CA 2.797 54.854 52.037 0.033 0.000 0.643 68 A CB -0.742 18.277 19.000 0.033 0.000 0.806 68 A HN -0.641 7.447 8.150 0.016 0.072 0.451 69 L N -2.695 118.550 121.223 0.036 0.000 2.130 69 L HA -0.206 4.268 4.340 0.224 0.000 0.200 69 L C 2.042 178.910 176.870 -0.003 0.000 1.075 69 L CA 2.635 57.532 54.840 0.095 0.000 0.768 69 L CB -0.792 41.370 42.059 0.172 0.000 0.933 69 L HN -0.194 7.898 8.230 0.002 0.138 0.451 70 K N -0.476 119.722 120.400 -0.336 0.000 2.074 70 K HA -0.461 3.752 4.320 -0.179 0.000 0.209 70 K C 2.128 178.737 176.600 0.016 0.000 1.048 70 K CA 3.990 60.148 56.287 -0.216 0.000 0.926 70 K CB -0.447 31.873 32.500 -0.300 0.000 0.713 70 K HN 0.112 8.098 8.250 -0.441 0.000 0.444 71 K N -1.128 119.286 120.400 0.023 0.000 2.044 71 K HA -0.341 4.001 4.320 0.037 0.000 0.210 71 K C 1.724 178.386 176.600 0.104 0.000 1.049 71 K CA 3.414 59.736 56.287 0.059 0.000 0.927 71 K CB -0.170 32.365 32.500 0.058 0.000 0.713 71 K HN 0.239 8.362 8.250 -0.014 0.118 0.443 72 F N -0.179 119.782 119.950 0.019 0.000 2.095 72 F HA -0.292 4.230 4.527 -0.008 0.000 0.298 72 F C 1.410 177.286 175.800 0.128 0.000 1.104 72 F CA 3.052 61.071 58.000 0.032 0.000 1.232 72 F CB -0.181 38.838 39.000 0.030 0.000 0.987 72 F HN -0.845 7.556 8.300 0.297 0.077 0.475 73 I N -1.863 118.578 120.570 -0.216 0.000 2.394 73 I HA -0.636 3.331 4.170 -0.339 0.000 0.251 73 I C 1.910 177.973 176.117 -0.089 0.000 1.136 73 I CA 3.632 64.819 61.300 -0.189 0.000 1.425 73 I CB -0.202 37.908 38.000 0.183 0.000 1.079 73 I HN 0.318 8.556 8.210 0.166 0.072 0.425 74 K N -1.863 118.530 120.400 -0.012 0.000 2.168 74 K HA 0.107 4.736 4.320 -0.014 -0.318 0.201 74 K C 1.750 178.340 176.600 -0.017 0.000 1.049 74 K CA 1.599 57.887 56.287 0.002 0.000 0.974 74 K CB 0.702 33.231 32.500 0.049 0.000 0.792 74 K HN 0.078 8.124 8.250 0.022 0.217 0.463 75 E N -1.079 119.109 120.200 -0.020 0.000 2.075 75 E HA -0.031 4.311 4.350 -0.012 0.000 0.193 75 E C 1.065 177.633 176.600 -0.054 0.000 0.950 75 E CA 1.510 57.899 56.400 -0.018 0.000 0.859 75 E CB 0.756 30.460 29.700 0.006 0.000 0.846 75 E HN 0.296 8.520 8.360 -0.011 0.129 0.467 76 N N -2.735 115.919 118.700 -0.077 0.000 2.430 76 N HA -0.190 4.501 4.740 -0.081 0.000 0.186 76 N C -0.120 175.173 175.510 -0.362 0.000 1.032 76 N CA 2.056 55.016 53.050 -0.150 0.000 0.893 76 N CB 0.449 38.970 38.487 0.056 0.000 0.957 76 N HN -0.546 7.819 8.380 -0.025 0.000 0.442 77 Y N -1.765 118.320 120.300 -0.359 0.000 2.693 77 Y HA 0.311 4.699 4.550 -0.270 0.000 0.331 77 Y C -2.388 173.378 175.900 -0.222 0.000 1.092 77 Y CA -2.812 55.076 58.100 -0.353 0.000 1.131 77 Y CB 2.180 40.284 38.460 -0.594 0.000 1.318 77 Y HN -0.256 7.927 8.280 -0.202 -0.024 0.510 78 P HA 0.173 4.583 4.420 -0.017 0.000 0.275 78 P C 0.347 177.604 177.300 -0.071 0.000 1.270 78 P CA -0.668 62.409 63.100 -0.039 0.000 0.791 78 P CB 1.195 32.849 31.700 -0.076 0.000 1.089 79 I N -0.944 119.594 120.570 -0.053 0.000 2.623 79 I HA -0.390 3.818 4.170 -0.011 -0.044 0.261 79 I C 0.936 177.015 176.117 -0.064 0.000 1.204 79 I CA 2.495 63.775 61.300 -0.034 0.000 1.444 79 I CB -0.198 37.790 38.000 -0.019 0.000 1.094 79 I HN 0.231 8.415 8.210 -0.043 0.000 0.451 80 V N -0.263 119.554 119.914 -0.161 0.000 2.527 80 V HA -0.343 3.651 4.120 -0.210 0.000 0.255 80 V C 0.884 176.732 176.094 -0.410 0.000 1.081 80 V CA 2.504 64.617 62.300 -0.311 0.000 1.092 80 V CB 0.054 31.599 31.823 -0.464 0.000 0.673 80 V HN -0.279 7.745 8.190 -0.162 0.069 0.470 81 G N -3.460 105.221 108.800 -0.198 0.000 2.510 81 G HA2 0.067 4.322 3.960 0.492 0.000 0.212 81 G HA3 0.067 4.198 3.960 0.105 -0.108 0.212 81 G C 0.777 175.795 174.900 0.196 0.000 1.151 81 G CA 0.671 45.854 45.100 0.137 0.000 0.817 81 G HN 0.184 8.229 8.290 -0.165 0.146 0.534 82 S N 3.179 118.924 115.700 0.076 0.000 3.122 82 S HA -0.036 4.477 4.470 0.072 0.000 0.249 82 S C -1.184 173.464 174.600 0.081 0.000 1.334 82 S CA 0.525 58.766 58.200 0.067 0.000 1.251 82 S CB -1.570 61.647 63.200 0.028 0.000 1.034 82 S HN -0.516 7.698 8.310 0.017 0.106 0.478 83 A N 1.881 124.787 122.820 0.144 0.000 3.533 83 A HA 0.219 4.592 4.320 0.088 0.000 0.189 83 A C -0.943 176.718 177.584 0.128 0.000 1.339 83 A CA 0.045 52.163 52.037 0.135 0.000 1.552 83 A CB 1.465 20.573 19.000 0.180 0.000 1.591 83 A HN -0.256 7.921 8.150 0.228 0.109 0.603 84 S N -1.862 113.925 115.700 0.145 0.000 5.328 84 S HA -0.022 4.475 4.470 0.046 0.000 0.141 84 S C 1.365 175.997 174.600 0.052 0.000 1.049 84 S CA 0.419 58.663 58.200 0.073 0.000 1.374 84 S CB -0.026 63.203 63.200 0.048 0.000 2.027 84 S HN -0.173 8.253 8.310 0.193 0.000 0.659 85 N N 3.285 122.021 118.700 0.061 0.000 2.192 85 N HA -0.150 4.540 4.740 -0.083 0.000 0.188 85 N C 1.868 177.383 175.510 0.009 0.000 1.013 85 N CA 2.236 55.282 53.050 -0.008 0.000 0.863 85 N CB -0.485 38.017 38.487 0.026 0.000 0.990 85 N HN 0.230 8.656 8.380 0.077 0.000 0.430 86 F N 0.235 120.242 119.950 0.095 0.000 2.147 86 F HA -0.356 4.430 4.527 0.431 0.000 0.301 86 F C 0.749 176.585 175.800 0.059 0.000 1.084 86 F CA 2.400 60.520 58.000 0.199 0.000 1.268 86 F CB -0.609 38.529 39.000 0.230 0.000 1.009 86 F HN -0.060 8.447 8.300 0.373 0.017 0.486 87 D N -1.086 118.996 120.400 -0.530 0.000 2.203 87 D HA -0.430 3.643 4.640 -0.944 0.000 0.199 87 D C 2.130 178.189 176.300 -0.402 0.000 0.997 87 D CA 4.455 58.092 54.000 -0.605 0.000 0.863 87 D CB -0.335 40.299 40.800 -0.277 0.000 0.928 87 D HN -0.048 8.109 8.370 -0.161 0.117 0.458 88 L N -1.549 119.466 121.223 -0.347 0.000 2.179 88 L HA -0.211 3.993 4.340 -0.227 0.000 0.208 88 L C 1.017 177.659 176.870 -0.380 0.000 1.096 88 L CA 2.892 57.534 54.840 -0.330 0.000 0.779 88 L CB 0.042 41.868 42.059 -0.389 0.000 0.922 88 L HN 0.287 8.167 8.230 -0.316 0.160 0.443 89 Y N -1.415 118.631 120.300 -0.423 0.000 2.163 89 Y HA -0.393 3.830 4.550 -0.545 0.000 0.288 89 Y C 2.036 177.605 175.900 -0.551 0.000 1.136 89 Y CA 2.920 60.556 58.100 -0.774 0.000 1.147 89 Y CB -0.536 36.858 38.460 -1.775 0.000 0.987 89 Y HN -0.216 7.675 8.280 -0.436 0.127 0.509 90 F N 0.118 119.831 119.950 -0.394 0.000 2.126 90 F HA -0.507 4.175 4.527 0.259 0.000 0.299 90 F C 0.997 176.774 175.800 -0.038 0.000 1.096 90 F CA 3.715 61.677 58.000 -0.064 0.000 1.255 90 F CB -0.000 38.807 39.000 -0.322 0.000 0.997 90 F HN 0.323 8.369 8.300 -0.423 0.000 0.479 91 N N -0.753 117.953 118.700 0.010 0.000 2.025 91 N HA -0.474 4.260 4.740 -0.009 0.000 0.194 91 N C 2.246 177.687 175.510 -0.115 0.000 1.044 91 N CA 3.450 56.475 53.050 -0.042 0.000 0.851 91 N CB -0.854 37.621 38.487 -0.020 0.000 1.036 91 N HN -0.511 7.877 8.380 0.022 0.005 0.422 92 N N 0.776 119.423 118.700 -0.088 0.000 2.137 92 N HA -0.352 4.359 4.740 -0.048 0.000 0.190 92 N C 2.017 177.502 175.510 -0.042 0.000 1.017 92 N CA 2.936 55.958 53.050 -0.046 0.000 0.859 92 N CB 0.152 38.641 38.487 0.002 0.000 1.002 92 N HN -0.381 7.938 8.380 -0.101 0.000 0.428 93 A N 1.044 123.841 122.820 -0.040 0.000 1.902 93 A HA -0.255 4.104 4.320 0.065 0.000 0.217 93 A C 2.054 179.588 177.584 -0.085 0.000 1.181 93 A CA 3.280 55.319 52.037 0.004 0.000 0.623 93 A CB -0.720 18.336 19.000 0.094 0.000 0.818 93 A HN 0.244 8.268 8.150 -0.054 0.093 0.443 94 I N -0.692 119.738 120.570 -0.235 0.000 2.113 94 I HA -0.591 3.630 4.170 0.084 0.000 0.238 94 I C 1.961 178.011 176.117 -0.112 0.000 1.070 94 I CA 3.367 64.588 61.300 -0.132 0.000 1.332 94 I CB -1.103 36.760 38.000 -0.228 0.000 1.044 94 I HN 0.464 8.253 8.210 -0.376 0.195 0.402 95 K N -0.303 120.036 120.400 -0.102 0.000 2.063 95 K HA -0.476 3.798 4.320 -0.076 0.000 0.208 95 K C 2.660 179.184 176.600 -0.127 0.000 1.048 95 K CA 4.288 60.522 56.287 -0.089 0.000 0.928 95 K CB -0.357 32.106 32.500 -0.062 0.000 0.713 95 K HN 0.175 8.363 8.250 -0.103 0.000 0.442 96 K N -0.515 119.810 120.400 -0.125 0.000 2.026 96 K HA -0.246 4.012 4.320 -0.104 0.000 0.208 96 K C 2.573 179.014 176.600 -0.265 0.000 1.048 96 K CA 2.594 58.800 56.287 -0.134 0.000 0.929 96 K CB -0.613 31.846 32.500 -0.069 0.000 0.713 96 K HN 0.297 8.364 8.250 -0.101 0.123 0.439 97 G N -1.422 107.108 108.800 -0.451 0.000 2.404 97 G HA2 -0.212 3.285 3.960 -0.773 0.000 0.215 97 G HA3 -0.212 2.493 3.960 -2.092 0.000 0.215 97 G C 1.307 175.669 174.900 -0.896 0.000 1.174 97 G CA 2.019 46.480 45.100 -1.065 0.000 0.780 97 G HN 0.333 8.297 8.290 -0.332 0.127 0.537 98 V N 3.272 122.835 119.914 -0.584 0.000 2.343 98 V HA -0.325 3.902 4.120 -0.226 -0.243 0.247 98 V C 2.824 178.809 176.094 -0.183 0.000 1.051 98 V CA 4.375 66.519 62.300 -0.260 0.000 1.036 98 V CB 0.138 31.905 31.823 -0.094 0.000 0.654 98 V HN 0.758 8.532 8.190 -0.481 0.127 0.451 99 E N 1.773 121.873 120.200 -0.166 0.000 2.153 99 E HA -0.275 4.026 4.350 -0.081 0.000 0.194 99 E C 0.906 177.438 176.600 -0.114 0.000 0.988 99 E CA 2.509 58.843 56.400 -0.110 0.000 0.811 99 E CB -0.212 29.431 29.700 -0.093 0.000 0.746 99 E HN 0.476 8.587 8.360 -0.185 0.139 0.466 100 A N -3.207 119.517 122.820 -0.160 0.000 2.276 100 A HA 0.065 4.330 4.320 -0.092 0.000 0.212 100 A C 0.082 177.594 177.584 -0.120 0.000 1.230 100 A CA -0.253 51.706 52.037 -0.131 0.000 0.844 100 A CB -0.283 18.624 19.000 -0.155 0.000 0.860 100 A HN -0.498 7.418 8.150 -0.219 0.103 0.486 101 G N -1.101 107.627 108.800 -0.120 0.000 2.160 101 G HA2 -0.471 3.455 3.960 -0.056 0.000 0.251 101 G HA3 -0.471 3.459 3.960 -0.050 0.000 0.251 101 G C 0.097 174.951 174.900 -0.077 0.000 1.008 101 G CA 0.237 45.292 45.100 -0.074 0.000 0.724 101 G HN -0.178 7.813 8.290 -0.133 0.220 0.514 102 D N 1.060 121.344 120.400 -0.193 0.000 2.255 102 D HA 0.042 4.686 4.640 0.007 0.000 0.224 102 D C -0.275 176.127 176.300 0.170 0.000 0.997 102 D CA 2.022 55.930 54.000 -0.154 0.000 0.906 102 D CB 0.929 41.316 40.800 -0.688 0.000 1.047 102 D HN 0.339 8.414 8.370 -0.297 0.117 0.458 103 F N -5.495 114.450 119.950 -0.009 0.000 2.509 103 F HA 0.443 5.021 4.527 -0.002 -0.052 0.334 103 F C 0.083 175.879 175.800 -0.006 0.000 1.060 103 F CA -3.788 54.208 58.000 -0.007 0.000 0.997 103 F CB 1.902 40.894 39.000 -0.012 0.000 1.271 103 F HN -0.397 7.386 8.300 -0.779 0.050 0.488 104 E N -0.794 119.527 120.200 0.203 0.000 2.158 104 E HA 0.367 4.760 4.350 0.071 0.000 0.271 104 E C -1.505 175.152 176.600 0.096 0.000 0.911 104 E CA -1.459 55.002 56.400 0.103 0.000 0.767 104 E CB 2.288 32.034 29.700 0.076 0.000 1.120 104 E HN 1.049 9.405 8.360 0.221 0.137 0.405 105 Q N 4.334 124.174 119.800 0.066 0.000 2.337 105 Q HA 0.624 5.211 4.340 0.072 -0.204 0.260 105 Q C -2.154 173.869 176.000 0.038 0.000 0.982 105 Q CA -2.554 53.286 55.803 0.061 0.000 0.734 105 Q CB 2.839 31.615 28.738 0.064 0.000 1.272 105 Q HN 0.510 8.808 8.270 0.047 0.000 0.461 106 P HA 0.375 4.807 4.420 0.020 0.000 0.333 106 P C -0.727 176.587 177.300 0.023 0.000 1.315 106 P CA -0.648 62.467 63.100 0.025 0.000 0.746 106 P CB 1.749 33.464 31.700 0.025 0.000 1.575 107 K N -3.475 116.936 120.400 0.018 0.000 2.722 107 K HA 0.083 4.512 4.320 0.019 -0.098 0.239 107 K C 0.726 177.335 176.600 0.014 0.000 1.658 107 K CA 0.092 56.388 56.287 0.016 0.000 0.908 107 K CB 1.013 33.519 32.500 0.010 0.000 2.016 107 K HN -0.040 8.220 8.250 0.016 0.000 0.370 108 G N 2.039 110.845 108.800 0.011 0.000 2.574 108 G HA2 -0.246 3.719 3.960 0.008 0.000 0.282 108 G HA3 -0.246 3.721 3.960 0.011 0.000 0.282 108 G C -1.932 172.973 174.900 0.009 0.000 1.257 108 G CA 0.740 45.845 45.100 0.009 0.000 0.956 108 G HN -0.190 8.106 8.290 0.009 0.000 0.560 109 P HA 0.092 4.515 4.420 0.006 0.000 0.245 109 P C -1.185 176.121 177.300 0.009 0.000 1.212 109 P CA 0.077 63.181 63.100 0.007 0.000 0.774 109 P CB 0.490 32.194 31.700 0.006 0.000 0.999 110 A N -2.023 120.804 122.820 0.013 0.000 1.775 110 A HA 0.123 4.451 4.320 0.014 0.000 0.152 110 A C -2.071 175.527 177.584 0.024 0.000 1.560 110 A CA 0.295 52.342 52.037 0.017 0.000 2.842 110 A CB 1.010 20.020 19.000 0.017 0.000 3.010 110 A HN -0.060 7.987 8.150 0.013 0.111 1.290 111 G N -3.235 105.584 108.800 0.031 0.000 2.146 111 G HA2 -0.047 3.934 3.960 0.035 0.000 0.261 111 G HA3 -0.047 3.940 3.960 0.046 0.000 0.261 111 G C -3.368 171.564 174.900 0.053 0.000 1.745 111 G CA 0.153 45.278 45.100 0.041 0.000 0.905 111 G HN -0.389 7.918 8.290 0.029 0.000 0.746 112 A N 4.021 126.873 122.820 0.052 0.000 2.304 112 A HA 0.445 4.854 4.320 0.064 -0.050 0.314 112 A C -1.390 176.238 177.584 0.074 0.000 1.187 112 A CA -1.269 50.803 52.037 0.059 0.000 0.810 112 A CB 2.528 21.553 19.000 0.041 0.000 1.183 112 A HN 0.124 8.301 8.150 0.046 0.000 0.487 113 V N 5.524 125.498 119.914 0.099 0.000 2.488 113 V HA 0.318 4.702 4.120 0.121 -0.192 0.277 113 V C -1.517 174.623 176.094 0.076 0.000 1.046 113 V CA -1.145 61.225 62.300 0.116 0.000 0.986 113 V CB 1.440 33.366 31.823 0.173 0.000 0.989 113 V HN 0.048 8.161 8.190 0.109 0.142 0.475 114 K N 8.979 129.426 120.400 0.079 0.000 2.426 114 K HA 0.357 4.689 4.320 0.020 0.000 0.254 114 K C -2.203 174.433 176.600 0.060 0.000 0.936 114 K CA -2.233 54.082 56.287 0.047 0.000 0.801 114 K CB 4.055 36.582 32.500 0.045 0.000 1.139 114 K HN 1.065 9.253 8.250 0.107 0.126 0.424 115 L N 4.335 125.559 121.223 0.001 0.000 2.433 115 L HA -0.031 4.332 4.340 0.038 0.000 0.275 115 L C -1.465 175.438 176.870 0.055 0.000 1.128 115 L CA 0.123 54.964 54.840 0.000 0.000 0.875 115 L CB -0.054 41.946 42.059 -0.099 0.000 1.171 115 L HN 0.440 8.652 8.230 -0.029 0.000 0.463 116 A N 5.669 128.560 122.820 0.118 0.000 2.588 116 A HA -0.013 4.347 4.320 0.067 0.000 0.305 116 A C -2.897 174.742 177.584 0.092 0.000 0.991 116 A CA -0.617 51.469 52.037 0.083 0.000 0.784 116 A CB 1.751 20.783 19.000 0.053 0.000 1.189 116 A HN -0.221 8.052 8.150 0.204 0.000 0.390 117 K N 1.043 121.483 120.400 0.067 0.000 2.380 117 K HA -0.035 4.593 4.320 0.049 -0.279 0.267 117 K C 1.102 177.721 176.600 0.031 0.000 0.990 117 K CA 0.074 56.388 56.287 0.046 0.000 0.946 117 K CB 0.961 33.481 32.500 0.033 0.000 0.937 117 K HN -0.003 8.282 8.250 0.058 0.000 0.491 118 K N 0.000 120.410 120.400 0.016 0.000 2.780 118 K HA 0.000 4.659 4.320 0.013 -0.331 0.191 118 K CA 0.000 56.293 56.287 0.010 0.000 0.838 118 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 118 K HN 0.000 8.254 8.250 0.007 0.000 0.543