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 2kve_1_A DATA FIRST_RESID 94 DATA SEQUENCE MGKYDKQIDL STVDLKKLRV KELKKILDDW GETCKGCAEK SDYIRKINEL DATA SEQUENCE MPKYAPKAAS ARTDL 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 94 M HA 0.000 4.503 4.480 0.038 0.000 0.227 94 M C 0.000 176.322 176.300 0.036 0.000 1.140 94 M CA 0.000 55.322 55.300 0.036 0.000 0.988 94 M CB 0.000 32.626 32.600 0.044 0.000 1.302 95 G N 0.738 109.567 108.800 0.049 0.000 2.600 95 G HA2 0.099 4.083 3.960 0.039 0.000 0.293 95 G HA3 0.099 4.080 3.960 0.035 0.000 0.293 95 G C -0.846 174.098 174.900 0.074 0.000 1.408 95 G CA -0.123 45.006 45.100 0.047 0.000 0.782 95 G HN 0.265 8.591 8.290 0.060 0.000 0.482 96 K N -2.183 118.256 120.400 0.066 0.000 3.580 96 K HA -0.257 4.099 4.320 0.061 0.000 0.288 96 K C -1.785 174.910 176.600 0.158 0.000 1.160 96 K CA 1.492 57.830 56.287 0.085 0.000 1.053 96 K CB -0.496 32.044 32.500 0.068 0.000 1.362 96 K HN 0.336 8.613 8.250 0.045 0.000 0.436 97 Y N -1.480 118.819 120.300 -0.000 0.000 2.479 97 Y HA 0.084 4.634 4.550 -0.000 0.000 0.338 97 Y C -1.640 174.261 175.900 0.001 0.000 1.055 97 Y CA -0.468 57.632 58.100 0.000 0.000 1.023 97 Y CB 2.081 40.541 38.460 -0.000 0.000 1.287 97 Y HN -0.475 7.782 8.280 0.189 0.136 0.447 98 D N 2.653 122.776 120.400 -0.461 0.000 2.368 98 D HA 0.126 4.671 4.640 -0.158 0.000 0.305 98 D C -1.558 174.527 176.300 -0.358 0.000 1.143 98 D CA 0.839 54.668 54.000 -0.285 0.000 0.847 98 D CB 0.941 41.658 40.800 -0.138 0.000 1.357 98 D HN 0.140 8.107 8.370 -0.673 0.000 0.526 99 K N -0.860 119.199 120.400 -0.567 0.000 2.495 99 K HA 0.342 4.526 4.320 -0.227 0.000 0.268 99 K C -1.404 174.982 176.600 -0.357 0.000 1.008 99 K CA -0.801 55.279 56.287 -0.344 0.000 0.882 99 K CB 3.146 35.523 32.500 -0.205 0.000 1.443 99 K HN -0.373 7.339 8.250 -0.896 0.000 0.447 100 Q N -0.414 119.303 119.800 -0.138 0.000 2.139 100 Q HA 0.170 4.508 4.340 -0.003 0.000 0.219 100 Q C -0.991 175.003 176.000 -0.009 0.000 0.805 100 Q CA -0.002 55.783 55.803 -0.030 0.000 1.024 100 Q CB 1.051 29.805 28.738 0.027 0.000 1.163 100 Q HN 0.204 8.412 8.270 -0.103 0.000 0.485 101 I N -1.075 119.476 120.570 -0.031 0.000 2.841 101 I HA 0.205 4.377 4.170 0.004 0.000 0.298 101 I C -2.406 173.699 176.117 -0.020 0.000 1.304 101 I CA -0.609 60.686 61.300 -0.008 0.000 1.019 101 I CB 2.865 40.871 38.000 0.010 0.000 1.282 101 I HN -0.700 7.403 8.210 -0.067 0.066 0.432 102 D N 2.896 123.292 120.400 -0.006 0.000 2.345 102 D HA 0.102 4.733 4.640 -0.015 0.000 0.290 102 D C 1.403 177.707 176.300 0.007 0.000 1.107 102 D CA 0.643 54.638 54.000 -0.009 0.000 0.836 102 D CB 0.908 41.698 40.800 -0.017 0.000 1.406 102 D HN 0.004 8.376 8.370 0.004 0.000 0.532 103 L N 0.519 121.754 121.223 0.020 0.000 2.261 103 L HA -0.104 4.253 4.340 0.028 0.000 0.216 103 L C -0.078 176.826 176.870 0.056 0.000 1.114 103 L CA 2.075 56.939 54.840 0.041 0.000 0.777 103 L CB -0.734 41.362 42.059 0.062 0.000 0.910 103 L HN -0.318 7.923 8.230 0.018 0.000 0.440 104 S N -3.389 112.338 115.700 0.045 0.000 2.442 104 S HA -0.144 4.438 4.470 0.051 -0.082 0.236 104 S C 0.654 175.270 174.600 0.027 0.000 1.007 104 S CA 2.514 60.737 58.200 0.039 0.000 0.965 104 S CB 0.332 63.548 63.200 0.027 0.000 0.773 104 S HN 0.131 8.426 8.310 0.037 0.037 0.504 105 T N -3.582 110.983 114.554 0.019 0.000 3.130 105 T HA 0.119 4.477 4.350 0.013 0.000 0.288 105 T C 0.509 175.215 174.700 0.010 0.000 0.936 105 T CA -0.729 61.377 62.100 0.011 0.000 0.897 105 T CB 1.923 70.791 68.868 0.001 0.000 1.178 105 T HN -0.278 7.804 8.240 0.017 0.168 0.543 106 V N 2.751 122.673 119.914 0.013 0.000 3.287 106 V HA -0.196 3.925 4.120 0.003 0.000 0.306 106 V C -0.732 175.370 176.094 0.013 0.000 1.103 106 V CA 1.093 63.398 62.300 0.009 0.000 1.159 106 V CB 1.066 32.893 31.823 0.007 0.000 1.036 106 V HN -0.556 7.644 8.190 0.017 0.000 0.487 107 D N 4.234 124.639 120.400 0.009 0.000 2.453 107 D HA 0.131 4.782 4.640 0.018 0.000 0.238 107 D C 0.491 176.797 176.300 0.010 0.000 1.088 107 D CA -1.212 52.795 54.000 0.012 0.000 0.854 107 D CB 0.352 41.157 40.800 0.008 0.000 1.076 107 D HN 0.056 8.428 8.370 0.003 0.000 0.533 108 L N 3.982 125.216 121.223 0.019 0.000 2.265 108 L HA -0.216 4.129 4.340 0.007 0.000 0.215 108 L C 1.283 178.163 176.870 0.016 0.000 1.117 108 L CA 2.270 57.122 54.840 0.019 0.000 0.782 108 L CB -0.214 41.868 42.059 0.039 0.000 0.914 108 L HN 0.561 8.807 8.230 0.027 0.000 0.441 109 K N -2.868 117.542 120.400 0.017 0.000 2.155 109 K HA -0.301 4.029 4.320 0.018 0.000 0.203 109 K C 1.293 177.895 176.600 0.004 0.000 1.052 109 K CA 2.736 59.031 56.287 0.014 0.000 0.948 109 K CB -0.015 32.494 32.500 0.015 0.000 0.728 109 K HN -0.418 8.027 8.250 0.018 -0.184 0.448 110 K N -0.820 119.581 120.400 0.001 0.000 2.167 110 K HA -0.220 4.098 4.320 -0.004 0.000 0.203 110 K C 0.243 176.835 176.600 -0.013 0.000 1.052 110 K CA 1.174 57.458 56.287 -0.005 0.000 0.956 110 K CB 0.287 32.784 32.500 -0.004 0.000 0.735 110 K HN -0.560 7.549 8.250 0.003 0.143 0.451 111 L N -0.753 120.459 121.223 -0.017 0.000 2.461 111 L HA -0.158 4.162 4.340 -0.033 0.000 0.259 111 L C -0.242 176.604 176.870 -0.040 0.000 1.248 111 L CA 1.340 56.161 54.840 -0.031 0.000 0.823 111 L CB 0.441 42.478 42.059 -0.036 0.000 1.111 111 L HN -0.698 7.526 8.230 -0.011 0.000 0.516 112 R N -1.304 119.160 120.500 -0.061 0.000 2.856 112 R HA 0.296 4.595 4.340 -0.068 0.000 0.258 112 R C 1.384 177.602 176.300 -0.137 0.000 1.066 112 R CA -1.623 54.429 56.100 -0.081 0.000 1.045 112 R CB 1.037 31.294 30.300 -0.071 0.000 1.178 112 R HN 0.068 8.299 8.270 -0.065 0.000 0.499 113 V N 3.695 123.495 119.914 -0.190 0.000 2.324 113 V HA -0.505 3.332 4.120 -0.471 0.000 0.250 113 V C 1.364 177.239 176.094 -0.364 0.000 1.060 113 V CA 5.171 67.244 62.300 -0.378 0.000 1.042 113 V CB -0.208 31.372 31.823 -0.406 0.000 0.650 113 V HN 0.483 8.586 8.190 -0.145 0.000 0.450 114 K N -1.747 118.520 120.400 -0.222 0.000 2.147 114 K HA -0.307 3.908 4.320 -0.176 0.000 0.205 114 K C 2.445 178.959 176.600 -0.144 0.000 1.049 114 K CA 3.250 59.438 56.287 -0.165 0.000 0.936 114 K CB -0.614 31.820 32.500 -0.110 0.000 0.722 114 K HN 0.297 8.440 8.250 -0.179 0.000 0.446 115 E N -0.790 119.331 120.200 -0.132 0.000 2.158 115 E HA -0.188 4.101 4.350 -0.103 0.000 0.191 115 E C 2.381 178.906 176.600 -0.126 0.000 0.982 115 E CA 1.994 58.328 56.400 -0.111 0.000 0.823 115 E CB -0.365 29.285 29.700 -0.085 0.000 0.766 115 E HN -0.532 7.623 8.360 -0.134 0.124 0.468 116 L N -0.454 120.684 121.223 -0.142 0.000 2.056 116 L HA -0.382 3.904 4.340 -0.090 0.000 0.207 116 L C 2.027 178.835 176.870 -0.104 0.000 1.078 116 L CA 3.269 58.043 54.840 -0.111 0.000 0.749 116 L CB -0.484 41.527 42.059 -0.081 0.000 0.901 116 L HN 0.018 8.147 8.230 -0.168 0.000 0.433 117 K N -1.907 118.400 120.400 -0.155 0.000 2.113 117 K HA -0.503 3.834 4.320 0.029 0.000 0.208 117 K C 2.070 178.611 176.600 -0.098 0.000 1.047 117 K CA 3.883 60.121 56.287 -0.082 0.000 0.928 117 K CB -0.511 31.918 32.500 -0.118 0.000 0.716 117 K HN 0.296 8.387 8.250 -0.265 0.000 0.446 118 K N -0.720 119.601 120.400 -0.132 0.000 2.026 118 K HA -0.251 3.993 4.320 -0.127 0.000 0.208 118 K C 2.170 178.623 176.600 -0.245 0.000 1.048 118 K CA 3.023 59.218 56.287 -0.152 0.000 0.929 118 K CB -0.536 31.884 32.500 -0.132 0.000 0.713 118 K HN -0.653 7.505 8.250 -0.134 0.012 0.439 119 I N -1.426 118.954 120.570 -0.317 0.000 2.208 119 I HA -0.437 3.345 4.170 -0.646 0.000 0.245 119 I C 2.413 178.022 176.117 -0.846 0.000 1.097 119 I CA 3.247 64.180 61.300 -0.610 0.000 1.363 119 I CB -0.194 37.487 38.000 -0.531 0.000 1.051 119 I HN -0.815 7.251 8.210 -0.240 0.000 0.413 120 L N -1.081 119.901 121.223 -0.401 0.000 2.027 120 L HA -0.414 3.907 4.340 -0.032 0.000 0.206 120 L C 2.169 178.985 176.870 -0.091 0.000 1.074 120 L CA 3.321 58.078 54.840 -0.138 0.000 0.745 120 L CB -0.252 41.828 42.059 0.035 0.000 0.898 120 L HN -0.603 7.451 8.230 -0.266 0.017 0.433 121 D N -1.295 119.041 120.400 -0.106 0.000 2.178 121 D HA -0.332 4.291 4.640 -0.028 0.000 0.201 121 D C 2.350 178.590 176.300 -0.099 0.000 0.980 121 D CA 3.434 57.390 54.000 -0.072 0.000 0.842 121 D CB 0.086 40.848 40.800 -0.062 0.000 0.948 121 D HN 0.002 8.303 8.370 -0.116 0.000 0.472 122 D N -0.792 119.492 120.400 -0.193 0.000 2.178 122 D HA -0.208 4.370 4.640 -0.103 0.000 0.201 122 D C 1.651 177.902 176.300 -0.082 0.000 0.980 122 D CA 2.614 56.507 54.000 -0.178 0.000 0.842 122 D CB 0.204 40.839 40.800 -0.276 0.000 0.948 122 D HN -0.295 7.914 8.370 -0.268 0.000 0.472 123 W N -2.216 118.987 121.300 -0.162 0.000 2.905 123 W HA 0.076 4.477 4.660 -0.433 0.000 0.251 123 W C 0.597 176.898 176.519 -0.363 0.000 1.305 123 W CA 0.499 57.618 57.345 -0.377 0.000 1.465 123 W CB -0.379 28.805 29.460 -0.460 0.000 1.122 123 W HN -0.572 7.447 8.180 -0.268 0.000 0.659 124 G N -1.959 106.839 108.800 -0.003 0.000 2.137 124 G HA2 -0.419 3.609 3.960 -0.006 0.000 0.237 124 G HA3 -0.419 3.523 3.960 -0.030 0.000 0.237 124 G C -0.984 173.931 174.900 0.025 0.000 1.002 124 G CA -0.104 44.990 45.100 -0.010 0.000 0.702 124 G HN -0.693 7.404 8.290 -0.005 0.190 0.515 125 E N 0.622 120.868 120.200 0.076 0.000 2.283 125 E HA 0.376 4.782 4.350 0.092 0.000 0.258 125 E C -1.772 174.905 176.600 0.128 0.000 0.893 125 E CA -1.476 54.997 56.400 0.122 0.000 0.798 125 E CB 1.088 30.915 29.700 0.210 0.000 1.242 125 E HN -0.113 8.303 8.360 0.093 0.000 0.414 126 T N -0.180 114.427 114.554 0.089 0.000 2.886 126 T HA 0.178 4.590 4.350 0.103 0.000 0.292 126 T C 0.142 174.871 174.700 0.047 0.000 1.012 126 T CA -1.319 60.829 62.100 0.081 0.000 0.982 126 T CB 2.155 71.067 68.868 0.074 0.000 1.018 126 T HN -0.073 8.211 8.240 0.073 0.000 0.451 127 C N 2.893 122.198 119.300 0.008 0.000 2.700 127 C HA 0.151 4.593 4.460 -0.030 0.000 0.397 127 C C 0.434 175.402 174.990 -0.036 0.000 1.301 127 C CA -0.264 58.721 59.018 -0.054 0.000 2.219 127 C CB 0.013 27.645 27.740 -0.180 0.000 2.699 127 C HN 0.453 8.692 8.230 0.014 0.000 0.669 128 K N 1.274 121.652 120.400 -0.036 0.000 2.502 128 K HA 0.008 4.329 4.320 0.002 0.000 0.211 128 K C 0.706 177.294 176.600 -0.019 0.000 1.259 128 K CA 0.630 56.909 56.287 -0.013 0.000 0.983 128 K CB 0.507 33.006 32.500 -0.001 0.000 1.054 128 K HN 0.264 8.489 8.250 -0.042 0.000 0.572 129 G N -0.470 108.305 108.800 -0.040 0.000 3.228 129 G HA2 0.065 4.013 3.960 -0.020 0.000 0.245 129 G HA3 0.065 4.006 3.960 -0.032 0.000 0.245 129 G C -0.131 174.732 174.900 -0.061 0.000 1.051 129 G CA -0.154 44.924 45.100 -0.036 0.000 0.809 129 G HN -0.078 8.180 8.290 -0.055 0.000 0.531 130 C N -0.663 118.564 119.300 -0.122 0.000 2.662 130 C HA 0.024 4.387 4.460 -0.162 0.000 0.420 130 C C 0.436 175.376 174.990 -0.083 0.000 1.314 130 C CA -1.245 57.651 59.018 -0.203 0.000 1.963 130 C CB 0.224 27.648 27.740 -0.527 0.000 2.686 130 C HN -0.581 7.570 8.230 -0.132 0.000 0.609 131 A N 3.805 126.612 122.820 -0.022 0.000 2.716 131 A HA 0.191 4.578 4.320 0.112 0.000 0.252 131 A C -1.647 176.001 177.584 0.107 0.000 1.144 131 A CA 0.085 52.162 52.037 0.067 0.000 0.995 131 A CB 1.040 20.059 19.000 0.032 0.000 1.252 131 A HN 0.203 8.320 8.150 -0.055 0.000 0.593 132 E N -1.294 118.982 120.200 0.126 0.000 2.331 132 E HA 0.198 4.622 4.350 0.123 0.000 0.275 132 E C 0.307 177.050 176.600 0.237 0.000 0.895 132 E CA -0.890 55.592 56.400 0.135 0.000 0.753 132 E CB 2.793 32.534 29.700 0.068 0.000 1.216 132 E HN -0.555 7.852 8.360 0.077 0.000 0.434 133 K N 4.825 125.344 120.400 0.198 0.000 2.074 133 K HA -0.342 4.130 4.320 0.253 0.000 0.209 133 K C 1.558 178.286 176.600 0.213 0.000 1.048 133 K CA 3.076 59.483 56.287 0.199 0.000 0.926 133 K CB -0.093 32.448 32.500 0.069 0.000 0.713 133 K HN 0.756 9.082 8.250 0.127 0.000 0.444 134 S N -4.260 111.518 115.700 0.129 0.000 2.419 134 S HA -0.234 4.290 4.470 0.089 0.000 0.233 134 S C 1.892 176.544 174.600 0.086 0.000 1.016 134 S CA 2.485 60.741 58.200 0.093 0.000 0.974 134 S CB -0.543 62.691 63.200 0.057 0.000 0.786 134 S HN -0.083 8.289 8.310 0.103 0.000 0.492 135 D N 1.712 122.153 120.400 0.068 0.000 2.183 135 D HA -0.156 4.476 4.640 -0.013 0.000 0.203 135 D C 1.585 177.847 176.300 -0.063 0.000 0.969 135 D CA 2.760 56.742 54.000 -0.029 0.000 0.842 135 D CB 0.028 40.762 40.800 -0.111 0.000 0.957 135 D HN -0.351 7.941 8.370 0.095 0.135 0.484 136 Y N -1.146 119.168 120.300 0.023 0.000 2.242 136 Y HA -0.327 4.243 4.550 0.033 0.000 0.291 136 Y C 2.310 178.232 175.900 0.036 0.000 1.137 136 Y CA 3.435 61.550 58.100 0.026 0.000 1.181 136 Y CB -0.218 38.248 38.460 0.009 0.000 0.989 136 Y HN -0.836 7.623 8.280 0.298 0.000 0.527 137 I N -1.102 119.580 120.570 0.187 0.000 2.226 137 I HA -0.648 3.597 4.170 0.124 0.000 0.245 137 I C 1.924 178.103 176.117 0.103 0.000 1.100 137 I CA 4.151 65.525 61.300 0.122 0.000 1.374 137 I CB -0.670 37.384 38.000 0.091 0.000 1.057 137 I HN -0.663 7.591 8.210 0.202 0.078 0.413 138 R N -0.852 119.694 120.500 0.076 0.000 2.073 138 R HA -0.399 3.975 4.340 0.057 0.000 0.234 138 R C 2.285 178.627 176.300 0.070 0.000 1.134 138 R CA 3.898 60.031 56.100 0.056 0.000 0.952 138 R CB -0.364 29.952 30.300 0.026 0.000 0.850 138 R HN -0.231 8.081 8.270 0.071 0.000 0.433 139 K N -1.051 119.390 120.400 0.069 0.000 2.147 139 K HA -0.219 4.151 4.320 0.082 0.000 0.205 139 K C 2.642 179.361 176.600 0.199 0.000 1.049 139 K CA 2.174 58.520 56.287 0.099 0.000 0.936 139 K CB -0.687 31.843 32.500 0.051 0.000 0.722 139 K HN -0.263 8.012 8.250 0.041 0.000 0.446 140 I N -0.992 119.713 120.570 0.224 0.000 2.163 140 I HA -0.512 3.996 4.170 0.563 0.000 0.240 140 I C 1.100 177.398 176.117 0.300 0.000 1.081 140 I CA 4.555 66.061 61.300 0.344 0.000 1.353 140 I CB 0.010 38.150 38.000 0.234 0.000 1.054 140 I HN 0.153 8.470 8.210 0.178 0.000 0.407 141 N N -0.337 118.468 118.700 0.174 0.000 2.364 141 N HA -0.315 4.500 4.740 0.126 0.000 0.183 141 N C 1.473 177.022 175.510 0.065 0.000 1.022 141 N CA 2.716 55.833 53.050 0.112 0.000 0.883 141 N CB -0.546 37.988 38.487 0.078 0.000 0.965 141 N HN -0.108 8.361 8.380 0.149 0.000 0.438 142 E N -1.388 118.853 120.200 0.070 0.000 2.204 142 E HA -0.166 4.185 4.350 0.002 0.000 0.194 142 E C 0.696 177.286 176.600 -0.017 0.000 0.989 142 E CA 2.278 58.694 56.400 0.028 0.000 0.824 142 E CB 0.415 30.142 29.700 0.044 0.000 0.756 142 E HN -0.217 8.177 8.360 0.098 0.025 0.477 143 L N -4.465 116.765 121.223 0.010 0.000 2.840 143 L HA 0.177 4.366 4.340 -0.252 0.000 0.249 143 L C 1.326 177.894 176.870 -0.503 0.000 1.119 143 L CA -0.188 54.567 54.840 -0.142 0.000 0.930 143 L CB 1.224 43.389 42.059 0.177 0.000 1.295 143 L HN -0.411 7.744 8.230 0.127 0.151 0.534 144 M N 2.387 121.813 119.600 -0.290 0.000 2.108 144 M HA -0.211 3.904 4.480 -0.607 0.000 0.261 144 M C -1.617 174.522 176.300 -0.268 0.000 1.066 144 M CA 6.267 61.412 55.300 -0.258 0.000 1.107 144 M CB -1.507 31.185 32.600 0.154 0.000 1.356 144 M HN 0.406 8.702 8.290 0.010 0.000 0.406 145 P HA -0.082 4.248 4.420 -0.149 0.000 0.229 145 P C 0.110 177.223 177.300 -0.312 0.000 1.160 145 P CA 1.840 64.820 63.100 -0.201 0.000 0.777 145 P CB -0.785 30.832 31.700 -0.138 0.000 0.814 146 K N -2.669 117.422 120.400 -0.516 0.000 2.116 146 K HA -0.128 3.864 4.320 -0.547 0.000 0.203 146 K C 0.944 177.024 176.600 -0.868 0.000 1.052 146 K CA 1.605 57.419 56.287 -0.789 0.000 0.952 146 K CB 0.792 32.582 32.500 -1.184 0.000 0.729 146 K HN -0.468 7.293 8.250 -0.535 0.168 0.446 147 Y N -5.888 114.086 120.300 -0.543 0.000 2.432 147 Y HA 0.095 4.438 4.550 -0.345 0.000 0.252 147 Y C -0.628 175.055 175.900 -0.361 0.000 1.097 147 Y CA -0.412 57.339 58.100 -0.582 0.000 1.250 147 Y CB 1.619 39.372 38.460 -1.177 0.000 1.245 147 Y HN -0.571 7.179 8.280 -0.883 0.000 0.522 148 A N -0.262 122.457 122.820 -0.169 0.000 3.410 148 A HA 0.567 4.937 4.320 0.083 0.000 0.276 148 A C -2.692 174.896 177.584 0.007 0.000 0.995 148 A CA -2.131 49.928 52.037 0.037 0.000 0.934 148 A CB -0.775 18.387 19.000 0.270 0.000 1.191 148 A HN 0.224 8.189 8.150 -0.307 0.000 0.511 149 P HA -0.307 4.093 4.420 -0.034 0.000 0.218 149 P C 1.021 178.328 177.300 0.011 0.000 1.146 149 P CA 1.612 64.701 63.100 -0.019 0.000 0.820 149 P CB 0.225 31.909 31.700 -0.027 0.000 0.778 150 K N -4.453 115.967 120.400 0.033 0.000 2.585 150 K HA -0.127 4.210 4.320 0.029 0.000 0.194 150 K C 0.293 176.925 176.600 0.053 0.000 1.037 150 K CA 2.182 58.495 56.287 0.043 0.000 0.964 150 K CB -0.825 31.707 32.500 0.053 0.000 0.787 150 K HN 0.280 8.524 8.250 0.039 0.029 0.488 151 A N -3.499 119.360 122.820 0.064 0.000 2.334 151 A HA 0.289 4.645 4.320 0.061 0.000 0.184 151 A C -0.164 177.459 177.584 0.065 0.000 1.594 151 A CA 0.384 52.468 52.037 0.077 0.000 1.162 151 A CB 0.873 19.951 19.000 0.129 0.000 1.426 151 A HN -0.129 7.865 8.150 0.060 0.192 0.494 152 A N -0.769 122.078 122.820 0.045 0.000 1.933 152 A HA -0.199 4.143 4.320 0.037 0.000 0.218 152 A C 0.518 178.109 177.584 0.013 0.000 1.175 152 A CA 1.325 53.375 52.037 0.021 0.000 0.628 152 A CB 0.454 19.443 19.000 -0.019 0.000 0.814 152 A HN -0.253 7.921 8.150 0.040 0.000 0.444 153 S N 0.304 116.010 115.700 0.010 0.000 2.562 153 S HA -0.064 4.407 4.470 0.001 0.000 0.281 153 S C -0.549 174.059 174.600 0.012 0.000 1.333 153 S CA 0.848 59.052 58.200 0.006 0.000 1.052 153 S CB 0.742 63.944 63.200 0.004 0.000 0.884 153 S HN -0.413 7.903 8.310 0.011 0.000 0.506 154 A N 3.561 126.386 122.820 0.009 0.000 2.406 154 A HA -0.040 4.288 4.320 0.013 0.000 0.243 154 A C 0.477 178.066 177.584 0.009 0.000 1.082 154 A CA -0.140 51.902 52.037 0.010 0.000 0.786 154 A CB 0.524 19.528 19.000 0.007 0.000 1.029 154 A HN 0.065 8.217 8.150 0.005 0.000 0.495 155 R N -0.424 120.081 120.500 0.009 0.000 2.801 155 R HA 0.043 4.388 4.340 0.007 0.000 0.273 155 R C -0.195 176.108 176.300 0.004 0.000 1.080 155 R CA -0.183 55.921 56.100 0.007 0.000 1.197 155 R CB -0.018 30.286 30.300 0.007 0.000 1.109 155 R HN 0.177 8.453 8.270 0.010 0.000 0.535 156 T N -1.697 112.859 114.554 0.003 0.000 2.993 156 T HA 0.092 4.444 4.350 0.002 0.000 0.312 156 T C -0.704 173.997 174.700 0.001 0.000 1.115 156 T CA -0.522 61.579 62.100 0.002 0.000 1.027 156 T CB 1.190 70.059 68.868 0.001 0.000 1.116 156 T HN -0.057 8.185 8.240 0.003 0.000 0.464 157 D N 5.264 125.664 120.400 0.001 0.000 2.309 157 D HA -0.010 4.630 4.640 0.000 0.000 0.212 157 D C -1.093 175.207 176.300 0.000 0.000 0.968 157 D CA 0.860 54.860 54.000 0.000 0.000 0.882 157 D CB 0.432 41.233 40.800 0.001 0.000 0.918 157 D HN 0.403 8.774 8.370 0.001 0.000 0.503 158 L N 0.000 121.223 121.223 0.000 0.000 0.000 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 158 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 158 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 158 L HN 0.000 8.175 8.230 0.000 0.055 0.000