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 2glo_1_A DATA FIRST_RESID 43 DATA SEQUENCE GSRRIFTPHF KLQVLESYRN DNDCKGNQRA TARKYNIHRR QIQKWLQCES DATA SEQUENCE NLRSSVANN 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 43 G C 0.000 174.903 174.900 0.005 0.000 0.946 43 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 44 S N 1.034 116.742 115.700 0.013 0.000 2.632 44 S HA 0.258 4.746 4.470 0.030 0.000 0.267 44 S C -0.691 173.947 174.600 0.063 0.000 1.276 44 S CA -0.361 57.862 58.200 0.037 0.000 0.998 44 S CB 0.852 64.082 63.200 0.050 0.000 0.953 44 S HN -0.322 7.990 8.310 0.004 0.000 0.547 45 R N 1.366 121.920 120.500 0.090 0.000 2.985 45 R HA 0.163 4.618 4.340 0.192 0.000 0.259 45 R C -1.442 174.947 176.300 0.148 0.000 1.815 45 R CA 0.208 56.391 56.100 0.138 0.000 1.278 45 R CB 0.630 30.985 30.300 0.093 0.000 1.403 45 R HN 0.345 8.656 8.270 0.070 0.000 0.534 46 R N 2.016 122.651 120.500 0.226 0.000 2.580 46 R HA 0.111 4.440 4.340 -0.019 0.000 0.267 46 R C -0.557 175.749 176.300 0.009 0.000 1.125 46 R CA -0.514 55.593 56.100 0.013 0.000 1.188 46 R CB 1.111 31.276 30.300 -0.225 0.000 1.155 46 R HN -0.105 8.416 8.270 0.418 0.000 0.586 47 I N -1.344 119.113 120.570 -0.187 0.000 2.256 47 I HA 0.129 4.312 4.170 0.022 0.000 0.294 47 I C -1.348 174.611 176.117 -0.264 0.000 1.127 47 I CA -0.009 61.218 61.300 -0.122 0.000 1.247 47 I CB -0.719 37.221 38.000 -0.100 0.000 1.460 47 I HN 0.013 8.067 8.210 -0.259 0.000 0.511 48 F N 9.008 128.907 119.950 -0.085 0.000 2.405 48 F HA 0.227 4.615 4.527 -0.232 0.000 0.355 48 F C -0.210 175.520 175.800 -0.117 0.000 1.121 48 F CA -0.904 57.018 58.000 -0.131 0.000 1.112 48 F CB 0.925 39.889 39.000 -0.059 0.000 1.126 48 F HN -0.370 8.137 8.300 0.345 0.000 0.481 49 T N 1.970 116.562 114.554 0.063 0.000 2.922 49 T HA 0.332 4.700 4.350 0.030 0.000 0.285 49 T C -0.254 174.457 174.700 0.018 0.000 1.005 49 T CA -3.457 58.678 62.100 0.058 0.000 1.061 49 T CB 0.277 69.210 68.868 0.109 0.000 1.007 49 T HN 0.236 8.480 8.240 0.007 0.000 0.502 50 P HA -0.153 4.129 4.420 -0.229 0.000 0.217 50 P C 1.385 178.661 177.300 -0.040 0.000 1.150 50 P CA 2.690 65.734 63.100 -0.094 0.000 0.832 50 P CB 0.006 31.675 31.700 -0.050 0.000 0.787 51 H N -1.750 117.311 119.070 -0.016 0.000 2.353 51 H HA -0.207 4.339 4.556 -0.017 0.000 0.300 51 H C 1.748 177.089 175.328 0.022 0.000 1.090 51 H CA 3.773 59.825 56.048 0.007 0.000 1.327 51 H CB -0.473 29.310 29.762 0.035 0.000 1.383 51 H HN 0.308 8.684 8.280 0.174 0.009 0.508 52 F N -0.129 119.623 119.950 -0.330 0.000 2.113 52 F HA -0.361 3.892 4.527 -0.457 0.000 0.297 52 F C 1.342 176.977 175.800 -0.275 0.000 1.103 52 F CA 3.368 61.182 58.000 -0.311 0.000 1.248 52 F CB 0.278 39.229 39.000 -0.081 0.000 0.999 52 F HN -0.793 7.517 8.300 0.152 0.080 0.475 53 K N -0.126 120.107 120.400 -0.279 0.000 2.044 53 K HA -0.446 3.375 4.320 -0.832 0.000 0.210 53 K C 2.446 178.899 176.600 -0.245 0.000 1.049 53 K CA 3.906 59.807 56.287 -0.644 0.000 0.927 53 K CB -0.183 31.654 32.500 -1.105 0.000 0.713 53 K HN 0.097 8.277 8.250 -0.116 0.000 0.443 54 L N -2.997 118.094 121.223 -0.221 0.000 2.275 54 L HA -0.242 4.069 4.340 -0.048 0.000 0.215 54 L C 2.114 178.873 176.870 -0.185 0.000 1.119 54 L CA 2.650 57.416 54.840 -0.123 0.000 0.790 54 L CB -0.524 41.494 42.059 -0.068 0.000 0.919 54 L HN 0.619 8.594 8.230 -0.230 0.118 0.443 55 Q N 0.619 120.194 119.800 -0.374 0.000 2.123 55 Q HA -0.223 3.978 4.340 -0.230 0.000 0.199 55 Q C 2.628 178.308 176.000 -0.534 0.000 0.966 55 Q CA 3.116 58.668 55.803 -0.418 0.000 0.845 55 Q CB 0.100 28.502 28.738 -0.559 0.000 0.907 55 Q HN -0.084 7.645 8.270 -0.456 0.268 0.439 56 V N 0.928 120.389 119.914 -0.755 0.000 2.270 56 V HA -0.525 2.803 4.120 -1.319 0.000 0.245 56 V C 1.881 177.859 176.094 -0.193 0.000 1.043 56 V CA 4.805 66.661 62.300 -0.739 0.000 1.014 56 V CB -0.034 31.543 31.823 -0.410 0.000 0.645 56 V HN 0.422 7.963 8.190 -0.744 0.203 0.447 57 L N -1.566 119.650 121.223 -0.012 0.000 2.046 57 L HA -0.474 4.080 4.340 0.358 0.000 0.208 57 L C 2.286 179.207 176.870 0.087 0.000 1.077 57 L CA 3.383 58.323 54.840 0.166 0.000 0.747 57 L CB -0.657 41.497 42.059 0.159 0.000 0.896 57 L HN 0.293 8.392 8.230 -0.035 0.110 0.432 58 E N -1.368 118.829 120.200 -0.005 0.000 2.031 58 E HA -0.446 3.894 4.350 -0.017 0.000 0.193 58 E C 2.552 179.157 176.600 0.010 0.000 0.994 58 E CA 3.172 59.566 56.400 -0.011 0.000 0.800 58 E CB -0.207 29.483 29.700 -0.016 0.000 0.752 58 E HN 0.358 8.557 8.360 -0.050 0.131 0.447 59 S N -0.359 115.362 115.700 0.034 0.000 2.353 59 S HA -0.290 4.241 4.470 0.101 0.000 0.222 59 S C 1.918 176.597 174.600 0.132 0.000 1.035 59 S CA 3.420 61.689 58.200 0.115 0.000 1.025 59 S CB -0.123 63.241 63.200 0.272 0.000 0.902 59 S HN -0.178 8.009 8.310 -0.022 0.109 0.440 60 Y N 3.084 123.376 120.300 -0.012 0.000 2.139 60 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 60 Y C 1.877 177.772 175.900 -0.009 0.000 1.179 60 Y CA 2.434 60.524 58.100 -0.016 0.000 1.161 60 Y CB -0.290 38.141 38.460 -0.050 0.000 0.970 60 Y HN 0.646 8.915 8.280 0.173 0.115 0.511 61 R N -6.645 113.706 120.500 -0.248 0.000 2.297 61 R HA -0.037 3.977 4.340 -0.545 0.000 0.197 61 R C -0.292 175.918 176.300 -0.151 0.000 0.943 61 R CA 0.964 56.865 56.100 -0.333 0.000 1.038 61 R CB 0.154 30.299 30.300 -0.258 0.000 0.957 61 R HN -0.173 7.844 8.270 -0.080 0.205 0.484 62 N N -3.860 114.801 118.700 -0.065 0.000 2.066 62 N HA 0.087 4.800 4.740 -0.045 0.000 0.232 62 N C -1.346 174.165 175.510 0.001 0.000 1.316 62 N CA 0.319 53.351 53.050 -0.031 0.000 0.847 62 N CB 3.344 41.820 38.487 -0.018 0.000 1.165 62 N HN -0.500 7.689 8.380 -0.036 0.169 0.471 63 D N 2.257 122.674 120.400 0.028 0.000 2.412 63 D HA -0.119 4.544 4.640 0.039 0.000 0.257 63 D C 0.423 176.744 176.300 0.034 0.000 1.217 63 D CA -0.241 53.787 54.000 0.047 0.000 0.897 63 D CB 0.962 41.815 40.800 0.088 0.000 1.132 63 D HN 0.137 8.407 8.370 0.036 0.122 0.493 64 N N 7.296 126.010 118.700 0.023 0.000 2.417 64 N HA -0.247 4.500 4.740 0.012 0.000 0.187 64 N C -0.176 175.348 175.510 0.024 0.000 1.027 64 N CA 2.506 55.567 53.050 0.017 0.000 0.891 64 N CB 0.222 38.716 38.487 0.012 0.000 0.956 64 N HN 0.462 8.854 8.380 0.021 0.000 0.442 65 D N -1.260 119.160 120.400 0.033 0.000 2.305 65 D HA -0.050 4.606 4.640 0.026 0.000 0.206 65 D C 0.357 176.689 176.300 0.053 0.000 0.974 65 D CA 2.034 56.055 54.000 0.035 0.000 0.871 65 D CB 0.588 41.406 40.800 0.029 0.000 0.947 65 D HN -0.263 8.357 8.370 0.036 -0.228 0.516 66 C N -3.843 115.504 119.300 0.078 0.000 3.836 66 C HA 0.207 4.722 4.460 0.090 0.000 0.470 66 C C -1.256 173.816 174.990 0.136 0.000 1.496 66 C CA -0.455 58.631 59.018 0.113 0.000 2.135 66 C CB 3.374 31.207 27.740 0.156 0.000 3.162 66 C HN -0.259 7.902 8.230 0.075 0.114 0.666 67 K N 3.105 123.554 120.400 0.081 0.000 2.397 67 K HA -0.497 4.126 4.320 -0.046 -0.331 0.263 67 K C 1.083 177.686 176.600 0.005 0.000 1.143 67 K CA 1.940 58.230 56.287 0.004 0.000 1.207 67 K CB -0.768 31.717 32.500 -0.025 0.000 0.804 67 K HN 0.153 8.336 8.250 0.070 0.110 0.494 68 G N 6.153 114.932 108.800 -0.035 0.000 2.194 68 G HA2 -0.438 3.492 3.960 -0.050 0.000 0.236 68 G HA3 -0.438 3.528 3.960 0.009 0.000 0.236 68 G C -1.281 173.729 174.900 0.183 0.000 0.987 68 G CA -0.230 44.885 45.100 0.025 0.000 0.635 68 G HN 0.460 8.632 8.290 -0.198 0.000 0.520 69 N N 0.288 119.158 118.700 0.283 0.000 2.296 69 N HA 0.275 5.096 4.740 0.137 0.000 0.294 69 N C -0.961 174.616 175.510 0.111 0.000 1.033 69 N CA -0.503 52.658 53.050 0.185 0.000 0.839 69 N CB 2.713 41.253 38.487 0.087 0.000 1.395 69 N HN 0.135 8.516 8.380 0.294 0.176 0.479 70 Q N 2.325 122.061 119.800 -0.106 0.000 2.204 70 Q HA -0.122 3.821 4.340 -0.662 0.000 0.198 70 Q C 1.571 177.430 176.000 -0.234 0.000 0.946 70 Q CA 4.321 59.900 55.803 -0.373 0.000 0.859 70 Q CB 0.602 29.082 28.738 -0.430 0.000 0.946 70 Q HN 0.537 8.775 8.270 -0.053 0.000 0.474 71 R N -0.721 119.693 120.500 -0.144 0.000 2.073 71 R HA -0.413 3.830 4.340 -0.162 0.000 0.234 71 R C 1.772 178.032 176.300 -0.066 0.000 1.134 71 R CA 3.955 59.985 56.100 -0.117 0.000 0.952 71 R CB -1.001 29.248 30.300 -0.085 0.000 0.850 71 R HN 0.445 8.648 8.270 -0.113 0.000 0.433 72 A N -1.929 120.875 122.820 -0.027 0.000 1.902 72 A HA -0.176 4.150 4.320 0.009 0.000 0.217 72 A C 1.879 179.489 177.584 0.044 0.000 1.181 72 A CA 2.755 54.800 52.037 0.014 0.000 0.623 72 A CB -1.083 17.938 19.000 0.034 0.000 0.818 72 A HN 0.272 8.407 8.150 -0.024 0.000 0.443 73 T N 1.020 115.601 114.554 0.045 0.000 2.746 73 T HA -0.391 4.082 4.350 0.204 0.000 0.267 73 T C 1.771 176.550 174.700 0.132 0.000 1.039 73 T CA 3.882 66.052 62.100 0.116 0.000 1.142 73 T CB -0.192 68.707 68.868 0.052 0.000 0.866 73 T HN -0.609 7.636 8.240 0.009 0.000 0.444 74 A N 1.569 124.389 122.820 -0.000 0.000 1.933 74 A HA -0.320 4.039 4.320 0.065 0.000 0.218 74 A C 1.956 179.590 177.584 0.083 0.000 1.175 74 A CA 3.049 55.095 52.037 0.015 0.000 0.628 74 A CB -0.704 18.227 19.000 -0.116 0.000 0.814 74 A HN -0.160 7.944 8.150 -0.077 0.000 0.444 75 R N -2.259 118.269 120.500 0.047 0.000 2.066 75 R HA -0.291 4.077 4.340 0.046 0.000 0.232 75 R C 2.411 178.750 176.300 0.066 0.000 1.131 75 R CA 3.085 59.213 56.100 0.047 0.000 0.955 75 R CB -0.007 30.303 30.300 0.018 0.000 0.851 75 R HN -0.139 8.038 8.270 0.018 0.104 0.432 76 K N -1.779 118.665 120.400 0.072 0.000 2.097 76 K HA -0.241 4.070 4.320 -0.015 0.000 0.206 76 K C 1.587 178.164 176.600 -0.037 0.000 1.049 76 K CA 2.564 58.859 56.287 0.013 0.000 0.933 76 K CB 0.348 32.856 32.500 0.015 0.000 0.717 76 K HN -0.161 8.033 8.250 0.085 0.107 0.442 77 Y N -4.697 115.654 120.300 0.086 0.000 2.457 77 Y HA -0.040 4.608 4.550 0.165 0.000 0.263 77 Y C -1.546 174.486 175.900 0.219 0.000 1.164 77 Y CA 0.425 58.626 58.100 0.168 0.000 1.274 77 Y CB 0.567 39.127 38.460 0.167 0.000 1.097 77 Y HN -0.403 8.046 8.280 0.314 0.020 0.523 78 N N -0.662 118.190 118.700 0.252 0.000 2.681 78 N HA -0.356 4.490 4.740 0.139 -0.023 0.259 78 N C -1.931 173.730 175.510 0.251 0.000 1.066 78 N CA 1.150 54.315 53.050 0.191 0.000 0.717 78 N CB -1.699 36.870 38.487 0.137 0.000 0.885 78 N HN -0.526 7.776 8.380 0.197 0.196 0.547 79 I N -6.872 113.847 120.570 0.249 0.000 3.458 79 I HA 0.451 4.804 4.170 0.305 0.000 0.316 79 I C -1.947 174.260 176.117 0.150 0.000 1.202 79 I CA -2.092 59.375 61.300 0.278 0.000 0.929 79 I CB 3.252 41.505 38.000 0.420 0.000 1.340 79 I HN 0.114 8.318 8.210 0.196 0.124 0.481 80 H N 1.629 120.700 119.070 0.001 0.000 2.505 80 H HA 0.265 4.789 4.556 -0.053 0.000 0.351 80 H C 0.950 176.157 175.328 -0.201 0.000 1.151 80 H CA 0.142 56.135 56.048 -0.090 0.000 1.339 80 H CB 2.003 31.704 29.762 -0.102 0.000 1.483 80 H HN 0.106 8.512 8.280 0.210 0.000 0.558 81 R N 3.376 123.497 120.500 -0.632 0.000 2.276 81 R HA -0.036 4.058 4.340 -0.410 0.000 0.196 81 R C 0.965 177.038 176.300 -0.378 0.000 0.961 81 R CA 1.729 57.549 56.100 -0.466 0.000 1.024 81 R CB -0.248 29.803 30.300 -0.415 0.000 0.940 81 R HN 0.532 8.068 8.270 -1.223 0.000 0.480 82 R N 0.254 120.631 120.500 -0.205 0.000 2.119 82 R HA -0.140 4.116 4.340 -0.140 0.000 0.222 82 R C 1.746 177.885 176.300 -0.269 0.000 1.088 82 R CA 2.540 58.586 56.100 -0.089 0.000 0.984 82 R CB -0.397 29.974 30.300 0.118 0.000 0.884 82 R HN -0.344 7.812 8.270 -0.125 0.039 0.447 83 Q N -0.552 118.996 119.800 -0.420 0.000 2.084 83 Q HA -0.250 3.674 4.340 -0.695 0.000 0.202 83 Q C 2.693 177.813 176.000 -1.467 0.000 0.978 83 Q CA 3.145 58.385 55.803 -0.939 0.000 0.844 83 Q CB -0.934 27.191 28.738 -1.023 0.000 0.898 83 Q HN 0.042 8.155 8.270 -0.261 0.000 0.426 84 I N -0.835 119.085 120.570 -1.083 0.000 2.226 84 I HA -0.537 3.154 4.170 -0.799 0.000 0.245 84 I C 2.118 177.968 176.117 -0.444 0.000 1.100 84 I CA 3.854 64.690 61.300 -0.773 0.000 1.374 84 I CB -0.673 36.931 38.000 -0.660 0.000 1.057 84 I HN -0.597 7.108 8.210 -0.842 0.000 0.413 85 Q N -0.888 118.679 119.800 -0.389 0.000 2.079 85 Q HA -0.298 3.948 4.340 -0.157 0.000 0.200 85 Q C 2.714 178.635 176.000 -0.132 0.000 0.974 85 Q CA 3.351 59.028 55.803 -0.211 0.000 0.840 85 Q CB -0.212 28.416 28.738 -0.183 0.000 0.898 85 Q HN -0.590 7.401 8.270 -0.445 0.011 0.430 86 K N -0.208 120.080 120.400 -0.188 0.000 2.025 86 K HA -0.232 4.074 4.320 -0.025 0.000 0.207 86 K C 2.926 179.582 176.600 0.093 0.000 1.049 86 K CA 2.504 58.753 56.287 -0.063 0.000 0.933 86 K CB -0.246 32.206 32.500 -0.080 0.000 0.714 86 K HN 0.169 8.043 8.250 -0.311 0.189 0.438 87 W N -1.665 119.602 121.300 -0.056 0.000 2.350 87 W HA -0.215 4.423 4.660 -0.037 0.000 0.289 87 W C 2.654 179.162 176.519 -0.018 0.000 1.215 87 W CA 1.318 58.638 57.345 -0.042 0.000 1.236 87 W CB -1.016 28.412 29.460 -0.054 0.000 1.130 87 W HN 0.587 8.470 8.180 -0.294 0.120 0.541 88 L N -1.722 119.612 121.223 0.185 0.000 2.083 88 L HA -0.398 4.033 4.340 0.151 0.000 0.209 88 L C 1.550 178.476 176.870 0.092 0.000 1.083 88 L CA 2.514 57.431 54.840 0.128 0.000 0.752 88 L CB -0.673 41.443 42.059 0.095 0.000 0.899 88 L HN -0.702 7.582 8.230 0.110 0.012 0.433 89 Q N -2.189 117.657 119.800 0.077 0.000 2.500 89 Q HA -0.192 4.175 4.340 0.044 0.000 0.213 89 Q C 0.480 176.519 176.000 0.064 0.000 0.974 89 Q CA 2.081 57.918 55.803 0.057 0.000 0.918 89 Q CB -0.146 28.617 28.738 0.042 0.000 0.980 89 Q HN -0.400 7.770 8.270 0.074 0.144 0.505 90 C N -3.202 116.151 119.300 0.088 0.000 3.774 90 C HA 0.132 4.623 4.460 0.051 0.000 0.290 90 C C -0.536 174.494 174.990 0.067 0.000 2.291 90 C CA -0.511 58.549 59.018 0.070 0.000 1.609 90 C CB 1.786 29.567 27.740 0.068 0.000 3.321 90 C HN -0.267 7.871 8.230 0.120 0.164 0.449 91 E N 2.702 122.954 120.200 0.087 0.000 2.118 91 E HA -0.451 3.933 4.350 0.073 0.010 0.195 91 E C 0.983 177.607 176.600 0.039 0.000 0.992 91 E CA 4.020 60.464 56.400 0.074 0.000 0.804 91 E CB -0.288 29.470 29.700 0.095 0.000 0.741 91 E HN 0.112 8.405 8.360 0.102 0.128 0.458 92 S N -1.973 113.748 115.700 0.035 0.000 2.383 92 S HA -0.366 4.115 4.470 0.019 0.000 0.229 92 S C 1.681 176.290 174.600 0.015 0.000 1.030 92 S CA 3.755 61.968 58.200 0.022 0.000 1.002 92 S CB -0.693 62.519 63.200 0.021 0.000 0.829 92 S HN 0.442 8.770 8.310 0.042 0.008 0.467 93 N N 1.971 120.681 118.700 0.017 0.000 2.270 93 N HA -0.122 4.623 4.740 0.007 0.000 0.181 93 N C 2.255 177.763 175.510 -0.003 0.000 1.016 93 N CA 2.321 55.376 53.050 0.008 0.000 0.870 93 N CB 0.007 38.501 38.487 0.012 0.000 0.979 93 N HN -0.646 7.621 8.380 0.025 0.127 0.431 94 L N 0.107 121.326 121.223 -0.008 0.000 2.046 94 L HA -0.449 3.862 4.340 -0.048 0.000 0.208 94 L C 1.873 178.733 176.870 -0.016 0.000 1.077 94 L CA 3.378 58.199 54.840 -0.031 0.000 0.747 94 L CB -0.585 41.444 42.059 -0.049 0.000 0.896 94 L HN -0.023 8.070 8.230 0.006 0.140 0.432 95 R N -1.870 118.629 120.500 -0.002 0.000 2.083 95 R HA -0.367 3.977 4.340 0.006 0.000 0.237 95 R C 2.505 178.807 176.300 0.003 0.000 1.137 95 R CA 3.884 59.986 56.100 0.004 0.000 0.951 95 R CB -0.040 30.265 30.300 0.008 0.000 0.851 95 R HN 0.030 8.301 8.270 0.003 0.000 0.434 96 S N -2.022 113.680 115.700 0.002 0.000 2.453 96 S HA -0.156 4.315 4.470 0.003 0.000 0.231 96 S C 1.931 176.530 174.600 -0.000 0.000 1.005 96 S CA 2.673 60.875 58.200 0.002 0.000 0.949 96 S CB -0.555 62.647 63.200 0.003 0.000 0.774 96 S HN -0.526 7.786 8.310 0.003 0.000 0.510 97 S N 1.620 117.317 115.700 -0.004 0.000 2.387 97 S HA -0.153 4.314 4.470 -0.005 0.000 0.226 97 S C 1.367 175.966 174.600 -0.003 0.000 1.026 97 S CA 3.136 61.331 58.200 -0.007 0.000 0.972 97 S CB 0.273 63.462 63.200 -0.019 0.000 0.814 97 S HN -0.473 7.692 8.310 -0.006 0.141 0.477 98 V N -0.357 119.558 119.914 0.002 0.000 3.461 98 V HA -0.073 4.054 4.120 0.013 0.000 0.267 98 V C -0.758 175.341 176.094 0.008 0.000 1.186 98 V CA -0.757 61.550 62.300 0.012 0.000 1.154 98 V CB 0.411 32.251 31.823 0.029 0.000 0.802 98 V HN -0.519 7.671 8.190 -0.000 0.000 0.474 99 A N -0.886 121.936 122.820 0.005 0.000 2.822 99 A HA -0.415 3.907 4.320 0.003 0.000 0.287 99 A C -1.584 176.002 177.584 0.004 0.000 1.479 99 A CA 1.337 53.376 52.037 0.003 0.000 0.779 99 A CB -2.016 16.984 19.000 0.001 0.000 1.022 99 A HN -0.284 7.685 8.150 0.004 0.184 0.532 100 N N -0.925 117.780 118.700 0.008 0.000 2.503 100 N HA 0.097 4.841 4.740 0.007 0.000 0.287 100 N C -1.820 173.698 175.510 0.012 0.000 1.096 100 N CA 0.116 53.172 53.050 0.010 0.000 0.936 100 N CB 2.529 41.023 38.487 0.012 0.000 1.570 100 N HN -0.617 7.753 8.380 0.010 0.016 0.504 101 N N 0.000 118.706 118.700 0.010 0.000 0.000 101 N HA 0.000 4.744 4.740 0.007 0.000 0.000 101 N CA 0.000 53.056 53.050 0.009 0.000 0.000 101 N CB 0.000 38.494 38.487 0.012 0.000 0.000 101 N HN 0.000 8.385 8.380 0.008 0.000 0.000