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 2l2m_1_A DATA FIRST_RESID 101 DATA SEQUENCE LCKNLLQEYA QKMNYAIPLY QCQKVETLGR VTQFTCTVEI GGIKYTGAAT DATA SEQUENCE RTKKDAEISA GRTALLAIQS 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 101 L HA 0.000 4.331 4.340 -0.014 0.000 0.000 101 L C 0.000 176.860 176.870 -0.017 0.000 0.000 101 L CA 0.000 54.829 54.840 -0.019 0.000 0.000 101 L CB 0.000 42.048 42.059 -0.019 0.000 0.000 102 C N 0.731 120.017 119.300 -0.023 0.000 2.429 102 C HA -0.352 4.094 4.460 -0.024 0.000 0.277 102 C C 1.540 176.525 174.990 -0.009 0.000 1.262 102 C CA 4.309 63.314 59.018 -0.021 0.000 1.733 102 C CB -0.284 27.441 27.740 -0.026 0.000 2.010 102 C HN 0.313 8.526 8.230 -0.028 0.000 0.483 103 K N -0.430 119.963 120.400 -0.013 0.000 2.097 103 K HA -0.249 4.083 4.320 0.019 0.000 0.206 103 K C 1.313 177.924 176.600 0.017 0.000 1.049 103 K CA 3.448 59.736 56.287 0.001 0.000 0.933 103 K CB -0.304 32.181 32.500 -0.025 0.000 0.717 103 K HN 0.324 8.558 8.250 -0.027 0.000 0.442 104 N N -0.376 118.328 118.700 0.008 0.000 2.142 104 N HA -0.227 4.525 4.740 0.020 0.000 0.186 104 N C 2.232 177.760 175.510 0.029 0.000 1.023 104 N CA 3.016 56.076 53.050 0.016 0.000 0.852 104 N CB -0.524 37.966 38.487 0.006 0.000 0.998 104 N HN -0.175 8.202 8.380 -0.004 0.000 0.424 105 L N 0.302 121.539 121.223 0.023 0.000 2.056 105 L HA -0.240 4.124 4.340 0.039 0.000 0.207 105 L C 2.383 179.293 176.870 0.068 0.000 1.078 105 L CA 3.076 57.936 54.840 0.033 0.000 0.749 105 L CB -0.125 41.937 42.059 0.006 0.000 0.901 105 L HN 0.024 8.260 8.230 0.010 0.000 0.433 106 L N -2.790 118.469 121.223 0.060 0.000 2.093 106 L HA -0.431 3.976 4.340 0.111 0.000 0.208 106 L C 1.951 178.922 176.870 0.169 0.000 1.085 106 L CA 3.081 57.986 54.840 0.107 0.000 0.755 106 L CB -0.709 41.396 42.059 0.078 0.000 0.904 106 L HN 0.194 8.445 8.230 0.035 0.000 0.435 107 Q N 0.120 119.987 119.800 0.111 0.000 2.050 107 Q HA -0.438 3.969 4.340 0.112 0.000 0.202 107 Q C 2.247 178.301 176.000 0.090 0.000 0.980 107 Q CA 3.669 59.530 55.803 0.097 0.000 0.840 107 Q CB -0.113 28.662 28.738 0.061 0.000 0.898 107 Q HN 0.129 8.370 8.270 0.080 0.077 0.424 108 E N -0.717 119.532 120.200 0.082 0.000 2.110 108 E HA -0.320 4.050 4.350 0.033 0.000 0.193 108 E C 2.347 178.993 176.600 0.077 0.000 0.988 108 E CA 2.787 59.224 56.400 0.062 0.000 0.804 108 E CB -0.159 29.573 29.700 0.054 0.000 0.745 108 E HN -0.255 8.152 8.360 0.078 0.000 0.458 109 Y N 0.798 121.102 120.300 0.007 0.000 2.114 109 Y HA -0.504 4.039 4.550 -0.011 0.000 0.284 109 Y C 1.168 177.068 175.900 0.001 0.000 1.143 109 Y CA 3.371 61.475 58.100 0.006 0.000 1.135 109 Y CB -0.052 38.424 38.460 0.027 0.000 0.980 109 Y HN -0.259 8.161 8.280 0.241 0.004 0.499 110 A N -2.592 120.270 122.820 0.071 0.000 1.908 110 A HA -0.483 3.814 4.320 -0.037 0.000 0.218 110 A C 2.271 179.784 177.584 -0.118 0.000 1.181 110 A CA 3.188 55.229 52.037 0.007 0.000 0.627 110 A CB -0.990 18.106 19.000 0.159 0.000 0.818 110 A HN 0.049 8.351 8.150 0.252 0.000 0.445 111 Q N -1.768 117.991 119.800 -0.069 0.000 2.050 111 Q HA -0.354 3.950 4.340 -0.061 0.000 0.202 111 Q C 3.468 179.376 176.000 -0.153 0.000 0.980 111 Q CA 3.027 58.782 55.803 -0.079 0.000 0.840 111 Q CB -0.005 28.712 28.738 -0.035 0.000 0.898 111 Q HN -0.024 8.234 8.270 -0.012 0.004 0.424 112 K N -0.990 119.296 120.400 -0.190 0.000 2.209 112 K HA -0.229 3.998 4.320 -0.155 0.000 0.204 112 K C 1.352 177.746 176.600 -0.345 0.000 1.048 112 K CA 2.568 58.724 56.287 -0.219 0.000 0.940 112 K CB -0.091 32.300 32.500 -0.182 0.000 0.729 112 K HN -0.345 7.738 8.250 -0.160 0.072 0.451 113 M N -4.386 114.888 119.600 -0.543 0.000 2.428 113 M HA 0.088 4.179 4.480 -0.649 0.000 0.239 113 M C -0.644 175.161 176.300 -0.825 0.000 1.121 113 M CA -0.692 54.109 55.300 -0.832 0.000 1.019 113 M CB 0.122 31.934 32.600 -1.314 0.000 1.485 113 M HN -0.492 7.329 8.290 -0.520 0.157 0.484 114 N N -4.529 113.917 118.700 -0.424 0.000 2.747 114 N HA -0.371 4.301 4.740 -0.113 0.000 0.249 114 N C -1.208 174.285 175.510 -0.029 0.000 1.107 114 N CA 1.445 54.377 53.050 -0.197 0.000 0.707 114 N CB -1.890 36.513 38.487 -0.141 0.000 1.054 114 N HN -0.327 7.649 8.380 -0.337 0.202 0.555 115 Y N -1.502 118.767 120.300 -0.052 0.000 2.519 115 Y HA 0.073 4.616 4.550 -0.012 0.000 0.324 115 Y C -0.736 175.165 175.900 0.002 0.000 1.214 115 Y CA -2.237 55.852 58.100 -0.019 0.000 1.260 115 Y CB 1.561 40.017 38.460 -0.008 0.000 1.311 115 Y HN 0.055 8.099 8.280 -0.187 0.123 0.505 116 A N 0.165 123.100 122.820 0.193 0.000 2.425 116 A HA 0.041 4.416 4.320 0.091 0.000 0.242 116 A C 0.008 177.663 177.584 0.118 0.000 1.077 116 A CA -0.448 51.655 52.037 0.111 0.000 0.781 116 A CB 0.449 19.491 19.000 0.069 0.000 1.020 116 A HN -0.024 8.232 8.150 0.177 0.000 0.494 117 I N -2.151 118.473 120.570 0.089 0.000 2.872 117 I HA -0.080 4.150 4.170 0.100 0.000 0.291 117 I C -1.834 174.346 176.117 0.105 0.000 1.216 117 I CA -1.280 60.075 61.300 0.091 0.000 1.424 117 I CB -0.479 37.563 38.000 0.069 0.000 1.351 117 I HN -0.049 8.204 8.210 0.072 0.000 0.592 118 P HA -0.033 4.645 4.420 0.145 -0.171 0.262 118 P C -0.847 176.526 177.300 0.122 0.000 1.182 118 P CA 0.065 63.244 63.100 0.133 0.000 0.761 118 P CB 0.447 32.229 31.700 0.135 0.000 0.795 119 L N 5.098 126.392 121.223 0.120 0.000 2.276 119 L HA 0.291 4.700 4.340 0.116 0.000 0.286 119 L C -1.147 175.809 176.870 0.143 0.000 1.024 119 L CA -0.977 53.929 54.840 0.110 0.000 0.826 119 L CB 1.146 43.242 42.059 0.062 0.000 1.211 119 L HN 0.100 8.401 8.230 0.118 0.000 0.422 120 Y N 6.658 126.981 120.300 0.039 0.000 2.320 120 Y HA 0.323 5.050 4.550 0.044 -0.150 0.334 120 Y C -1.296 174.624 175.900 0.033 0.000 1.055 120 Y CA -0.737 57.386 58.100 0.038 0.000 1.143 120 Y CB 1.433 39.913 38.460 0.034 0.000 1.193 120 Y HN 0.425 8.853 8.280 0.248 0.000 0.477 121 Q N 8.821 128.239 119.800 -0.638 0.000 2.323 121 Q HA 0.492 4.601 4.340 -0.385 0.000 0.271 121 Q C -2.189 173.422 176.000 -0.648 0.000 1.048 121 Q CA -1.498 54.004 55.803 -0.503 0.000 0.792 121 Q CB 4.250 32.858 28.738 -0.215 0.000 1.280 121 Q HN 0.850 8.755 8.270 -0.608 0.000 0.441 122 C N 3.815 122.847 119.300 -0.447 0.000 2.562 122 C HA 0.924 5.387 4.460 -0.223 -0.137 0.332 122 C C -1.263 173.691 174.990 -0.061 0.000 1.201 122 C CA -2.897 55.986 59.018 -0.225 0.000 1.803 122 C CB 3.780 31.471 27.740 -0.082 0.000 2.328 122 C HN 0.544 8.587 8.230 -0.311 0.000 0.500 123 Q N 1.679 121.486 119.800 0.011 0.000 2.295 123 Q HA 0.211 4.559 4.340 0.013 0.000 0.268 123 Q C -2.020 173.992 176.000 0.021 0.000 1.010 123 Q CA -0.413 55.396 55.803 0.011 0.000 0.856 123 Q CB 4.487 33.209 28.738 -0.026 0.000 1.349 123 Q HN 0.842 9.139 8.270 0.045 0.000 0.412 124 K N 7.596 127.979 120.400 -0.028 0.000 2.201 124 K HA 0.148 4.222 4.320 -0.410 0.000 0.278 124 K C -1.022 175.443 176.600 -0.225 0.000 1.027 124 K CA -0.225 55.920 56.287 -0.237 0.000 0.909 124 K CB 0.865 33.220 32.500 -0.242 0.000 1.062 124 K HN 0.326 8.575 8.250 -0.002 0.000 0.465 125 V N 8.240 127.980 119.914 -0.290 0.000 2.487 125 V HA 0.256 4.295 4.120 -0.134 0.000 0.298 125 V C -1.684 174.296 176.094 -0.189 0.000 1.028 125 V CA -0.834 61.358 62.300 -0.180 0.000 0.860 125 V CB 2.528 34.279 31.823 -0.120 0.000 0.991 125 V HN 0.948 8.874 8.190 -0.440 0.000 0.427 126 E N 5.961 126.082 120.200 -0.131 0.000 2.212 126 E HA 0.761 5.258 4.350 -0.115 -0.215 0.268 126 E C -0.656 175.903 176.600 -0.068 0.000 0.902 126 E CA -1.669 54.669 56.400 -0.104 0.000 0.779 126 E CB 3.317 32.962 29.700 -0.091 0.000 1.172 126 E HN 0.373 8.668 8.360 -0.109 0.000 0.409 127 T N -0.053 114.469 114.554 -0.055 0.000 2.923 127 T HA 0.292 4.619 4.350 -0.037 0.000 0.281 127 T C 1.536 176.218 174.700 -0.030 0.000 0.995 127 T CA -2.120 59.957 62.100 -0.038 0.000 0.985 127 T CB 1.372 70.222 68.868 -0.032 0.000 1.114 127 T HN 0.125 8.331 8.240 -0.057 0.000 0.548 128 L N -1.227 119.982 121.223 -0.023 0.000 2.362 128 L HA -0.132 4.196 4.340 -0.019 0.000 0.219 128 L C 0.617 177.478 176.870 -0.016 0.000 1.134 128 L CA 1.397 56.226 54.840 -0.019 0.000 0.807 128 L CB -0.297 41.753 42.059 -0.015 0.000 0.927 128 L HN 0.375 8.591 8.230 -0.023 0.000 0.447 129 G N -4.841 103.949 108.800 -0.016 0.000 3.233 129 G HA2 0.064 4.018 3.960 -0.011 0.000 0.227 129 G HA3 0.064 4.017 3.960 -0.011 0.000 0.227 129 G C -0.489 174.402 174.900 -0.014 0.000 1.175 129 G CA -0.798 44.294 45.100 -0.013 0.000 0.781 129 G HN -0.749 7.493 8.290 -0.018 0.037 0.542 130 R N -3.102 117.387 120.500 -0.019 0.000 3.332 130 R HA -0.548 3.777 4.340 -0.026 0.000 0.263 130 R C -1.254 175.033 176.300 -0.021 0.000 1.053 130 R CA 0.658 56.746 56.100 -0.020 0.000 0.705 130 R CB -3.060 27.233 30.300 -0.013 0.000 1.166 130 R HN -0.318 7.736 8.270 -0.021 0.203 0.427 131 V N -0.156 119.741 119.914 -0.028 0.000 2.350 131 V HA 0.154 4.263 4.120 -0.018 0.000 0.276 131 V C -0.477 175.585 176.094 -0.053 0.000 1.028 131 V CA -0.816 61.467 62.300 -0.028 0.000 0.860 131 V CB 1.280 33.090 31.823 -0.021 0.000 0.990 131 V HN -0.157 8.014 8.190 -0.031 0.000 0.453 132 T N 10.212 124.734 114.554 -0.053 0.000 2.780 132 T HA 0.215 4.596 4.350 -0.173 -0.134 0.294 132 T C -1.248 173.384 174.700 -0.113 0.000 0.949 132 T CA 0.628 62.659 62.100 -0.114 0.000 1.074 132 T CB 0.219 69.041 68.868 -0.077 0.000 0.910 132 T HN 0.491 8.716 8.240 -0.024 0.000 0.501 133 Q N 4.381 124.043 119.800 -0.230 0.000 2.418 133 Q HA 0.692 5.150 4.340 0.030 -0.100 0.282 133 Q C -2.411 173.406 176.000 -0.306 0.000 1.044 133 Q CA -1.818 53.906 55.803 -0.132 0.000 0.813 133 Q CB 4.033 32.746 28.738 -0.041 0.000 1.428 133 Q HN 0.627 8.711 8.270 -0.309 0.000 0.402 134 F N 0.756 120.714 119.950 0.013 0.000 2.469 134 F HA 0.690 5.344 4.527 0.010 -0.120 0.332 134 F C -0.234 175.576 175.800 0.016 0.000 1.103 134 F CA -1.402 56.608 58.000 0.016 0.000 0.979 134 F CB 3.435 42.451 39.000 0.027 0.000 1.137 134 F HN 0.836 9.317 8.300 0.303 0.000 0.463 135 T N -3.421 111.232 114.554 0.164 0.000 2.907 135 T HA 0.579 4.994 4.350 0.109 0.000 0.292 135 T C -1.330 173.415 174.700 0.075 0.000 1.043 135 T CA -1.766 60.392 62.100 0.097 0.000 1.003 135 T CB 2.695 71.585 68.868 0.036 0.000 1.084 135 T HN 0.816 9.141 8.240 0.141 0.000 0.483 136 C N 1.355 120.687 119.300 0.054 0.000 3.090 136 C HA 0.876 5.423 4.460 -0.133 -0.167 0.305 136 C C -1.774 173.209 174.990 -0.011 0.000 1.292 136 C CA -1.500 57.507 59.018 -0.018 0.000 1.482 136 C CB 4.555 32.368 27.740 0.123 0.000 1.897 136 C HN 0.701 8.974 8.230 0.070 0.000 0.469 137 T N 1.653 116.153 114.554 -0.090 0.000 2.923 137 T HA 0.523 5.036 4.350 0.062 -0.126 0.311 137 T C -2.080 172.630 174.700 0.017 0.000 1.183 137 T CA -1.271 60.825 62.100 -0.007 0.000 1.020 137 T CB 2.133 70.986 68.868 -0.026 0.000 1.165 137 T HN 0.897 8.976 8.240 -0.269 0.000 0.482 138 V N 6.365 126.352 119.914 0.121 0.000 2.444 138 V HA 0.594 5.024 4.120 0.151 -0.219 0.294 138 V C -1.829 174.357 176.094 0.154 0.000 1.022 138 V CA -1.762 60.640 62.300 0.170 0.000 0.850 138 V CB 2.733 34.693 31.823 0.228 0.000 0.992 138 V HN 0.814 8.991 8.190 0.148 0.102 0.426 139 E N 9.095 129.354 120.200 0.099 0.000 2.130 139 E HA 0.259 4.781 4.350 -0.001 -0.173 0.284 139 E C -1.437 175.233 176.600 0.116 0.000 1.018 139 E CA -1.196 55.236 56.400 0.054 0.000 0.817 139 E CB 1.650 31.354 29.700 0.006 0.000 1.078 139 E HN 0.704 9.015 8.360 0.091 0.104 0.396 140 I N 7.388 128.051 120.570 0.155 0.000 2.382 140 I HA 0.233 4.540 4.170 0.229 0.000 0.285 140 I C 0.526 176.756 176.117 0.188 0.000 1.007 140 I CA -2.278 59.170 61.300 0.246 0.000 1.142 140 I CB -0.250 37.983 38.000 0.389 0.000 1.289 140 I HN 0.797 8.955 8.210 0.089 0.106 0.453 141 G N 8.806 117.691 108.800 0.142 0.000 2.203 141 G HA2 -0.368 3.499 3.960 -0.155 0.000 0.263 141 G HA3 -0.368 3.532 3.960 -0.099 0.000 0.263 141 G C 0.098 174.847 174.900 -0.252 0.000 1.012 141 G CA 0.901 45.930 45.100 -0.117 0.000 0.749 141 G HN 0.713 9.108 8.290 0.175 0.000 0.512 142 G N -2.767 105.962 108.800 -0.119 0.000 2.157 142 G HA2 -0.443 3.652 3.960 -0.093 0.000 0.239 142 G HA3 -0.443 3.420 3.960 -0.162 0.000 0.239 142 G C -0.684 174.135 174.900 -0.136 0.000 0.982 142 G CA -0.247 44.776 45.100 -0.128 0.000 0.650 142 G HN 0.119 8.349 8.290 -0.043 0.034 0.527 143 I N 2.208 122.689 120.570 -0.147 0.000 2.328 143 I HA 0.006 4.020 4.170 -0.260 0.000 0.287 143 I C -1.090 174.751 176.117 -0.460 0.000 1.012 143 I CA -0.948 60.181 61.300 -0.286 0.000 1.195 143 I CB 0.913 38.743 38.000 -0.283 0.000 1.350 143 I HN -0.228 7.720 8.210 -0.086 0.211 0.464 144 K N 7.879 128.043 120.400 -0.394 0.000 2.297 144 K HA 0.027 4.361 4.320 -0.183 -0.124 0.286 144 K C -0.909 175.426 176.600 -0.441 0.000 1.053 144 K CA 0.230 56.339 56.287 -0.297 0.000 0.940 144 K CB 0.458 32.865 32.500 -0.155 0.000 1.019 144 K HN 0.506 8.572 8.250 -0.307 0.000 0.475 145 Y N 6.169 126.475 120.300 0.010 0.000 2.388 145 Y HA 0.205 4.758 4.550 0.005 0.000 0.328 145 Y C -0.991 174.917 175.900 0.014 0.000 0.963 145 Y CA -1.524 56.581 58.100 0.010 0.000 1.240 145 Y CB 1.166 39.633 38.460 0.011 0.000 1.118 145 Y HN 0.881 9.064 8.280 0.035 0.118 0.484 146 T N 6.867 121.497 114.554 0.126 0.000 2.799 146 T HA 0.185 4.576 4.350 0.069 0.000 0.286 146 T C -0.383 174.367 174.700 0.083 0.000 0.973 146 T CA -0.234 61.912 62.100 0.076 0.000 1.035 146 T CB 1.244 70.132 68.868 0.032 0.000 0.932 146 T HN 0.400 8.708 8.240 0.113 0.000 0.469 147 G N 4.367 113.214 108.800 0.078 0.000 2.547 147 G HA2 0.168 4.170 3.960 0.069 0.000 0.291 147 G HA3 0.168 4.255 3.960 0.081 -0.078 0.291 147 G C -1.655 173.280 174.900 0.058 0.000 1.211 147 G CA -0.808 44.336 45.100 0.072 0.000 0.950 147 G HN 0.263 8.598 8.290 0.076 0.000 0.504 148 A N -0.871 121.980 122.820 0.052 0.000 2.340 148 A HA 0.150 4.493 4.320 0.039 0.000 0.268 148 A C -0.857 176.760 177.584 0.055 0.000 1.100 148 A CA -0.409 51.655 52.037 0.045 0.000 0.803 148 A CB 1.717 20.740 19.000 0.037 0.000 1.043 148 A HN 0.034 8.215 8.150 0.051 0.000 0.488 149 A N 1.570 124.419 122.820 0.048 0.000 2.488 149 A HA 0.246 4.791 4.320 0.076 -0.179 0.249 149 A C 0.238 177.864 177.584 0.070 0.000 1.083 149 A CA 0.036 52.109 52.037 0.059 0.000 0.768 149 A CB 0.116 19.137 19.000 0.036 0.000 1.017 149 A HN 0.245 8.418 8.150 0.037 0.000 0.496 150 T N 1.375 115.993 114.554 0.107 0.000 2.858 150 T HA 0.431 4.828 4.350 0.078 0.000 0.285 150 T C 0.810 175.606 174.700 0.160 0.000 1.052 150 T CA -2.237 59.928 62.100 0.108 0.000 1.009 150 T CB 2.777 71.701 68.868 0.092 0.000 1.241 150 T HN 0.403 8.728 8.240 0.141 0.000 0.542 151 R N -0.616 119.966 120.500 0.136 0.000 2.119 151 R HA 0.019 4.465 4.340 0.177 0.000 0.222 151 R C 0.393 176.854 176.300 0.268 0.000 1.088 151 R CA 2.400 58.602 56.100 0.170 0.000 0.984 151 R CB 0.745 31.104 30.300 0.098 0.000 0.884 151 R HN 0.639 8.965 8.270 0.093 0.000 0.447 152 T N -7.302 107.330 114.554 0.128 0.000 2.924 152 T HA 0.396 4.610 4.350 -0.227 0.000 0.291 152 T C -0.625 173.886 174.700 -0.315 0.000 1.045 152 T CA -2.858 59.167 62.100 -0.125 0.000 1.015 152 T CB 3.420 72.215 68.868 -0.122 0.000 1.103 152 T HN -0.927 7.369 8.240 0.093 0.000 0.496 153 K N 2.141 122.034 120.400 -0.845 0.000 2.097 153 K HA -0.286 3.851 4.320 -0.306 0.000 0.205 153 K C 1.835 178.329 176.600 -0.177 0.000 1.050 153 K CA 3.489 59.445 56.287 -0.552 0.000 0.938 153 K CB -0.143 31.968 32.500 -0.649 0.000 0.718 153 K HN 0.555 8.133 8.250 -1.119 0.000 0.442 154 K N -2.367 117.928 120.400 -0.176 0.000 2.097 154 K HA -0.271 4.004 4.320 -0.076 0.000 0.206 154 K C 2.034 178.608 176.600 -0.044 0.000 1.049 154 K CA 3.643 59.875 56.287 -0.091 0.000 0.933 154 K CB -0.309 32.137 32.500 -0.090 0.000 0.717 154 K HN 0.049 8.150 8.250 -0.248 0.000 0.442 155 D N -0.576 119.802 120.400 -0.037 0.000 2.144 155 D HA -0.162 4.477 4.640 -0.002 0.000 0.200 155 D C 2.082 178.403 176.300 0.035 0.000 0.978 155 D CA 2.864 56.865 54.000 0.002 0.000 0.833 155 D CB -0.453 40.354 40.800 0.011 0.000 0.961 155 D HN -0.627 7.703 8.370 -0.067 0.000 0.470 156 A N 0.207 123.062 122.820 0.058 0.000 1.933 156 A HA -0.198 4.182 4.320 0.100 0.000 0.218 156 A C 1.703 179.366 177.584 0.131 0.000 1.175 156 A CA 2.888 54.989 52.037 0.108 0.000 0.628 156 A CB -0.390 18.708 19.000 0.163 0.000 0.814 156 A HN -0.190 7.903 8.150 0.031 0.075 0.444 157 E N -0.433 119.843 120.200 0.127 0.000 2.031 157 E HA -0.342 4.227 4.350 0.364 0.000 0.193 157 E C 2.051 178.696 176.600 0.075 0.000 0.994 157 E CA 3.118 59.611 56.400 0.154 0.000 0.800 157 E CB 0.069 29.775 29.700 0.010 0.000 0.752 157 E HN -0.237 8.068 8.360 0.076 0.100 0.447 158 I N -1.047 119.536 120.570 0.023 0.000 2.493 158 I HA -0.334 3.832 4.170 -0.007 0.000 0.254 158 I C 1.513 177.645 176.117 0.026 0.000 1.160 158 I CA 1.484 62.788 61.300 0.007 0.000 1.445 158 I CB -0.151 37.844 38.000 -0.009 0.000 1.086 158 I HN -0.492 7.725 8.210 0.012 0.000 0.433 159 S N 1.254 116.981 115.700 0.045 0.000 2.355 159 S HA -0.387 4.102 4.470 0.032 0.000 0.222 159 S C 1.607 176.243 174.600 0.061 0.000 1.031 159 S CA 4.013 62.241 58.200 0.048 0.000 0.993 159 S CB -0.280 62.953 63.200 0.056 0.000 0.859 159 S HN -0.305 7.932 8.310 0.052 0.103 0.453 160 A N 0.180 123.060 122.820 0.099 0.000 1.933 160 A HA -0.247 4.136 4.320 0.106 0.000 0.218 160 A C 2.054 179.699 177.584 0.103 0.000 1.175 160 A CA 2.947 55.058 52.037 0.123 0.000 0.628 160 A CB -0.694 18.420 19.000 0.190 0.000 0.814 160 A HN -0.112 8.109 8.150 0.118 0.000 0.444 161 G N -2.066 106.782 108.800 0.080 0.000 2.418 161 G HA2 -0.343 3.648 3.960 0.052 0.000 0.217 161 G HA3 -0.343 3.626 3.960 0.015 0.000 0.217 161 G C 1.294 176.193 174.900 -0.003 0.000 1.158 161 G CA 1.723 46.844 45.100 0.036 0.000 0.771 161 G HN 0.189 8.448 8.290 0.085 0.082 0.545 162 R N 1.824 122.322 120.500 -0.004 0.000 2.081 162 R HA -0.305 4.012 4.340 -0.037 0.000 0.235 162 R C 2.784 179.055 176.300 -0.047 0.000 1.131 162 R CA 3.809 59.894 56.100 -0.025 0.000 0.960 162 R CB -0.104 30.188 30.300 -0.014 0.000 0.856 162 R HN 0.034 8.204 8.270 0.012 0.107 0.436 163 T N 2.040 116.579 114.554 -0.024 0.000 2.708 163 T HA -0.414 3.906 4.350 -0.050 0.000 0.266 163 T C 1.662 176.267 174.700 -0.159 0.000 1.037 163 T CA 4.475 66.550 62.100 -0.041 0.000 1.146 163 T CB -0.160 68.729 68.868 0.035 0.000 0.865 163 T HN -0.213 8.032 8.240 0.008 0.000 0.435 164 A N 1.565 124.305 122.820 -0.134 0.000 1.877 164 A HA -0.281 3.566 4.320 -0.789 0.000 0.216 164 A C 1.587 178.933 177.584 -0.397 0.000 1.186 164 A CA 3.247 55.088 52.037 -0.327 0.000 0.620 164 A CB -0.538 18.458 19.000 -0.008 0.000 0.822 164 A HN -0.062 8.075 8.150 -0.022 0.000 0.443 165 L N -0.975 120.123 121.223 -0.209 0.000 2.017 165 L HA -0.321 3.896 4.340 -0.204 0.000 0.208 165 L C 2.039 178.780 176.870 -0.215 0.000 1.073 165 L CA 3.148 57.876 54.840 -0.187 0.000 0.745 165 L CB -0.121 41.875 42.059 -0.104 0.000 0.894 165 L HN -0.213 7.939 8.230 -0.130 0.000 0.432 166 L N -2.488 118.624 121.223 -0.184 0.000 2.083 166 L HA -0.492 3.773 4.340 -0.125 0.000 0.209 166 L C 2.140 178.889 176.870 -0.202 0.000 1.083 166 L CA 3.080 57.827 54.840 -0.155 0.000 0.752 166 L CB -0.635 41.359 42.059 -0.107 0.000 0.899 166 L HN -0.061 8.073 8.230 -0.159 0.000 0.433 167 A N -1.017 121.612 122.820 -0.318 0.000 1.933 167 A HA -0.243 3.955 4.320 -0.203 0.000 0.218 167 A C 1.965 179.345 177.584 -0.340 0.000 1.175 167 A CA 2.881 54.698 52.037 -0.367 0.000 0.628 167 A CB -0.541 18.034 19.000 -0.710 0.000 0.814 167 A HN -0.283 7.647 8.150 -0.366 0.000 0.444 168 I N -3.404 116.908 120.570 -0.430 0.000 2.439 168 I HA -0.260 3.694 4.170 -0.360 0.000 0.251 168 I C 1.510 177.456 176.117 -0.285 0.000 1.139 168 I CA 1.386 62.435 61.300 -0.419 0.000 1.438 168 I CB -0.482 37.147 38.000 -0.618 0.000 1.085 168 I HN -0.349 7.471 8.210 -0.493 0.094 0.427 169 Q N -2.694 116.978 119.800 -0.214 0.000 2.360 169 Q HA 0.035 4.308 4.340 -0.110 0.000 0.202 169 Q C 0.384 176.331 176.000 -0.088 0.000 0.915 169 Q CA -0.601 55.126 55.803 -0.128 0.000 0.943 169 Q CB 0.349 29.024 28.738 -0.105 0.000 1.064 169 Q HN -0.325 7.709 8.270 -0.233 0.096 0.511 170 S N 0.000 115.642 115.700 -0.097 0.000 2.498 170 S HA 0.000 4.440 4.470 -0.050 0.000 0.327 170 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 170 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 170 S HN 0.000 8.037 8.310 -0.137 0.190 0.517