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 2mss_1_A DATA FIRST_RESID 110 DATA SEQUENCE KIFVGGLSVN TTVEDVKHYF EQFGKVDDAM LMFDKTTNRH RGFGFVTFES DATA SEQUENCE EDIVEKVCEI HFHEINNKMV ECKKA 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 110 K HA 0.000 4.144 4.320 -0.293 0.000 0.000 110 K C 0.000 176.482 176.600 -0.196 0.000 0.000 110 K CA 0.000 56.174 56.287 -0.188 0.000 0.000 110 K CB 0.000 32.472 32.500 -0.047 0.000 0.000 111 I N -6.551 113.867 120.570 -0.253 0.000 3.062 111 I HA 0.244 4.472 4.170 -0.104 -0.120 0.316 111 I C -2.062 174.120 176.117 0.108 0.000 1.041 111 I CA -1.700 59.519 61.300 -0.136 0.000 1.069 111 I CB 2.439 40.278 38.000 -0.268 0.000 1.300 111 I HN 0.326 8.223 8.210 -0.295 0.136 0.518 112 F N 1.008 120.915 119.950 -0.072 0.000 2.593 112 F HA 0.874 5.476 4.527 -0.115 -0.145 0.320 112 F C -2.356 173.346 175.800 -0.164 0.000 1.060 112 F CA -2.442 55.498 58.000 -0.100 0.000 0.940 112 F CB 4.652 43.630 39.000 -0.037 0.000 1.268 112 F HN 0.603 9.031 8.300 0.149 -0.038 0.475 113 V N -2.457 116.862 119.914 -0.992 0.000 3.087 113 V HA 0.940 5.175 4.120 -0.060 -0.151 0.306 113 V C -1.841 173.890 176.094 -0.604 0.000 1.187 113 V CA -3.191 58.846 62.300 -0.438 0.000 0.999 113 V CB 3.283 34.982 31.823 -0.207 0.000 1.049 113 V HN 0.071 7.018 8.190 -2.071 0.000 0.431 114 G N -1.268 107.442 108.800 -0.149 0.000 2.690 114 G HA2 0.551 4.612 3.960 -0.181 0.000 0.291 114 G HA3 0.551 4.588 3.960 0.128 0.000 0.291 114 G C -1.474 173.374 174.900 -0.087 0.000 1.403 114 G CA -0.949 44.110 45.100 -0.068 0.000 0.864 114 G HN 0.083 8.345 8.290 -0.047 0.000 0.480 115 G N -1.278 107.462 108.800 -0.100 0.000 2.194 115 G HA2 -0.407 3.502 3.960 -0.085 0.000 0.236 115 G HA3 -0.407 3.486 3.960 -0.112 0.000 0.236 115 G C -0.153 174.648 174.900 -0.165 0.000 0.987 115 G CA 0.131 45.163 45.100 -0.113 0.000 0.635 115 G HN -0.271 7.966 8.290 -0.089 0.000 0.520 116 L N 0.678 121.758 121.223 -0.238 0.000 2.891 116 L HA -0.319 3.871 4.340 -0.250 0.000 0.290 116 L C 0.019 176.778 176.870 -0.185 0.000 1.093 116 L CA 0.318 54.987 54.840 -0.284 0.000 1.108 116 L CB -2.393 39.358 42.059 -0.513 0.000 1.488 116 L HN -0.672 7.325 8.230 -0.263 0.076 0.447 117 S N 2.098 117.733 115.700 -0.109 0.000 2.906 117 S HA -0.305 4.152 4.470 -0.021 0.000 0.254 117 S C 0.139 174.770 174.600 0.052 0.000 1.432 117 S CA 1.057 59.239 58.200 -0.029 0.000 0.997 117 S CB 0.798 63.979 63.200 -0.032 0.000 0.928 117 S HN -0.378 7.853 8.310 -0.132 0.000 0.553 118 V N 0.471 120.431 119.914 0.077 0.000 4.089 118 V HA -0.072 4.176 4.120 0.213 0.000 0.267 118 V C 1.500 177.655 176.094 0.102 0.000 0.997 118 V CA 0.257 62.630 62.300 0.122 0.000 0.788 118 V CB 0.013 31.875 31.823 0.065 0.000 1.175 118 V HN -0.008 8.212 8.190 0.051 0.000 0.383 119 N N -2.159 116.563 118.700 0.037 0.000 2.596 119 N HA -0.417 4.300 4.740 -0.038 0.000 0.235 119 N C -0.900 174.635 175.510 0.042 0.000 1.174 119 N CA 2.010 55.062 53.050 0.003 0.000 0.975 119 N CB -0.155 38.334 38.487 0.003 0.000 1.200 119 N HN 0.502 8.891 8.380 0.015 0.000 0.603 120 T N 1.545 116.188 114.554 0.148 0.000 2.919 120 T HA 0.061 4.676 4.350 0.111 -0.198 0.302 120 T C -0.596 174.352 174.700 0.414 0.000 1.031 120 T CA 2.200 64.434 62.100 0.223 0.000 1.127 120 T CB 0.744 69.718 68.868 0.176 0.000 0.952 120 T HN 0.218 8.235 8.240 0.169 0.324 0.540 121 T N 4.593 119.316 114.554 0.281 0.000 2.903 121 T HA 0.250 4.895 4.350 0.492 0.000 0.299 121 T C 0.753 175.618 174.700 0.276 0.000 1.093 121 T CA -2.314 59.965 62.100 0.299 0.000 1.002 121 T CB 2.354 71.248 68.868 0.043 0.000 1.127 121 T HN 0.607 9.377 8.240 0.177 -0.424 0.488 122 V N 7.493 127.583 119.914 0.295 0.000 2.252 122 V HA -0.491 3.710 4.120 0.134 0.000 0.255 122 V C 1.025 177.201 176.094 0.136 0.000 1.071 122 V CA 4.995 67.400 62.300 0.173 0.000 1.050 122 V CB 0.181 32.103 31.823 0.165 0.000 0.654 122 V HN 0.627 9.043 8.190 0.377 0.000 0.448 123 E N -1.598 118.685 120.200 0.138 0.000 2.301 123 E HA -0.494 3.948 4.350 0.152 0.000 0.202 123 E C 1.973 178.744 176.600 0.285 0.000 1.017 123 E CA 2.847 59.343 56.400 0.160 0.000 0.831 123 E CB -0.458 29.309 29.700 0.111 0.000 0.742 123 E HN 0.234 8.671 8.360 0.124 -0.003 0.491 124 D N -0.690 119.846 120.400 0.228 0.000 2.106 124 D HA -0.135 4.964 4.640 0.765 0.000 0.203 124 D C 2.339 178.476 176.300 -0.271 0.000 0.977 124 D CA 3.282 57.436 54.000 0.256 0.000 0.844 124 D CB -0.147 40.702 40.800 0.081 0.000 1.002 124 D HN 0.663 8.906 8.370 0.162 0.224 0.461 125 V N 0.984 120.773 119.914 -0.208 0.000 2.307 125 V HA -0.364 3.373 4.120 -0.638 0.000 0.245 125 V C 1.691 177.676 176.094 -0.182 0.000 1.045 125 V CA 3.500 65.613 62.300 -0.311 0.000 1.024 125 V CB -0.228 31.575 31.823 -0.032 0.000 0.651 125 V HN -0.755 7.393 8.190 -0.070 0.000 0.449 126 K N -0.084 120.323 120.400 0.012 0.000 2.020 126 K HA -0.426 4.006 4.320 0.187 0.000 0.212 126 K C 1.614 178.244 176.600 0.051 0.000 1.050 126 K CA 3.725 60.075 56.287 0.105 0.000 0.929 126 K CB -0.202 32.378 32.500 0.134 0.000 0.714 126 K HN 0.321 8.497 8.250 0.045 0.101 0.443 127 H N -1.782 117.333 119.070 0.075 0.000 2.457 127 H HA -0.093 4.754 4.556 0.056 -0.257 0.294 127 H C 2.324 177.686 175.328 0.057 0.000 1.064 127 H CA 2.149 58.232 56.048 0.059 0.000 1.330 127 H CB -0.511 29.279 29.762 0.047 0.000 1.395 127 H HN -0.567 7.794 8.280 0.136 0.000 0.541 128 Y N 1.202 120.814 120.300 -1.148 0.000 2.117 128 Y HA -0.413 3.825 4.550 -0.521 0.000 0.277 128 Y C 1.947 177.639 175.900 -0.347 0.000 1.104 128 Y CA 3.373 60.953 58.100 -0.866 0.000 1.089 128 Y CB 0.369 38.050 38.460 -1.299 0.000 0.999 128 Y HN -0.450 7.056 8.280 -1.054 0.142 0.480 129 F N -3.304 116.577 119.950 -0.114 0.000 2.451 129 F HA -0.264 4.096 4.527 -0.278 0.000 0.299 129 F C 1.842 177.566 175.800 -0.126 0.000 1.101 129 F CA 1.776 59.628 58.000 -0.246 0.000 1.436 129 F CB -1.062 37.679 39.000 -0.433 0.000 1.074 129 F HN 0.322 8.194 8.300 -0.714 0.000 0.553 130 E N 0.229 120.488 120.200 0.099 0.000 2.118 130 E HA -0.429 4.145 4.350 0.113 -0.156 0.195 130 E C 1.066 177.693 176.600 0.044 0.000 0.992 130 E CA 2.893 59.347 56.400 0.090 0.000 0.804 130 E CB -0.211 29.549 29.700 0.100 0.000 0.741 130 E HN -0.142 8.200 8.360 0.049 0.047 0.458 131 Q N -4.419 115.394 119.800 0.020 0.000 2.435 131 Q HA -0.168 4.116 4.340 -0.093 0.000 0.207 131 Q C 1.236 177.081 176.000 -0.258 0.000 0.956 131 Q CA 1.809 57.541 55.803 -0.118 0.000 0.917 131 Q CB -0.090 28.541 28.738 -0.179 0.000 0.997 131 Q HN -0.497 7.796 8.270 0.052 0.008 0.497 132 F N -0.920 118.905 119.950 -0.209 0.000 2.446 132 F HA 0.102 4.530 4.527 -0.165 0.000 0.292 132 F C -0.204 175.456 175.800 -0.233 0.000 1.096 132 F CA 1.265 59.128 58.000 -0.229 0.000 1.438 132 F CB 1.878 40.717 39.000 -0.269 0.000 1.107 132 F HN -0.304 7.954 8.300 0.201 0.162 0.546 133 G N -4.661 104.095 108.800 -0.073 0.000 2.761 133 G HA2 0.367 4.403 3.960 0.127 0.000 0.296 133 G HA3 0.367 4.446 3.960 0.198 0.000 0.296 133 G C -1.239 173.770 174.900 0.182 0.000 1.416 133 G CA 0.135 45.290 45.100 0.091 0.000 1.105 133 G HN -0.206 7.842 8.290 -0.055 0.209 0.565 134 K N 5.064 125.569 120.400 0.174 0.000 2.303 134 K HA -0.464 3.921 4.320 0.108 0.000 0.208 134 K C -0.202 176.516 176.600 0.196 0.000 1.035 134 K CA 2.301 58.681 56.287 0.153 0.000 0.934 134 K CB -0.091 32.496 32.500 0.144 0.000 0.759 134 K HN 0.095 8.437 8.250 0.152 0.000 0.490 135 V N -2.231 117.875 119.914 0.321 0.000 5.771 135 V HA -0.293 4.290 4.120 0.536 -0.141 0.180 135 V C 0.687 176.919 176.094 0.231 0.000 0.710 135 V CA 1.165 63.686 62.300 0.368 0.000 0.522 135 V CB -1.551 30.456 31.823 0.307 0.000 0.231 135 V HN -0.347 8.034 8.190 0.441 0.073 0.424 136 D N 1.254 121.765 120.400 0.186 0.000 2.218 136 D HA -0.159 4.550 4.640 0.115 0.000 0.204 136 D C -0.572 175.804 176.300 0.128 0.000 0.976 136 D CA 2.323 56.401 54.000 0.129 0.000 0.853 136 D CB 0.634 41.493 40.800 0.098 0.000 0.939 136 D HN -0.117 8.370 8.370 0.194 0.000 0.481 137 D N -1.537 118.955 120.400 0.153 0.000 2.879 137 D HA 0.219 4.937 4.640 0.129 0.000 0.236 137 D C -2.374 174.042 176.300 0.195 0.000 1.171 137 D CA -0.398 53.689 54.000 0.145 0.000 0.868 137 D CB 3.056 43.923 40.800 0.112 0.000 1.598 137 D HN -0.796 7.651 8.370 0.179 0.031 0.497 138 A N 1.346 124.278 122.820 0.186 0.000 2.855 138 A HA 0.280 4.756 4.320 0.259 0.000 0.313 138 A C -1.994 175.695 177.584 0.175 0.000 1.173 138 A CA -0.785 51.383 52.037 0.218 0.000 0.753 138 A CB 0.736 19.870 19.000 0.225 0.000 1.200 138 A HN 0.220 8.464 8.150 0.157 0.000 0.442 139 M N 2.374 122.081 119.600 0.179 0.000 2.267 139 M HA 0.251 4.823 4.480 0.154 0.000 0.303 139 M C -1.856 174.498 176.300 0.089 0.000 1.164 139 M CA -0.167 55.230 55.300 0.162 0.000 1.060 139 M CB 2.300 35.032 32.600 0.219 0.000 1.455 139 M HN 0.323 8.643 8.290 0.204 0.092 0.483 140 L N -0.259 121.003 121.223 0.065 0.000 2.482 140 L HA 0.221 4.377 4.340 -0.306 0.000 0.263 140 L C -1.806 174.926 176.870 -0.230 0.000 0.957 140 L CA -0.312 54.422 54.840 -0.178 0.000 0.836 140 L CB 4.643 46.619 42.059 -0.137 0.000 1.324 140 L HN 0.010 8.325 8.230 0.142 0.000 0.406 141 M N 2.302 121.534 119.600 -0.613 0.000 2.043 141 M HA 0.204 4.574 4.480 -0.182 0.000 0.322 141 M C -1.879 173.930 176.300 -0.818 0.000 0.962 141 M CA -1.815 53.103 55.300 -0.637 0.000 0.927 141 M CB -0.144 31.722 32.600 -1.224 0.000 1.466 141 M HN 0.028 7.819 8.290 -0.763 0.041 0.412 142 F N 2.628 122.375 119.950 -0.338 0.000 2.371 142 F HA 0.042 4.412 4.527 -0.262 0.000 0.329 142 F C 0.625 176.295 175.800 -0.217 0.000 1.107 142 F CA -0.628 57.222 58.000 -0.249 0.000 1.137 142 F CB 1.221 40.132 39.000 -0.148 0.000 1.214 142 F HN 0.200 8.829 8.300 0.548 0.000 0.536 143 D N 1.751 122.156 120.400 0.009 0.000 2.364 143 D HA -0.199 4.430 4.640 -0.018 0.000 0.236 143 D C 0.291 176.613 176.300 0.037 0.000 1.221 143 D CA 0.615 54.621 54.000 0.010 0.000 0.891 143 D CB 1.333 42.155 40.800 0.036 0.000 1.190 143 D HN -0.164 8.219 8.370 0.021 0.000 0.449 144 K N 0.808 121.228 120.400 0.035 0.000 2.710 144 K HA -0.305 4.035 4.320 0.033 0.000 0.345 144 K C 0.221 176.831 176.600 0.016 0.000 0.767 144 K CA 1.946 58.251 56.287 0.030 0.000 0.916 144 K CB 0.257 32.776 32.500 0.032 0.000 0.556 144 K HN 0.125 8.400 8.250 0.041 0.000 0.910 145 T N -0.974 113.584 114.554 0.007 0.000 2.327 145 T HA -0.247 4.097 4.350 -0.011 0.000 0.228 145 T C 0.818 175.511 174.700 -0.011 0.000 1.459 145 T CA 2.877 64.974 62.100 -0.007 0.000 1.258 145 T CB -0.648 68.215 68.868 -0.008 0.000 0.865 145 T HN -0.061 8.185 8.240 0.010 0.000 0.390 146 T N -4.238 110.305 114.554 -0.018 0.000 3.219 146 T HA -0.078 4.257 4.350 -0.025 0.000 0.249 146 T C -0.504 174.180 174.700 -0.027 0.000 1.099 146 T CA 0.095 62.178 62.100 -0.030 0.000 0.988 146 T CB -0.825 68.014 68.868 -0.049 0.000 0.999 146 T HN -0.317 7.912 8.240 -0.019 0.000 0.550 147 N N 2.485 121.183 118.700 -0.002 0.000 3.058 147 N HA -0.259 4.508 4.740 0.009 -0.022 0.317 147 N C -0.804 174.736 175.510 0.049 0.000 1.266 147 N CA 1.036 54.098 53.050 0.020 0.000 1.145 147 N CB -1.592 36.914 38.487 0.032 0.000 1.426 147 N HN 0.122 8.295 8.380 0.003 0.208 0.561 148 R N -1.747 118.781 120.500 0.046 0.000 2.276 148 R HA -0.064 4.340 4.340 0.107 0.000 0.196 148 R C 1.030 177.413 176.300 0.138 0.000 0.961 148 R CA 1.114 57.266 56.100 0.087 0.000 1.024 148 R CB -0.260 30.078 30.300 0.064 0.000 0.940 148 R HN 0.597 8.765 8.270 0.003 0.104 0.480 149 H N -1.321 117.754 119.070 0.008 0.000 2.426 149 H HA -0.327 4.231 4.556 0.003 0.000 0.298 149 H C 0.421 175.743 175.328 -0.010 0.000 1.107 149 H CA 1.950 58.000 56.048 0.003 0.000 1.298 149 H CB 0.494 30.262 29.762 0.011 0.000 1.377 149 H HN -0.294 8.031 8.280 0.155 0.048 0.519 150 R N -4.089 116.470 120.500 0.099 0.000 3.482 150 R HA 0.107 4.433 4.340 -0.023 0.000 0.231 150 R C -1.861 174.383 176.300 -0.093 0.000 1.451 150 R CA -0.554 55.548 56.100 0.003 0.000 0.961 150 R CB 3.700 34.027 30.300 0.045 0.000 1.579 150 R HN -0.930 7.387 8.270 0.117 0.024 0.491 151 G N -2.394 106.311 108.800 -0.158 0.000 2.542 151 G HA2 -0.049 3.625 3.960 -0.583 0.000 0.391 151 G HA3 -0.049 3.581 3.960 -0.517 0.020 0.391 151 G C -2.482 172.130 174.900 -0.481 0.000 1.551 151 G CA -0.210 44.620 45.100 -0.451 0.000 0.946 151 G HN -0.196 8.063 8.290 -0.052 0.000 0.662 152 F N 0.171 119.888 119.950 -0.388 0.000 2.482 152 F HA 1.024 5.332 4.527 -0.690 -0.196 0.331 152 F C -1.171 174.105 175.800 -0.872 0.000 1.115 152 F CA -4.003 53.593 58.000 -0.674 0.000 0.955 152 F CB 1.883 40.562 39.000 -0.535 0.000 1.136 152 F HN -0.265 6.950 8.300 -1.809 0.000 0.452 153 G N 0.754 109.067 108.800 -0.813 0.000 2.537 153 G HA2 0.343 4.099 3.960 -0.452 0.000 0.323 153 G HA3 0.343 4.123 3.960 -0.426 -0.076 0.323 153 G C -2.812 171.583 174.900 -0.840 0.000 1.207 153 G CA -1.974 42.756 45.100 -0.617 0.000 0.976 153 G HN 0.401 8.062 8.290 -0.859 0.113 0.487 154 F N -1.666 118.248 119.950 -0.060 0.000 2.610 154 F HA 0.591 5.232 4.527 -0.054 -0.146 0.355 154 F C -0.792 175.032 175.800 0.039 0.000 1.140 154 F CA -1.045 56.947 58.000 -0.013 0.000 1.037 154 F CB 1.770 40.798 39.000 0.046 0.000 1.287 154 F HN -0.552 7.641 8.300 0.046 0.135 0.457 155 V N 3.984 124.020 119.914 0.204 0.000 3.488 155 V HA 0.681 5.072 4.120 0.252 -0.121 0.291 155 V C -0.112 176.059 176.094 0.129 0.000 1.163 155 V CA -2.442 60.005 62.300 0.245 0.000 0.971 155 V CB 1.879 33.937 31.823 0.391 0.000 1.245 155 V HN -0.033 8.234 8.190 0.127 0.000 0.456 156 T N -0.451 114.200 114.554 0.162 0.000 4.391 156 T HA 0.179 4.267 4.350 -0.542 -0.063 0.384 156 T C -2.201 172.512 174.700 0.020 0.000 1.000 156 T CA 0.610 62.616 62.100 -0.157 0.000 1.038 156 T CB 1.696 70.542 68.868 -0.036 0.000 1.175 156 T HN -0.191 8.304 8.240 0.425 0.000 0.466 157 F N 2.731 122.708 119.950 0.046 0.000 2.553 157 F HA 0.355 4.963 4.527 0.068 -0.039 0.335 157 F C -1.089 174.739 175.800 0.046 0.000 1.148 157 F CA -2.897 55.140 58.000 0.063 0.000 0.963 157 F CB 1.344 40.399 39.000 0.093 0.000 1.217 157 F HN -0.060 7.267 8.300 -1.623 0.000 0.441 158 E N 1.477 121.736 120.200 0.099 0.000 2.370 158 E HA -0.454 3.891 4.350 -0.008 0.000 0.205 158 E C 0.625 177.283 176.600 0.096 0.000 1.037 158 E CA 2.303 58.733 56.400 0.051 0.000 0.845 158 E CB -0.102 29.634 29.700 0.059 0.000 0.753 158 E HN 0.602 9.029 8.360 0.113 0.000 0.507 159 S N 0.451 116.278 115.700 0.211 0.000 4.051 159 S HA -0.084 4.474 4.470 0.147 0.000 0.215 159 S C 0.096 174.850 174.600 0.257 0.000 1.289 159 S CA 0.113 58.450 58.200 0.228 0.000 0.907 159 S CB -0.977 62.387 63.200 0.274 0.000 1.603 159 S HN -0.065 8.331 8.310 0.292 0.089 0.453 160 E N 4.649 124.925 120.200 0.126 0.000 2.097 160 E HA -0.483 3.898 4.350 0.053 0.000 0.196 160 E C 1.227 177.908 176.600 0.135 0.000 1.000 160 E CA 4.175 60.629 56.400 0.089 0.000 0.804 160 E CB 0.072 29.791 29.700 0.031 0.000 0.740 160 E HN 0.052 8.422 8.360 0.084 0.040 0.454 161 D N -0.935 119.536 120.400 0.119 0.000 2.192 161 D HA -0.327 4.364 4.640 0.085 0.000 0.189 161 D C 2.249 178.639 176.300 0.151 0.000 1.007 161 D CA 3.745 57.810 54.000 0.109 0.000 0.859 161 D CB -0.334 40.519 40.800 0.089 0.000 0.936 161 D HN 0.267 8.692 8.370 0.103 0.007 0.447 162 I N -0.862 119.833 120.570 0.208 0.000 2.179 162 I HA -0.363 3.945 4.170 0.229 0.000 0.242 162 I C 1.366 177.670 176.117 0.311 0.000 1.088 162 I CA 3.049 64.507 61.300 0.263 0.000 1.357 162 I CB 0.254 38.415 38.000 0.268 0.000 1.051 162 I HN -0.701 7.646 8.210 0.216 -0.007 0.409 163 V N -1.088 119.076 119.914 0.418 0.000 2.594 163 V HA -0.594 3.758 4.120 0.387 0.000 0.253 163 V C 2.461 178.639 176.094 0.141 0.000 1.069 163 V CA 4.072 66.564 62.300 0.320 0.000 1.082 163 V CB -0.838 31.066 31.823 0.135 0.000 0.680 163 V HN -0.667 7.727 8.190 0.459 0.071 0.469 164 E N -0.246 120.028 120.200 0.124 0.000 2.031 164 E HA -0.364 4.019 4.350 0.054 0.000 0.193 164 E C 1.952 178.601 176.600 0.081 0.000 0.994 164 E CA 3.489 59.937 56.400 0.079 0.000 0.800 164 E CB -0.116 29.628 29.700 0.074 0.000 0.752 164 E HN 0.613 8.813 8.360 0.148 0.249 0.447 165 K N -1.703 118.762 120.400 0.108 0.000 2.054 165 K HA -0.119 4.250 4.320 0.082 0.000 0.207 165 K C 2.332 179.001 176.600 0.115 0.000 1.031 165 K CA 2.686 59.037 56.287 0.106 0.000 0.952 165 K CB 0.384 32.959 32.500 0.125 0.000 0.775 165 K HN -0.812 7.517 8.250 0.131 0.000 0.447 166 V N 1.730 121.749 119.914 0.176 0.000 2.613 166 V HA -0.392 3.911 4.120 0.305 0.000 0.259 166 V C 0.147 176.220 176.094 -0.034 0.000 1.099 166 V CA 2.870 65.273 62.300 0.171 0.000 1.115 166 V CB -0.881 31.060 31.823 0.197 0.000 0.686 166 V HN -0.054 8.266 8.190 0.217 0.000 0.481 167 C N -4.059 115.246 119.300 0.009 0.000 2.485 167 C HA -0.204 4.280 4.460 -0.082 -0.073 0.278 167 C C 1.811 176.787 174.990 -0.023 0.000 1.356 167 C CA 0.308 59.307 59.018 -0.032 0.000 1.747 167 C CB 0.409 28.154 27.740 0.010 0.000 2.001 167 C HN -0.570 7.566 8.230 0.068 0.135 0.501 168 E N 0.489 120.695 120.200 0.011 0.000 3.020 168 E HA -0.134 4.251 4.350 0.058 0.000 0.417 168 E C 0.437 177.055 176.600 0.030 0.000 0.583 168 E CA 1.534 57.960 56.400 0.043 0.000 2.559 168 E CB 0.265 29.998 29.700 0.055 0.000 1.719 168 E HN -0.138 8.113 8.360 0.029 0.127 0.514 169 I N -2.397 118.150 120.570 -0.039 0.000 3.460 169 I HA -0.406 3.271 4.170 -0.822 0.000 0.152 169 I C 0.359 176.196 176.117 -0.467 0.000 1.251 169 I CA 1.872 62.873 61.300 -0.499 0.000 0.637 169 I CB -0.059 37.785 38.000 -0.259 0.000 1.559 169 I HN 0.216 8.431 8.210 0.007 0.000 0.934 170 H N -7.496 111.640 119.070 0.110 0.000 1.947 170 H HA -0.049 4.514 4.556 0.012 0.000 0.128 170 H C -0.646 174.775 175.328 0.154 0.000 0.904 170 H CA -0.003 56.098 56.048 0.088 0.000 0.522 170 H CB 1.281 31.107 29.762 0.108 0.000 0.446 170 H HN -0.199 7.706 8.280 -0.625 0.000 0.300 171 F N 3.944 123.952 119.950 0.097 0.000 2.515 171 F HA 0.319 5.118 4.527 0.135 -0.191 0.353 171 F C 0.208 176.119 175.800 0.186 0.000 1.213 171 F CA -0.565 57.515 58.000 0.133 0.000 1.194 171 F CB -0.656 38.417 39.000 0.123 0.000 1.488 171 F HN -0.278 8.150 8.300 0.212 0.000 0.619 172 H N 7.769 126.765 119.070 -0.123 0.000 2.499 172 H HA 0.169 4.764 4.556 0.065 0.000 0.352 172 H C -1.846 173.384 175.328 -0.164 0.000 1.237 172 H CA -0.462 55.555 56.048 -0.051 0.000 1.343 172 H CB 3.507 33.255 29.762 -0.025 0.000 1.578 172 H HN 1.195 9.311 8.280 0.004 0.166 0.577 173 E N 1.396 121.515 120.200 -0.135 0.000 2.121 173 E HA 0.383 4.806 4.350 -0.179 -0.181 0.255 173 E C -1.293 174.988 176.600 -0.531 0.000 0.906 173 E CA -1.113 55.181 56.400 -0.177 0.000 0.745 173 E CB 0.819 30.535 29.700 0.026 0.000 1.155 173 E HN -0.122 8.126 8.360 -0.187 0.000 0.424 174 I N 6.852 127.094 120.570 -0.547 0.000 2.306 174 I HA 0.164 3.551 4.170 -1.305 0.000 0.288 174 I C -0.508 175.398 176.117 -0.352 0.000 1.036 174 I CA -1.329 59.537 61.300 -0.723 0.000 1.221 174 I CB 1.513 39.180 38.000 -0.555 0.000 1.385 174 I HN 0.824 8.691 8.210 -0.381 0.114 0.472 175 N N 8.936 127.494 118.700 -0.237 0.000 2.309 175 N HA -0.343 4.395 4.740 -0.004 0.000 0.227 175 N C -1.105 174.366 175.510 -0.064 0.000 0.815 175 N CA 2.920 55.929 53.050 -0.069 0.000 2.729 175 N CB -0.352 38.103 38.487 -0.053 0.000 0.821 175 N HN 0.744 8.950 8.380 -0.291 0.000 0.479 176 N N -5.364 113.276 118.700 -0.098 0.000 3.503 176 N HA -0.068 4.649 4.740 -0.038 0.000 0.145 176 N C -2.127 173.333 175.510 -0.083 0.000 1.029 176 N CA 0.004 53.019 53.050 -0.060 0.000 2.824 176 N CB 1.012 39.481 38.487 -0.031 0.000 1.282 176 N HN 0.408 8.532 8.380 -0.153 0.163 0.780 177 K N -0.057 120.252 120.400 -0.152 0.000 2.464 177 K HA 0.262 4.491 4.320 -0.153 0.000 0.253 177 K C -0.176 176.221 176.600 -0.339 0.000 0.933 177 K CA -2.008 54.159 56.287 -0.199 0.000 0.801 177 K CB 3.070 35.457 32.500 -0.188 0.000 1.271 177 K HN -0.772 7.351 8.250 -0.190 0.013 0.430 178 M N 3.879 123.129 119.600 -0.583 0.000 2.682 178 M HA 0.207 4.319 4.480 -0.963 -0.210 0.235 178 M C 0.040 175.900 176.300 -0.733 0.000 1.114 178 M CA -0.317 54.220 55.300 -1.271 0.000 1.053 178 M CB -1.125 29.232 32.600 -3.738 0.000 1.599 178 M HN 0.452 8.456 8.290 -0.476 0.000 0.520 179 V N -3.169 116.508 119.914 -0.395 0.000 3.146 179 V HA -0.492 3.560 4.120 -0.183 -0.042 0.237 179 V C -1.017 175.005 176.094 -0.120 0.000 1.790 179 V CA 0.698 62.872 62.300 -0.211 0.000 1.623 179 V CB -0.072 31.644 31.823 -0.179 0.000 1.018 179 V HN -0.616 7.240 8.190 -0.365 0.115 0.535 180 E N 0.531 120.699 120.200 -0.052 0.000 2.207 180 E HA 0.680 5.253 4.350 -0.027 -0.239 0.270 180 E C -1.170 175.387 176.600 -0.071 0.000 0.927 180 E CA -2.083 54.304 56.400 -0.022 0.000 0.799 180 E CB 3.620 33.351 29.700 0.052 0.000 1.172 180 E HN -0.164 8.168 8.360 -0.046 0.000 0.404 181 C N 1.803 120.961 119.300 -0.237 0.000 2.561 181 C HA 0.574 5.094 4.460 -0.101 -0.121 0.319 181 C C -1.235 173.677 174.990 -0.131 0.000 1.198 181 C CA -1.680 57.184 59.018 -0.256 0.000 1.665 181 C CB 2.884 30.192 27.740 -0.719 0.000 2.258 181 C HN 0.481 8.534 8.230 -0.295 0.000 0.493 182 K N 3.937 124.323 120.400 -0.024 0.000 2.525 182 K HA 0.278 4.732 4.320 -0.028 -0.150 0.254 182 K C -1.301 175.303 176.600 0.007 0.000 0.934 182 K CA -1.691 54.595 56.287 -0.002 0.000 0.802 182 K CB 4.857 37.364 32.500 0.011 0.000 1.295 182 K HN 0.390 8.647 8.250 0.013 0.000 0.433 183 K N 4.760 125.152 120.400 -0.015 0.000 2.021 183 K HA -0.158 4.120 4.320 -0.070 0.000 0.238 183 K C -0.922 175.660 176.600 -0.031 0.000 1.149 183 K CA -0.209 56.055 56.287 -0.038 0.000 1.105 183 K CB -2.245 30.238 32.500 -0.029 0.000 1.246 183 K HN 0.596 8.838 8.250 -0.013 0.000 0.307 184 A N 0.000 122.833 122.820 0.021 0.000 2.254 184 A HA 0.000 4.334 4.320 0.024 0.000 0.244 184 A CA 0.000 52.076 52.037 0.066 0.000 0.836 184 A CB 0.000 19.169 19.000 0.282 0.000 0.831 184 A HN 0.000 8.163 8.150 0.045 0.014 0.486