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 1emo_1_A DATA FIRST_RESID 2124 DATA SEQUENCE SAVDMDEcKE PDVcKHGQcI NTDGSYRcEc PFGYILAGNE cVDTDEcSVG DATA SEQUENCE NPcGNGTcKN VIGGFEcTcE EGFEPGPMMT cE 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 2124 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 2124 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2124 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2124 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2125 A N 1.963 124.782 122.820 -0.002 0.000 2.465 2125 A HA 0.424 4.742 4.320 -0.003 0.000 0.292 2125 A C -1.504 176.079 177.584 -0.002 0.000 1.041 2125 A CA 0.195 52.231 52.037 -0.002 0.000 0.718 2125 A CB 1.162 20.161 19.000 -0.001 0.000 1.266 2125 A HN 0.038 8.187 8.150 -0.002 0.000 0.403 2126 V N 1.050 120.962 119.914 -0.003 0.000 2.630 2126 V HA 0.205 4.325 4.120 -0.001 0.000 0.305 2126 V C -0.351 175.742 176.094 -0.002 0.000 1.046 2126 V CA -0.797 61.502 62.300 -0.003 0.000 0.934 2126 V CB 2.261 34.081 31.823 -0.005 0.000 1.003 2126 V HN 0.036 8.223 8.190 -0.005 0.000 0.451 2127 D N 4.704 125.105 120.400 0.001 0.000 2.423 2127 D HA -0.031 4.611 4.640 0.004 0.000 0.238 2127 D C -0.281 176.019 176.300 -0.001 0.000 1.142 2127 D CA 0.144 54.147 54.000 0.004 0.000 0.884 2127 D CB 1.201 42.007 40.800 0.011 0.000 1.199 2127 D HN 0.021 8.393 8.370 0.002 0.000 0.438 2128 M N 2.724 122.322 119.600 -0.002 0.000 2.260 2128 M HA -0.089 4.378 4.480 -0.023 0.000 0.348 2128 M C 0.278 176.565 176.300 -0.022 0.000 1.342 2128 M CA 0.898 56.188 55.300 -0.017 0.000 1.040 2128 M CB 0.252 32.842 32.600 -0.017 0.000 1.810 2128 M HN 0.064 8.356 8.290 0.003 0.000 0.453 2129 D N 2.200 122.574 120.400 -0.043 0.000 2.097 2129 D HA -0.275 4.351 4.640 -0.023 0.000 0.197 2129 D C 1.204 177.443 176.300 -0.102 0.000 0.984 2129 D CA 2.983 56.953 54.000 -0.051 0.000 0.826 2129 D CB 0.311 41.075 40.800 -0.060 0.000 0.973 2129 D HN 0.258 8.600 8.370 -0.046 0.000 0.460 2130 E N -6.418 113.672 120.200 -0.183 0.000 4.798 2130 E HA -0.399 3.727 4.350 -0.375 0.000 0.165 2130 E C -0.219 176.003 176.600 -0.629 0.000 1.032 2130 E CA 2.565 58.706 56.400 -0.432 0.000 2.424 2130 E CB -1.720 27.733 29.700 -0.412 0.000 1.697 2130 E HN 0.353 8.627 8.360 -0.143 0.000 0.529 2131 c N -4.607 113.758 118.600 -0.393 0.000 2.527 2131 c HA 0.082 4.432 4.570 -0.366 0.000 0.280 2131 c C 1.063 175.059 174.090 -0.156 0.000 1.353 2131 c CA 0.274 56.447 56.329 -0.261 0.000 1.749 2131 c CB 1.196 43.669 42.510 -0.061 0.000 2.088 2131 c HN -0.298 7.883 8.230 -0.235 -0.091 0.508 2132 K N -0.002 120.322 120.400 -0.126 0.000 2.515 2132 K HA -0.189 4.081 4.320 -0.084 0.000 0.196 2132 K C -0.441 176.097 176.600 -0.104 0.000 1.038 2132 K CA 1.010 57.241 56.287 -0.095 0.000 0.967 2132 K CB -0.279 32.178 32.500 -0.072 0.000 0.780 2132 K HN -0.557 7.864 8.250 -0.126 -0.247 0.483 2133 E N -2.130 117.991 120.200 -0.132 0.000 2.390 2133 E HA 0.100 4.395 4.350 -0.091 0.000 0.261 2133 E C -0.765 175.777 176.600 -0.096 0.000 1.076 2133 E CA -1.446 54.886 56.400 -0.113 0.000 0.905 2133 E CB -0.255 29.362 29.700 -0.138 0.000 0.984 2133 E HN -0.420 7.760 8.360 -0.174 0.076 0.427 2134 P HA -0.070 4.309 4.420 -0.068 0.000 0.234 2134 P C -1.368 175.904 177.300 -0.047 0.000 1.167 2134 P CA 1.053 64.117 63.100 -0.059 0.000 0.763 2134 P CB -0.048 31.624 31.700 -0.046 0.000 0.835 2135 D N -3.334 117.033 120.400 -0.054 0.000 2.501 2135 D HA 0.150 4.780 4.640 -0.017 0.000 0.224 2135 D C -1.579 174.695 176.300 -0.042 0.000 1.202 2135 D CA -0.483 53.496 54.000 -0.034 0.000 0.829 2135 D CB 0.422 41.206 40.800 -0.028 0.000 1.023 2135 D HN -0.034 8.212 8.370 -0.073 0.080 0.499 2136 V N -1.600 118.271 119.914 -0.072 0.000 2.668 2136 V HA 0.155 4.570 4.120 -0.009 -0.301 0.304 2136 V C -0.269 175.799 176.094 -0.044 0.000 1.071 2136 V CA -1.704 60.545 62.300 -0.085 0.000 0.894 2136 V CB 1.110 32.748 31.823 -0.308 0.000 1.008 2136 V HN -0.423 7.565 8.190 -0.078 0.155 0.425 2137 c N 5.406 124.025 118.600 0.032 0.000 5.885 2137 c HA -0.531 4.133 4.570 0.082 -0.044 0.328 2137 c C 0.868 174.979 174.090 0.035 0.000 2.433 2137 c CA 2.807 59.166 56.329 0.050 0.000 2.197 2137 c CB -1.242 41.289 42.510 0.034 0.000 3.236 2137 c HN 0.540 8.973 8.230 0.073 -0.159 0.260 2138 K N -1.588 118.800 120.400 -0.021 0.000 3.391 2138 K HA -0.382 3.855 4.320 -0.138 0.000 0.307 2138 K C -1.291 175.239 176.600 -0.116 0.000 1.304 2138 K CA 1.682 57.916 56.287 -0.088 0.000 0.904 2138 K CB -1.131 31.337 32.500 -0.053 0.000 1.293 2138 K HN 0.225 8.452 8.250 -0.039 0.000 0.470 2139 H N -4.618 114.458 119.070 0.008 0.000 6.029 2139 H HA -0.002 4.546 4.556 -0.013 0.000 0.807 2139 H C -1.807 173.496 175.328 -0.043 0.000 1.833 2139 H CA 0.035 56.085 56.048 0.003 0.000 1.379 2139 H CB 0.333 30.135 29.762 0.067 0.000 4.511 2139 H HN -0.039 8.231 8.280 0.052 0.041 0.663 2140 G N -3.116 105.728 108.800 0.072 0.000 2.649 2140 G HA2 0.167 4.083 3.960 -0.073 0.000 0.290 2140 G HA3 0.167 4.142 3.960 0.024 0.000 0.290 2140 G C -2.302 172.596 174.900 -0.002 0.000 1.426 2140 G CA -0.131 44.969 45.100 0.001 0.000 0.794 2140 G HN -0.622 7.702 8.290 0.056 0.000 0.483 2141 Q N -0.103 119.690 119.800 -0.013 0.000 2.423 2141 Q HA 0.202 4.541 4.340 -0.002 0.000 0.235 2141 Q C -0.657 175.355 176.000 0.021 0.000 1.100 2141 Q CA -0.746 55.056 55.803 -0.001 0.000 0.908 2141 Q CB -0.288 28.445 28.738 -0.009 0.000 1.312 2141 Q HN -0.245 8.009 8.270 -0.027 0.000 0.497 2142 c N 3.544 122.164 118.600 0.033 0.000 2.411 2142 c HA 0.365 5.214 4.570 0.075 -0.234 0.358 2142 c C -0.737 173.386 174.090 0.054 0.000 1.349 2142 c CA -2.497 53.870 56.329 0.064 0.000 2.326 2142 c CB 1.965 44.526 42.510 0.084 0.000 2.166 2142 c HN -0.066 8.178 8.230 0.023 0.000 0.609 2143 I N 0.932 121.547 120.570 0.075 0.000 2.521 2143 I HA 0.040 4.233 4.170 0.040 0.000 0.277 2143 I C -1.356 174.805 176.117 0.075 0.000 1.054 2143 I CA -0.899 60.434 61.300 0.054 0.000 1.117 2143 I CB 2.078 40.099 38.000 0.035 0.000 1.217 2143 I HN -0.280 7.997 8.210 0.111 0.000 0.469 2144 N N 8.571 127.309 118.700 0.063 0.000 2.417 2144 N HA -0.201 4.601 4.740 0.104 0.000 0.272 2144 N C -0.075 175.471 175.510 0.060 0.000 1.304 2144 N CA 1.191 54.282 53.050 0.069 0.000 0.906 2144 N CB 0.117 38.627 38.487 0.038 0.000 1.135 2144 N HN 0.332 8.739 8.380 0.045 0.000 0.483 2145 T N 4.387 118.987 114.554 0.076 0.000 2.884 2145 T HA 0.246 4.615 4.350 0.032 0.000 0.277 2145 T C 1.183 175.910 174.700 0.043 0.000 0.976 2145 T CA -1.294 60.834 62.100 0.047 0.000 0.956 2145 T CB 1.763 70.651 68.868 0.033 0.000 1.113 2145 T HN 0.083 8.395 8.240 0.120 0.000 0.554 2146 D N -1.092 119.325 120.400 0.029 0.000 2.097 2146 D HA -0.212 4.442 4.640 0.023 0.000 0.197 2146 D C 0.213 176.532 176.300 0.033 0.000 0.984 2146 D CA 2.389 56.404 54.000 0.025 0.000 0.826 2146 D CB -0.367 40.442 40.800 0.016 0.000 0.973 2146 D HN 0.322 8.704 8.370 0.021 0.000 0.460 2147 G N -1.889 106.932 108.800 0.035 0.000 4.864 2147 G HA2 0.106 4.096 3.960 0.050 0.000 0.280 2147 G HA3 0.106 4.085 3.960 0.031 0.000 0.280 2147 G C -1.660 173.279 174.900 0.065 0.000 1.239 2147 G CA -0.353 44.774 45.100 0.044 0.000 0.951 2147 G HN -0.204 8.102 8.290 0.027 0.000 0.583 2148 S N -1.919 113.847 115.700 0.109 0.000 2.640 2148 S HA 0.106 4.751 4.470 0.292 0.000 0.276 2148 S C -2.565 172.205 174.600 0.283 0.000 1.170 2148 S CA -0.045 58.252 58.200 0.162 0.000 1.046 2148 S CB 0.863 64.041 63.200 -0.036 0.000 1.229 2148 S HN -0.523 7.915 8.310 0.108 -0.064 0.464 2149 Y N -4.655 115.644 120.300 -0.002 0.000 2.853 2149 Y HA 0.470 5.196 4.550 -0.003 -0.178 0.326 2149 Y C -1.554 174.345 175.900 -0.002 0.000 1.384 2149 Y CA -1.113 56.986 58.100 -0.002 0.000 1.077 2149 Y CB 1.466 39.924 38.460 -0.003 0.000 1.395 2149 Y HN -0.028 7.949 8.280 -0.506 0.000 0.451 2150 R N -1.474 119.079 120.500 0.088 0.000 2.810 2150 R HA 0.252 4.515 4.340 -0.128 0.000 0.280 2150 R C -1.558 174.791 176.300 0.082 0.000 1.517 2150 R CA -0.953 55.141 56.100 -0.010 0.000 1.063 2150 R CB 1.958 32.244 30.300 -0.023 0.000 1.275 2150 R HN 0.069 8.478 8.270 0.231 0.000 0.464 2151 c N 3.641 122.310 118.600 0.115 0.000 2.642 2151 c HA -0.059 4.585 4.570 0.122 0.000 0.420 2151 c C 0.186 174.307 174.090 0.051 0.000 1.349 2151 c CA 0.680 57.075 56.329 0.110 0.000 1.821 2151 c CB -0.344 42.242 42.510 0.128 0.000 2.637 2151 c HN 0.545 8.832 8.230 0.095 0.000 0.605 2152 E N 7.283 127.506 120.200 0.039 0.000 2.621 2152 E HA 0.123 4.479 4.350 0.010 0.000 0.263 2152 E C -1.117 175.486 176.600 0.006 0.000 1.033 2152 E CA -0.692 55.717 56.400 0.015 0.000 0.778 2152 E CB 2.376 32.082 29.700 0.010 0.000 1.426 2152 E HN 0.265 8.652 8.360 0.045 0.000 0.394 2153 c N 4.104 122.712 118.600 0.012 0.000 2.676 2153 c HA 0.064 4.616 4.570 -0.029 0.000 0.416 2153 c C -0.918 173.166 174.090 -0.010 0.000 1.299 2153 c CA -1.330 55.003 56.329 0.007 0.000 2.048 2153 c CB -0.771 41.790 42.510 0.084 0.000 2.713 2153 c HN 0.416 8.659 8.230 0.021 0.000 0.624 2154 P HA -0.043 4.389 4.420 0.020 0.000 0.296 2154 P C -1.010 176.367 177.300 0.128 0.000 1.295 2154 P CA -0.918 62.188 63.100 0.009 0.000 0.754 2154 P CB 0.732 32.377 31.700 -0.091 0.000 1.311 2155 F N 0.893 120.894 119.950 0.085 0.000 2.375 2155 F HA -0.064 4.526 4.527 0.105 0.000 0.362 2155 F C 0.158 176.067 175.800 0.182 0.000 1.129 2155 F CA 0.261 58.329 58.000 0.113 0.000 1.154 2155 F CB 0.145 39.191 39.000 0.076 0.000 1.205 2155 F HN 0.040 8.520 8.300 0.300 0.000 0.513 2156 G N 5.083 114.166 108.800 0.472 0.000 2.551 2156 G HA2 -0.236 3.925 3.960 0.335 0.000 0.186 2156 G HA3 -0.236 3.959 3.960 0.392 0.000 0.186 2156 G C -1.849 173.169 174.900 0.196 0.000 1.002 2156 G CA -0.158 45.166 45.100 0.372 0.000 0.723 2156 G HN -0.126 8.304 8.290 0.234 0.000 0.481 2157 Y N -0.443 119.890 120.300 0.055 0.000 2.679 2157 Y HA 0.962 5.621 4.550 0.023 -0.095 0.331 2157 Y C -0.597 175.301 175.900 -0.003 0.000 1.183 2157 Y CA -0.191 57.921 58.100 0.020 0.000 1.290 2157 Y CB 3.231 41.698 38.460 0.012 0.000 1.489 2157 Y HN -1.048 7.473 8.280 0.500 0.059 0.583 2158 I N -6.358 114.319 120.570 0.179 0.000 3.437 2158 I HA 0.312 4.516 4.170 0.057 0.000 0.319 2158 I C -2.774 173.398 176.117 0.092 0.000 1.259 2158 I CA -1.792 59.558 61.300 0.083 0.000 0.927 2158 I CB 3.055 41.076 38.000 0.036 0.000 1.322 2158 I HN 0.548 8.905 8.210 0.245 0.000 0.473 2159 L N -1.042 120.216 121.223 0.058 0.000 2.441 2159 L HA 0.437 4.963 4.340 0.083 -0.136 0.270 2159 L C -0.585 176.314 176.870 0.048 0.000 0.973 2159 L CA -0.264 54.614 54.840 0.062 0.000 0.842 2159 L CB 2.460 44.551 42.059 0.053 0.000 1.239 2159 L HN 0.014 8.267 8.230 0.039 0.000 0.406 2160 A N 7.370 130.222 122.820 0.053 0.000 3.163 2160 A HA 0.333 4.671 4.320 0.031 0.000 0.283 2160 A C 0.163 177.771 177.584 0.040 0.000 1.412 2160 A CA -1.098 50.963 52.037 0.040 0.000 1.053 2160 A CB -1.166 17.857 19.000 0.039 0.000 1.082 2160 A HN 0.543 8.732 8.150 0.066 0.000 0.639 2161 G N 0.446 109.271 108.800 0.042 0.000 2.299 2161 G HA2 -0.306 3.677 3.960 0.039 0.000 0.237 2161 G HA3 -0.306 3.677 3.960 0.039 0.000 0.237 2161 G C -0.936 174.001 174.900 0.063 0.000 1.027 2161 G CA 0.989 46.116 45.100 0.044 0.000 0.619 2161 G HN -0.357 7.876 8.290 0.041 0.082 0.513 2162 N N -1.269 117.471 118.700 0.067 0.000 2.403 2162 N HA -0.080 4.722 4.740 0.103 0.000 0.321 2162 N C -1.816 173.738 175.510 0.073 0.000 0.721 2162 N CA 0.435 53.532 53.050 0.079 0.000 0.574 2162 N CB 1.076 39.602 38.487 0.064 0.000 2.381 2162 N HN 0.005 8.316 8.380 0.061 0.105 1.152 2163 E N 2.791 123.032 120.200 0.068 0.000 2.324 2163 E HA -0.044 4.537 4.350 0.083 -0.181 0.271 2163 E C -1.556 175.114 176.600 0.117 0.000 1.028 2163 E CA 0.467 56.919 56.400 0.087 0.000 0.890 2163 E CB 0.372 30.118 29.700 0.078 0.000 1.004 2163 E HN -0.163 8.233 8.360 0.060 0.000 0.431 2164 c N 7.840 126.538 118.600 0.163 0.000 2.341 2164 c HA 0.790 5.633 4.570 0.163 -0.175 0.338 2164 c C -0.948 173.309 174.090 0.278 0.000 1.257 2164 c CA -0.856 55.593 56.329 0.200 0.000 1.883 2164 c CB 0.163 42.783 42.510 0.184 0.000 2.334 2164 c HN 0.144 8.478 8.230 0.173 0.000 0.524 2165 V N 0.822 120.908 119.914 0.286 0.000 3.130 2165 V HA 0.314 4.635 4.120 0.335 0.000 0.308 2165 V C -2.489 173.520 176.094 -0.141 0.000 1.572 2165 V CA -2.726 59.698 62.300 0.207 0.000 1.012 2165 V CB 2.023 33.880 31.823 0.057 0.000 1.052 2165 V HN -0.127 8.209 8.190 0.243 0.000 0.478 2166 D N -0.898 119.163 120.400 -0.565 0.000 2.283 2166 D HA 0.354 4.457 4.640 -1.142 -0.149 0.248 2166 D C -0.136 175.996 176.300 -0.280 0.000 1.072 2166 D CA 0.103 53.642 54.000 -0.767 0.000 0.929 2166 D CB 1.767 42.144 40.800 -0.705 0.000 1.182 2166 D HN 0.018 8.160 8.370 -0.380 0.000 0.433 2167 T N 1.381 115.826 114.554 -0.182 0.000 2.852 2167 T HA 0.085 4.400 4.350 -0.059 0.000 0.281 2167 T C -1.005 173.668 174.700 -0.045 0.000 0.993 2167 T CA -1.804 60.254 62.100 -0.069 0.000 0.933 2167 T CB 1.009 69.863 68.868 -0.023 0.000 1.187 2167 T HN 0.160 8.277 8.240 -0.206 0.000 0.559 2168 D N 0.276 120.663 120.400 -0.022 0.000 2.468 2168 D HA 0.081 4.964 4.640 -0.006 -0.247 0.218 2168 D C 0.581 176.875 176.300 -0.011 0.000 1.155 2168 D CA -0.377 53.616 54.000 -0.012 0.000 0.924 2168 D CB -0.088 40.702 40.800 -0.017 0.000 1.029 2168 D HN 0.154 8.512 8.370 -0.020 0.000 0.515 2169 E N 5.811 126.024 120.200 0.020 0.000 2.152 2169 E HA -0.144 4.179 4.350 -0.045 0.000 0.192 2169 E C 1.623 178.104 176.600 -0.198 0.000 0.983 2169 E CA 2.730 59.104 56.400 -0.042 0.000 0.818 2169 E CB -0.001 29.809 29.700 0.183 0.000 0.758 2169 E HN -0.063 8.534 8.360 0.061 -0.201 0.467 2170 c N -0.363 118.173 118.600 -0.107 0.000 2.449 2170 c HA -0.215 4.227 4.570 -0.213 0.000 0.283 2170 c C 1.440 175.467 174.090 -0.106 0.000 1.453 2170 c CA 1.457 57.712 56.329 -0.123 0.000 1.779 2170 c CB -2.226 40.265 42.510 -0.031 0.000 1.779 2170 c HN -0.319 7.953 8.230 -0.016 -0.052 0.546 2171 S N -0.301 115.349 115.700 -0.084 0.000 2.547 2171 S HA -0.125 4.314 4.470 -0.052 0.000 0.235 2171 S C 0.107 174.660 174.600 -0.078 0.000 0.980 2171 S CA 1.944 60.106 58.200 -0.063 0.000 0.941 2171 S CB -0.596 62.578 63.200 -0.043 0.000 0.763 2171 S HN -0.315 7.873 8.310 -0.075 0.077 0.532 2172 V N 0.665 120.507 119.914 -0.120 0.000 2.249 2172 V HA -0.117 3.952 4.120 -0.085 0.000 0.239 2172 V C 0.265 176.297 176.094 -0.104 0.000 1.038 2172 V CA 1.737 63.966 62.300 -0.119 0.000 1.005 2172 V CB 0.576 32.290 31.823 -0.181 0.000 0.646 2172 V HN -0.454 7.453 8.190 -0.160 0.187 0.455 2173 G N -1.773 106.950 108.800 -0.127 0.000 3.373 2173 G HA2 -0.140 3.773 3.960 -0.079 0.000 0.235 2173 G HA3 -0.140 3.773 3.960 -0.078 0.000 0.235 2173 G C -1.812 173.026 174.900 -0.104 0.000 3.905 2173 G CA -0.308 44.735 45.100 -0.094 0.000 0.462 2173 G HN -0.195 7.989 8.290 -0.176 0.000 0.298 2174 N N 1.837 120.468 118.700 -0.115 0.000 2.556 2174 N HA -0.252 4.493 4.740 -0.089 -0.059 0.288 2174 N C -1.714 173.729 175.510 -0.111 0.000 1.226 2174 N CA 0.362 53.353 53.050 -0.099 0.000 0.719 2174 N CB 0.092 38.536 38.487 -0.072 0.000 0.923 2174 N HN -0.389 7.921 8.380 -0.117 0.000 0.544 2175 P HA 0.017 4.356 4.420 -0.134 0.000 0.230 2175 P C 0.662 177.970 177.300 0.013 0.000 1.158 2175 P CA 0.792 63.807 63.100 -0.142 0.000 0.769 2175 P CB 0.367 31.820 31.700 -0.411 0.000 0.807 2176 c N -4.402 114.214 118.600 0.026 0.000 2.418 2176 c HA -0.179 4.559 4.570 0.101 -0.107 0.280 2176 c C 1.894 175.973 174.090 -0.018 0.000 1.223 2176 c CA 2.650 58.996 56.329 0.027 0.000 1.736 2176 c CB -0.314 42.160 42.510 -0.060 0.000 2.056 2176 c HN 0.216 8.385 8.230 -0.001 0.060 0.459 2177 G N -4.034 104.733 108.800 -0.055 0.000 3.468 2177 G HA2 -0.120 3.818 3.960 -0.037 0.000 0.219 2177 G HA3 -0.120 3.811 3.960 -0.047 0.000 0.219 2177 G C -0.948 173.910 174.900 -0.070 0.000 0.968 2177 G CA 0.627 45.696 45.100 -0.052 0.000 0.851 2177 G HN 0.039 8.541 8.290 -0.069 -0.253 0.524 2178 N N -1.622 117.019 118.700 -0.098 0.000 2.247 2178 N HA 0.001 4.698 4.740 -0.071 0.000 0.317 2178 N C 0.441 175.886 175.510 -0.109 0.000 0.873 2178 N CA 0.834 53.828 53.050 -0.093 0.000 0.629 2178 N CB 2.012 40.442 38.487 -0.094 0.000 2.199 2178 N HN -0.107 8.186 8.380 -0.122 0.014 0.945 2179 G N 0.050 108.753 108.800 -0.162 0.000 2.311 2179 G HA2 -0.131 3.748 3.960 -0.134 0.000 0.274 2179 G HA3 -0.131 3.697 3.960 -0.220 0.000 0.274 2179 G C -0.875 173.971 174.900 -0.089 0.000 1.511 2179 G CA 0.253 45.261 45.100 -0.155 0.000 1.041 2179 G HN -0.144 8.020 8.290 -0.210 0.000 0.527 2180 T N -2.228 112.288 114.554 -0.062 0.000 2.907 2180 T HA 0.259 4.584 4.350 -0.042 0.000 0.292 2180 T C -0.709 173.987 174.700 -0.008 0.000 1.043 2180 T CA -1.547 60.534 62.100 -0.032 0.000 1.003 2180 T CB 2.922 71.781 68.868 -0.016 0.000 1.084 2180 T HN -0.537 7.664 8.240 -0.065 0.000 0.483 2181 c N -1.569 117.023 118.600 -0.014 0.000 2.335 2181 c HA 0.627 5.331 4.570 0.053 -0.102 0.363 2181 c C -0.837 173.274 174.090 0.036 0.000 1.198 2181 c CA -2.977 53.357 56.329 0.008 0.000 2.279 2181 c CB 1.929 44.397 42.510 -0.070 0.000 2.334 2181 c HN 0.656 8.868 8.230 -0.030 0.000 0.559 2182 K N -0.676 119.774 120.400 0.083 0.000 2.512 2182 K HA 0.237 4.584 4.320 0.046 0.000 0.263 2182 K C -2.334 174.328 176.600 0.104 0.000 0.966 2182 K CA -1.111 55.222 56.287 0.077 0.000 0.851 2182 K CB 3.720 36.269 32.500 0.082 0.000 1.395 2182 K HN 0.334 8.666 8.250 0.136 0.000 0.440 2183 N N 2.311 121.052 118.700 0.068 0.000 2.455 2183 N HA 0.036 4.842 4.740 0.110 0.000 0.280 2183 N C -1.860 173.683 175.510 0.055 0.000 1.055 2183 N CA 0.084 53.175 53.050 0.068 0.000 0.961 2183 N CB 0.101 38.602 38.487 0.023 0.000 1.121 2183 N HN 0.336 8.743 8.380 0.045 0.000 0.476 2184 V N 4.761 124.711 119.914 0.061 0.000 3.149 2184 V HA 0.263 4.381 4.120 -0.003 0.000 0.310 2184 V C -1.675 174.390 176.094 -0.047 0.000 1.353 2184 V CA -3.156 59.148 62.300 0.006 0.000 1.040 2184 V CB 3.101 34.926 31.823 0.003 0.000 1.136 2184 V HN -0.150 8.105 8.190 0.110 0.000 0.477 2185 I N -1.020 119.513 120.570 -0.062 0.000 2.460 2185 I HA 0.045 4.297 4.170 -0.220 -0.214 0.298 2185 I C 0.171 176.264 176.117 -0.040 0.000 0.989 2185 I CA -0.768 60.472 61.300 -0.100 0.000 1.173 2185 I CB 1.941 39.917 38.000 -0.039 0.000 1.338 2185 I HN 0.100 8.283 8.210 -0.044 0.000 0.456 2186 G N 4.119 112.919 108.800 -0.001 0.000 2.175 2186 G HA2 -0.307 3.838 3.960 0.307 0.000 0.265 2186 G HA3 -0.307 3.729 3.960 0.125 0.000 0.265 2186 G C -0.703 174.211 174.900 0.023 0.000 0.979 2186 G CA 0.794 45.974 45.100 0.133 0.000 0.663 2186 G HN 0.425 9.007 8.290 -0.184 -0.402 0.533 2187 G N -2.125 106.663 108.800 -0.020 0.000 2.492 2187 G HA2 0.025 4.118 3.960 0.150 0.000 0.065 2187 G HA3 0.025 3.731 3.960 -0.422 0.000 0.065 2187 G C -2.964 171.984 174.900 0.079 0.000 0.956 2187 G CA 0.165 45.210 45.100 -0.091 0.000 1.223 2187 G HN -0.530 7.843 8.290 -0.027 -0.099 0.511 2188 F N -4.663 115.287 119.950 -0.000 0.000 3.122 2188 F HA 0.348 4.979 4.527 -0.016 -0.114 0.325 2188 F C -3.265 172.541 175.800 0.011 0.000 1.162 2188 F CA -1.583 56.415 58.000 -0.003 0.000 0.876 2188 F CB 1.018 40.019 39.000 0.001 0.000 1.429 2188 F HN -0.610 7.078 8.300 -1.020 0.000 0.484 2189 E N -1.788 118.561 120.200 0.249 0.000 2.404 2189 E HA 0.479 4.877 4.350 0.081 0.000 0.264 2189 E C -2.430 174.309 176.600 0.232 0.000 0.946 2189 E CA -1.726 54.766 56.400 0.154 0.000 0.806 2189 E CB 4.833 34.587 29.700 0.090 0.000 1.334 2189 E HN -0.025 8.406 8.360 0.310 0.114 0.429 2190 c N -1.486 117.232 118.600 0.196 0.000 3.275 2190 c HA 0.580 5.338 4.570 0.139 -0.105 0.345 2190 c C -1.829 172.400 174.090 0.232 0.000 1.257 2190 c CA -1.141 55.301 56.329 0.188 0.000 1.203 2190 c CB 2.961 45.594 42.510 0.205 0.000 1.492 2190 c HN 0.572 8.904 8.230 0.171 0.000 0.484 2191 T N 5.364 120.013 114.554 0.158 0.000 3.327 2191 T HA 0.296 4.941 4.350 0.492 0.000 0.373 2191 T C -0.058 174.621 174.700 -0.034 0.000 1.589 2191 T CA -0.371 61.866 62.100 0.229 0.000 1.497 2191 T CB -0.145 68.815 68.868 0.152 0.000 1.032 2191 T HN 0.048 8.335 8.240 0.080 0.000 0.640 2192 c N 2.597 120.816 118.600 -0.636 0.000 2.924 2192 c HA -0.145 4.066 4.570 -0.598 0.000 0.355 2192 c C -0.092 173.702 174.090 -0.493 0.000 1.330 2192 c CA 0.869 56.567 56.329 -1.051 0.000 2.007 2192 c CB 0.561 41.640 42.510 -2.385 0.000 2.504 2192 c HN -0.040 7.773 8.230 -0.695 0.000 0.751 2193 E N 0.793 120.790 120.200 -0.339 0.000 2.752 2193 E HA -0.389 3.917 4.350 -0.072 0.000 0.241 2193 E C -0.276 176.337 176.600 0.023 0.000 1.016 2193 E CA 1.150 57.485 56.400 -0.109 0.000 0.952 2193 E CB 0.132 29.784 29.700 -0.081 0.000 0.921 2193 E HN 0.238 8.364 8.360 -0.389 0.000 0.515 2194 E N 5.583 125.832 120.200 0.081 0.000 3.056 2194 E HA -0.328 4.166 4.350 0.240 0.000 0.264 2194 E C 0.437 177.133 176.600 0.159 0.000 0.899 2194 E CA 2.076 58.568 56.400 0.155 0.000 0.966 2194 E CB -0.038 29.715 29.700 0.088 0.000 0.913 2194 E HN 0.314 8.700 8.360 0.044 0.000 0.522 2195 G N 1.663 110.587 108.800 0.206 0.000 2.227 2195 G HA2 -0.339 3.675 3.960 0.090 0.000 0.168 2195 G HA3 -0.339 3.691 3.960 0.116 0.000 0.168 2195 G C -1.147 173.874 174.900 0.201 0.000 1.006 2195 G CA -0.364 44.822 45.100 0.144 0.000 0.684 2195 G HN 0.464 8.903 8.290 0.247 0.000 0.489 2196 F N -0.624 119.329 119.950 0.006 0.000 2.695 2196 F HA 0.771 5.301 4.527 0.005 0.000 0.392 2196 F C -1.574 174.229 175.800 0.005 0.000 1.209 2196 F CA -2.412 55.592 58.000 0.006 0.000 1.138 2196 F CB 1.874 40.879 39.000 0.009 0.000 1.557 2196 F HN -0.855 7.832 8.300 0.645 0.000 0.496 2197 E N 0.330 119.915 120.200 -1.024 0.000 2.528 2197 E HA 0.423 4.157 4.350 -1.027 0.000 0.277 2197 E C -2.545 173.543 176.600 -0.853 0.000 0.980 2197 E CA -2.127 53.700 56.400 -0.955 0.000 0.796 2197 E CB 2.134 31.625 29.700 -0.348 0.000 1.427 2197 E HN 0.114 8.251 8.360 -0.372 0.000 0.394 2198 P HA 0.061 4.730 4.420 0.415 0.000 0.317 2198 P C -0.810 176.454 177.300 -0.061 0.000 1.316 2198 P CA -0.578 62.480 63.100 -0.070 0.000 0.744 2198 P CB 1.107 32.922 31.700 0.191 0.000 1.521 2199 G N -3.443 105.363 108.800 0.010 0.000 3.022 2199 G HA2 0.402 4.328 3.960 -0.056 0.000 0.284 2199 G HA3 0.402 4.344 3.960 -0.029 0.000 0.284 2199 G C -1.919 172.949 174.900 -0.054 0.000 1.375 2199 G CA -1.151 43.928 45.100 -0.035 0.000 0.902 2199 G HN -0.111 8.224 8.290 0.075 0.000 0.538 2200 P HA -0.063 4.317 4.420 -0.067 0.000 0.213 2200 P C -1.075 176.136 177.300 -0.149 0.000 1.170 2200 P CA 1.536 64.584 63.100 -0.087 0.000 0.893 2200 P CB 0.627 32.280 31.700 -0.078 0.000 0.784 2201 M N -9.376 110.085 119.600 -0.232 0.000 5.002 2201 M HA 0.325 4.763 4.480 -0.562 -0.296 0.592 2201 M C -0.632 175.264 176.300 -0.673 0.000 2.251 2201 M CA -0.100 54.905 55.300 -0.492 0.000 0.437 2201 M CB 0.319 32.685 32.600 -0.389 0.000 1.452 2201 M HN -0.599 7.578 8.290 -0.188 0.000 0.641 2202 M N -0.304 119.042 119.600 -0.424 0.000 3.178 2202 M HA 0.294 4.616 4.480 -0.264 0.000 0.175 2202 M C -0.556 175.764 176.300 0.035 0.000 1.704 2202 M CA 0.085 55.252 55.300 -0.222 0.000 1.550 2202 M CB 1.621 34.174 32.600 -0.079 0.000 0.891 2202 M HN -0.250 7.878 8.290 -0.271 0.000 0.568 2203 T N -4.195 110.428 114.554 0.114 0.000 2.630 2203 T HA 0.061 4.623 4.350 0.353 0.000 0.300 2203 T C -2.101 172.714 174.700 0.193 0.000 1.261 2203 T CA -1.011 61.222 62.100 0.221 0.000 1.060 2203 T CB 1.387 70.359 68.868 0.173 0.000 1.670 2203 T HN -0.546 7.729 8.240 0.058 0.000 0.473 2204 c N 1.394 120.095 118.600 0.168 0.000 2.637 2204 c HA -0.003 4.827 4.570 0.434 0.000 0.418 2204 c C -1.283 172.939 174.090 0.219 0.000 1.319 2204 c CA 0.537 57.000 56.329 0.223 0.000 1.949 2204 c CB -1.812 40.712 42.510 0.023 0.000 2.639 2204 c HN 0.179 8.484 8.230 0.124 0.000 0.594 2205 E N 0.000 120.385 120.200 0.308 0.000 2.725 2205 E HA 0.000 4.431 4.350 0.135 0.000 0.291 2205 E CA 0.000 56.500 56.400 0.167 0.000 0.976 2205 E CB 0.000 29.754 29.700 0.090 0.000 0.812 2205 E HN 0.000 8.674 8.360 0.524 0.000 0.440