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 1emn_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 4.471 4.470 0.002 0.000 0.327 2124 S C 0.000 174.602 174.600 0.003 0.000 1.055 2124 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2124 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2125 A N 1.181 124.003 122.820 0.003 0.000 3.984 2125 A HA -0.126 4.196 4.320 0.004 0.000 0.198 2125 A C -1.579 176.008 177.584 0.005 0.000 1.263 2125 A CA -0.115 51.924 52.037 0.004 0.000 0.961 2125 A CB -0.939 18.064 19.000 0.005 0.000 0.994 2125 A HN -0.160 7.992 8.150 0.002 0.000 0.619 2126 V N 1.185 121.101 119.914 0.003 0.000 2.479 2126 V HA -0.237 3.885 4.120 0.004 0.000 0.284 2126 V C -0.445 175.652 176.094 0.005 0.000 0.981 2126 V CA 0.444 62.745 62.300 0.003 0.000 1.139 2126 V CB 0.338 32.161 31.823 0.000 0.000 0.947 2126 V HN -0.312 7.880 8.190 0.002 0.000 0.468 2127 D N 7.347 127.752 120.400 0.008 0.000 2.660 2127 D HA -0.265 4.384 4.640 0.015 0.000 0.253 2127 D C -0.209 176.098 176.300 0.012 0.000 1.256 2127 D CA 0.625 54.633 54.000 0.014 0.000 0.914 2127 D CB 0.554 41.365 40.800 0.018 0.000 1.137 2127 D HN -0.076 8.299 8.370 0.008 0.000 0.542 2128 M N 4.130 123.736 119.600 0.011 0.000 2.301 2128 M HA -0.325 4.151 4.480 -0.007 0.000 0.404 2128 M C 0.291 176.589 176.300 -0.004 0.000 1.497 2128 M CA 1.364 56.664 55.300 0.001 0.000 0.867 2128 M CB 0.031 32.634 32.600 0.004 0.000 2.037 2128 M HN 0.039 8.336 8.290 0.013 0.000 0.496 2129 D N 3.751 124.138 120.400 -0.022 0.000 2.104 2129 D HA -0.310 4.326 4.640 -0.006 0.000 0.194 2129 D C 1.211 177.465 176.300 -0.078 0.000 0.994 2129 D CA 3.451 57.432 54.000 -0.032 0.000 0.830 2129 D CB 0.423 41.198 40.800 -0.042 0.000 0.959 2129 D HN 0.239 8.594 8.370 -0.024 0.000 0.452 2130 E N -6.119 113.990 120.200 -0.152 0.000 4.934 2130 E HA -0.394 3.979 4.350 -0.318 -0.213 0.166 2130 E C 0.613 176.837 176.600 -0.627 0.000 1.091 2130 E CA 2.624 58.795 56.400 -0.381 0.000 2.341 2130 E CB -1.821 27.704 29.700 -0.292 0.000 1.744 2130 E HN 0.432 8.724 8.360 -0.114 0.000 0.492 2131 c N -4.219 114.145 118.600 -0.392 0.000 2.551 2131 c HA 0.110 4.431 4.570 -0.415 0.000 0.277 2131 c C 0.842 174.848 174.090 -0.140 0.000 1.349 2131 c CA 0.178 56.343 56.329 -0.275 0.000 1.750 2131 c CB 0.871 43.342 42.510 -0.064 0.000 2.058 2131 c HN -0.399 7.762 8.230 -0.220 -0.063 0.518 2132 K N -0.542 119.795 120.400 -0.104 0.000 2.525 2132 K HA -0.090 4.211 4.320 -0.031 0.000 0.192 2132 K C -0.258 176.307 176.600 -0.059 0.000 1.029 2132 K CA 0.032 56.286 56.287 -0.055 0.000 1.029 2132 K CB -0.449 32.028 32.500 -0.039 0.000 0.814 2132 K HN -0.454 7.972 8.250 -0.111 -0.242 0.503 2133 E N -1.418 118.722 120.200 -0.101 0.000 2.383 2133 E HA 0.115 4.430 4.350 -0.059 0.000 0.264 2133 E C -0.665 175.901 176.600 -0.056 0.000 1.050 2133 E CA -1.470 54.881 56.400 -0.083 0.000 0.896 2133 E CB -0.342 29.286 29.700 -0.120 0.000 0.982 2133 E HN -0.396 7.788 8.360 -0.156 0.083 0.424 2134 P HA -0.069 4.347 4.420 -0.007 0.000 0.239 2134 P C -1.551 175.733 177.300 -0.026 0.000 1.184 2134 P CA 1.154 64.242 63.100 -0.019 0.000 0.760 2134 P CB -0.021 31.672 31.700 -0.012 0.000 0.884 2135 D N -5.757 114.620 120.400 -0.037 0.000 2.540 2135 D HA 0.202 4.829 4.640 -0.021 0.000 0.229 2135 D C -1.287 174.993 176.300 -0.034 0.000 1.250 2135 D CA -0.329 53.654 54.000 -0.028 0.000 0.817 2135 D CB 0.666 41.453 40.800 -0.021 0.000 1.060 2135 D HN -0.166 8.077 8.370 -0.052 0.097 0.508 2136 V N -1.094 118.781 119.914 -0.064 0.000 4.960 2136 V HA 0.039 4.281 4.120 -0.024 -0.137 0.172 2136 V C -0.312 175.771 176.094 -0.019 0.000 1.014 2136 V CA -1.217 61.033 62.300 -0.083 0.000 1.452 2136 V CB 1.109 32.750 31.823 -0.304 0.000 2.245 2136 V HN -0.465 7.577 8.190 -0.070 0.107 0.371 2137 c N -1.537 117.043 118.600 -0.034 0.000 3.954 2137 c HA -0.208 4.522 4.570 0.074 -0.117 0.296 2137 c C -0.253 173.866 174.090 0.048 0.000 1.240 2137 c CA 1.925 58.276 56.329 0.037 0.000 1.821 2137 c CB 0.249 42.780 42.510 0.035 0.000 2.078 2137 c HN -0.476 7.685 8.230 -0.115 0.000 0.434 2138 K N -3.333 117.108 120.400 0.069 0.000 5.905 2138 K HA -0.369 4.072 4.320 0.201 0.000 0.743 2138 K C -2.087 174.676 176.600 0.271 0.000 1.570 2138 K CA 0.637 57.005 56.287 0.133 0.000 1.628 2138 K CB -1.020 31.474 32.500 -0.010 0.000 2.100 2138 K HN 0.120 8.402 8.250 0.053 0.000 0.325 2139 H N -0.647 118.431 119.070 0.013 0.000 2.960 2139 H HA -0.300 4.250 4.556 -0.011 0.000 0.325 2139 H C -1.518 173.802 175.328 -0.015 0.000 1.301 2139 H CA -0.027 56.029 56.048 0.013 0.000 1.190 2139 H CB -1.211 28.596 29.762 0.075 0.000 1.462 2139 H HN 0.295 8.778 8.280 0.339 0.000 0.442 2140 G N -5.069 103.770 108.800 0.064 0.000 2.646 2140 G HA2 0.138 4.063 3.960 -0.057 0.000 0.291 2140 G HA3 0.138 4.133 3.960 0.058 0.000 0.291 2140 G C -2.575 172.322 174.900 -0.005 0.000 1.445 2140 G CA -0.614 44.494 45.100 0.013 0.000 0.814 2140 G HN -0.582 7.742 8.290 0.057 0.000 0.495 2141 Q N 0.096 119.890 119.800 -0.010 0.000 2.349 2141 Q HA 0.284 4.618 4.340 -0.010 0.000 0.254 2141 Q C -1.149 174.869 176.000 0.031 0.000 0.980 2141 Q CA -0.510 55.293 55.803 -0.001 0.000 0.924 2141 Q CB 0.816 29.547 28.738 -0.010 0.000 1.209 2141 Q HN -0.118 8.145 8.270 -0.012 0.000 0.445 2142 c N 2.534 121.157 118.600 0.038 0.000 2.531 2142 c HA 1.125 5.993 4.570 0.087 -0.246 0.369 2142 c C -0.273 173.852 174.090 0.059 0.000 1.258 2142 c CA -3.751 52.621 56.329 0.071 0.000 1.876 2142 c CB 2.744 45.306 42.510 0.086 0.000 2.256 2142 c HN 0.119 8.364 8.230 0.024 0.000 0.510 2143 I N 1.042 121.661 120.570 0.081 0.000 2.503 2143 I HA 0.081 4.277 4.170 0.043 0.000 0.282 2143 I C -1.500 174.664 176.117 0.079 0.000 1.059 2143 I CA -0.887 60.449 61.300 0.060 0.000 1.081 2143 I CB 2.345 40.371 38.000 0.043 0.000 1.210 2143 I HN -0.002 8.279 8.210 0.118 0.000 0.450 2144 N N 8.047 126.785 118.700 0.064 0.000 2.434 2144 N HA -0.172 4.631 4.740 0.105 0.000 0.268 2144 N C -0.192 175.355 175.510 0.062 0.000 1.256 2144 N CA 0.995 54.087 53.050 0.071 0.000 0.914 2144 N CB 0.401 38.914 38.487 0.042 0.000 1.088 2144 N HN 0.322 8.730 8.380 0.047 0.000 0.478 2145 T N 4.973 119.574 114.554 0.078 0.000 2.893 2145 T HA 0.273 4.644 4.350 0.035 0.000 0.279 2145 T C 0.227 174.955 174.700 0.046 0.000 0.991 2145 T CA -1.408 60.721 62.100 0.049 0.000 0.950 2145 T CB 1.510 70.400 68.868 0.037 0.000 1.223 2145 T HN -0.128 8.182 8.240 0.117 0.000 0.585 2146 D N -0.540 119.879 120.400 0.031 0.000 2.173 2146 D HA -0.248 4.495 4.640 0.025 -0.088 0.205 2146 D C 0.681 177.003 176.300 0.038 0.000 1.002 2146 D CA 3.172 57.188 54.000 0.027 0.000 0.881 2146 D CB 0.227 41.038 40.800 0.018 0.000 1.062 2146 D HN 0.122 8.506 8.370 0.023 0.000 0.459 2147 G N -4.760 104.063 108.800 0.038 0.000 4.644 2147 G HA2 0.147 4.141 3.960 0.057 0.000 0.307 2147 G HA3 0.147 4.130 3.960 0.038 0.000 0.307 2147 G C -1.826 173.117 174.900 0.071 0.000 1.331 2147 G CA -0.261 44.869 45.100 0.050 0.000 1.059 2147 G HN -0.088 8.219 8.290 0.028 0.000 0.590 2148 S N -1.713 114.049 115.700 0.102 0.000 2.761 2148 S HA 0.313 4.907 4.470 0.205 0.000 0.290 2148 S C -2.381 172.364 174.600 0.241 0.000 1.222 2148 S CA -0.720 57.552 58.200 0.120 0.000 0.954 2148 S CB 0.973 64.148 63.200 -0.042 0.000 1.281 2148 S HN -0.562 7.770 8.310 0.100 0.038 0.527 2149 Y N -4.509 115.795 120.300 0.007 0.000 2.895 2149 Y HA 0.446 5.163 4.550 0.007 -0.162 0.339 2149 Y C -1.946 173.960 175.900 0.010 0.000 1.363 2149 Y CA -0.928 57.177 58.100 0.008 0.000 1.085 2149 Y CB 1.493 39.958 38.460 0.010 0.000 1.500 2149 Y HN -0.147 7.864 8.280 -0.448 0.000 0.442 2150 R N -0.973 119.621 120.500 0.158 0.000 2.549 2150 R HA 0.250 4.540 4.340 -0.084 0.000 0.291 2150 R C -1.723 174.673 176.300 0.160 0.000 1.164 2150 R CA -0.502 55.627 56.100 0.048 0.000 0.973 2150 R CB 3.507 33.812 30.300 0.008 0.000 1.210 2150 R HN -0.000 8.461 8.270 0.318 0.000 0.422 2151 c N 5.271 123.980 118.600 0.181 0.000 2.210 2151 c HA 0.402 5.065 4.570 0.155 0.000 0.377 2151 c C 0.007 174.156 174.090 0.099 0.000 1.037 2151 c CA -0.469 55.955 56.329 0.159 0.000 1.405 2151 c CB -1.666 40.952 42.510 0.180 0.000 1.802 2151 c HN 0.672 8.993 8.230 0.151 0.000 0.495 2152 E N 3.966 124.213 120.200 0.078 0.000 2.044 2152 E HA 0.121 4.511 4.350 0.066 0.000 0.282 2152 E C -0.799 175.840 176.600 0.065 0.000 1.031 2152 E CA -0.886 55.553 56.400 0.064 0.000 0.824 2152 E CB 1.308 31.035 29.700 0.046 0.000 1.076 2152 E HN -0.056 8.351 8.360 0.079 0.000 0.395 2153 c N 5.922 124.575 118.600 0.088 0.000 2.657 2153 c HA 0.014 4.615 4.570 0.052 0.000 0.404 2153 c C -1.405 172.743 174.090 0.097 0.000 1.291 2153 c CA -1.099 55.288 56.329 0.097 0.000 2.218 2153 c CB -0.480 42.138 42.510 0.180 0.000 2.687 2153 c HN 0.391 8.679 8.230 0.098 0.000 0.634 2154 P HA -0.064 4.395 4.420 0.066 0.000 0.291 2154 P C -1.023 176.437 177.300 0.267 0.000 1.287 2154 P CA -0.882 62.260 63.100 0.069 0.000 0.767 2154 P CB 0.671 32.304 31.700 -0.112 0.000 1.290 2155 F N 1.419 121.421 119.950 0.088 0.000 2.368 2155 F HA -0.058 4.537 4.527 0.114 0.000 0.362 2155 F C -0.010 175.910 175.800 0.200 0.000 1.137 2155 F CA -0.638 57.434 58.000 0.121 0.000 1.161 2155 F CB -0.411 38.638 39.000 0.082 0.000 1.265 2155 F HN 0.042 8.528 8.300 0.310 0.000 0.530 2156 G N 5.666 114.509 108.800 0.071 0.000 2.485 2156 G HA2 -0.235 3.598 3.960 -0.211 0.000 0.181 2156 G HA3 -0.235 3.735 3.960 0.018 0.000 0.181 2156 G C -1.895 173.066 174.900 0.103 0.000 0.999 2156 G CA -0.164 44.924 45.100 -0.021 0.000 0.721 2156 G HN -0.239 8.191 8.290 0.232 0.000 0.486 2157 Y N -0.762 119.558 120.300 0.034 0.000 2.679 2157 Y HA 0.826 5.459 4.550 0.037 -0.061 0.331 2157 Y C -0.726 175.209 175.900 0.060 0.000 1.183 2157 Y CA -0.080 58.050 58.100 0.049 0.000 1.290 2157 Y CB 3.284 41.783 38.460 0.065 0.000 1.489 2157 Y HN -1.046 7.474 8.280 0.497 0.057 0.583 2158 I N -6.359 114.348 120.570 0.228 0.000 3.437 2158 I HA 0.317 4.573 4.170 0.145 0.000 0.319 2158 I C -2.794 173.402 176.117 0.131 0.000 1.259 2158 I CA -1.826 59.558 61.300 0.141 0.000 0.927 2158 I CB 2.982 41.028 38.000 0.076 0.000 1.322 2158 I HN 0.693 9.071 8.210 0.281 0.000 0.473 2159 L N -1.245 120.033 121.223 0.092 0.000 2.439 2159 L HA 0.415 4.949 4.340 0.092 -0.138 0.270 2159 L C -0.785 176.119 176.870 0.057 0.000 0.972 2159 L CA -0.306 54.583 54.840 0.082 0.000 0.836 2159 L CB 2.875 44.983 42.059 0.082 0.000 1.255 2159 L HN 0.010 8.287 8.230 0.078 0.000 0.404 2160 A N 7.187 130.036 122.820 0.048 0.000 3.293 2160 A HA 0.350 4.687 4.320 0.029 0.000 0.282 2160 A C 0.190 177.794 177.584 0.032 0.000 1.394 2160 A CA -1.247 50.809 52.037 0.032 0.000 1.118 2160 A CB -1.210 17.802 19.000 0.019 0.000 1.133 2160 A HN 0.585 8.766 8.150 0.052 0.000 0.627 2161 G N 0.329 109.153 108.800 0.041 0.000 2.199 2161 G HA2 -0.331 3.655 3.960 0.043 0.000 0.254 2161 G HA3 -0.331 3.650 3.960 0.035 0.000 0.254 2161 G C -0.823 174.114 174.900 0.061 0.000 0.982 2161 G CA 0.770 45.896 45.100 0.043 0.000 0.632 2161 G HN -0.243 8.008 8.290 0.044 0.065 0.529 2162 N N -3.288 115.450 118.700 0.063 0.000 2.494 2162 N HA -0.076 4.732 4.740 0.113 0.000 0.295 2162 N C -2.062 173.482 175.510 0.057 0.000 1.001 2162 N CA 0.403 53.499 53.050 0.077 0.000 1.691 2162 N CB 0.618 39.142 38.487 0.063 0.000 2.217 2162 N HN -0.120 8.276 8.380 0.055 0.017 1.217 2163 E N 3.617 123.836 120.200 0.031 0.000 2.351 2163 E HA -0.050 4.523 4.350 0.001 -0.223 0.266 2163 E C -1.215 175.412 176.600 0.044 0.000 1.031 2163 E CA 0.504 56.911 56.400 0.011 0.000 0.911 2163 E CB 0.140 29.827 29.700 -0.022 0.000 0.986 2163 E HN -0.068 8.307 8.360 0.025 0.000 0.446 2164 c N 8.041 126.685 118.600 0.074 0.000 2.350 2164 c HA 0.643 5.471 4.570 0.137 -0.176 0.348 2164 c C -0.670 173.549 174.090 0.216 0.000 1.260 2164 c CA -0.239 56.178 56.329 0.147 0.000 1.966 2164 c CB -0.405 42.200 42.510 0.158 0.000 2.380 2164 c HN 0.003 8.270 8.230 0.063 0.000 0.535 2165 V N 1.950 122.028 119.914 0.273 0.000 3.098 2165 V HA 0.422 4.833 4.120 0.484 0.000 0.310 2165 V C -2.572 173.514 176.094 -0.014 0.000 1.515 2165 V CA -2.903 59.560 62.300 0.271 0.000 1.020 2165 V CB 1.330 33.193 31.823 0.066 0.000 1.053 2165 V HN -0.217 8.113 8.190 0.234 0.000 0.476 2166 D N -1.240 118.882 120.400 -0.463 0.000 2.294 2166 D HA 0.270 4.294 4.640 -1.232 -0.123 0.250 2166 D C -0.371 175.750 176.300 -0.299 0.000 1.058 2166 D CA 0.064 53.587 54.000 -0.795 0.000 0.950 2166 D CB 2.098 42.438 40.800 -0.766 0.000 1.158 2166 D HN 0.026 8.238 8.370 -0.264 0.000 0.453 2167 T N 0.741 115.161 114.554 -0.224 0.000 2.893 2167 T HA 0.135 4.437 4.350 -0.079 0.000 0.279 2167 T C -1.234 173.416 174.700 -0.084 0.000 0.991 2167 T CA -2.080 59.959 62.100 -0.102 0.000 0.950 2167 T CB 1.105 69.939 68.868 -0.056 0.000 1.223 2167 T HN -0.015 8.060 8.240 -0.274 0.000 0.585 2168 D N 0.364 120.730 120.400 -0.058 0.000 2.456 2168 D HA 0.182 5.112 4.640 -0.037 -0.312 0.219 2168 D C 0.770 177.029 176.300 -0.069 0.000 1.126 2168 D CA -0.780 53.191 54.000 -0.049 0.000 0.890 2168 D CB 0.124 40.898 40.800 -0.043 0.000 1.025 2168 D HN 0.030 8.370 8.370 -0.050 0.000 0.511 2169 E N 5.817 125.981 120.200 -0.062 0.000 2.150 2169 E HA -0.170 4.065 4.350 -0.192 0.000 0.193 2169 E C 1.628 178.039 176.600 -0.314 0.000 0.985 2169 E CA 2.839 59.117 56.400 -0.203 0.000 0.814 2169 E CB -0.026 29.580 29.700 -0.157 0.000 0.752 2169 E HN 0.067 8.562 8.360 0.002 -0.134 0.466 2170 c N -1.318 117.172 118.600 -0.183 0.000 2.466 2170 c HA -0.174 4.255 4.570 -0.235 0.000 0.283 2170 c C 0.692 174.707 174.090 -0.126 0.000 1.472 2170 c CA 1.020 57.255 56.329 -0.157 0.000 1.765 2170 c CB -1.757 40.723 42.510 -0.051 0.000 1.724 2170 c HN -0.299 7.942 8.230 -0.078 -0.057 0.560 2171 S N -0.888 114.745 115.700 -0.112 0.000 2.555 2171 S HA -0.174 4.256 4.470 -0.066 0.000 0.230 2171 S C 0.259 174.803 174.600 -0.092 0.000 0.978 2171 S CA 2.072 60.223 58.200 -0.082 0.000 0.934 2171 S CB -0.137 63.025 63.200 -0.064 0.000 0.766 2171 S HN -0.413 7.733 8.310 -0.116 0.094 0.533 2172 V N 0.312 120.146 119.914 -0.133 0.000 2.423 2172 V HA 0.020 4.087 4.120 -0.089 0.000 0.233 2172 V C -0.026 176.000 176.094 -0.115 0.000 1.067 2172 V CA 0.966 63.193 62.300 -0.123 0.000 1.073 2172 V CB 0.809 32.537 31.823 -0.159 0.000 0.715 2172 V HN -0.465 7.445 8.190 -0.178 0.173 0.485 2173 G N -0.950 107.760 108.800 -0.150 0.000 2.752 2173 G HA2 0.071 3.976 3.960 -0.091 0.000 0.298 2173 G HA3 0.071 3.972 3.960 -0.097 0.000 0.298 2173 G C -2.073 172.747 174.900 -0.134 0.000 1.434 2173 G CA -0.485 44.546 45.100 -0.115 0.000 1.004 2173 G HN -0.579 7.584 8.290 -0.212 0.000 0.560 2174 N N 1.043 119.686 118.700 -0.095 0.000 2.211 2174 N HA -0.170 4.596 4.740 -0.073 -0.070 0.283 2174 N C -0.031 175.435 175.510 -0.074 0.000 1.393 2174 N CA -0.810 52.194 53.050 -0.077 0.000 0.954 2174 N CB -1.368 37.084 38.487 -0.059 0.000 1.349 2174 N HN 0.087 8.420 8.380 -0.078 0.000 0.491 2175 P HA -0.068 4.320 4.420 -0.053 0.000 0.222 2175 P C 0.790 178.130 177.300 0.066 0.000 1.147 2175 P CA 1.309 64.401 63.100 -0.014 0.000 0.790 2175 P CB 0.020 31.748 31.700 0.047 0.000 0.780 2176 c N -6.026 112.600 118.600 0.044 0.000 2.413 2176 c HA -0.177 4.515 4.570 0.049 -0.093 0.292 2176 c C 1.896 175.945 174.090 -0.069 0.000 1.435 2176 c CA 1.516 57.835 56.329 -0.016 0.000 1.791 2176 c CB -1.857 40.583 42.510 -0.117 0.000 1.784 2176 c HN 0.246 8.460 8.230 0.035 0.037 0.548 2177 G N -0.531 108.239 108.800 -0.049 0.000 2.317 2177 G HA2 -0.323 3.618 3.960 -0.033 0.000 0.227 2177 G HA3 -0.323 3.607 3.960 -0.051 0.000 0.227 2177 G C -0.721 174.135 174.900 -0.073 0.000 1.042 2177 G CA 1.425 46.494 45.100 -0.052 0.000 0.623 2177 G HN 0.209 8.292 8.290 -0.036 0.185 0.509 2178 N N -0.334 118.301 118.700 -0.109 0.000 2.065 2178 N HA 0.135 4.830 4.740 -0.075 0.000 0.266 2178 N C 0.616 176.056 175.510 -0.117 0.000 1.109 2178 N CA 0.541 53.530 53.050 -0.102 0.000 0.763 2178 N CB 2.062 40.486 38.487 -0.105 0.000 1.660 2178 N HN -0.044 8.155 8.380 -0.142 0.096 0.603 2179 G N 0.616 109.310 108.800 -0.176 0.000 2.434 2179 G HA2 -0.159 3.720 3.960 -0.135 0.000 0.150 2179 G HA3 -0.159 3.761 3.960 -0.219 -0.091 0.150 2179 G C -1.077 173.774 174.900 -0.082 0.000 1.744 2179 G CA 0.634 45.640 45.100 -0.157 0.000 0.973 2179 G HN -0.345 7.802 8.290 -0.238 0.000 0.397 2180 T N -3.170 111.353 114.554 -0.051 0.000 2.900 2180 T HA 0.216 4.546 4.350 -0.034 0.000 0.303 2180 T C -1.208 173.493 174.700 0.002 0.000 1.142 2180 T CA -1.834 60.252 62.100 -0.023 0.000 1.007 2180 T CB 3.129 71.992 68.868 -0.008 0.000 1.156 2180 T HN -0.802 7.408 8.240 -0.050 0.000 0.490 2181 c N -1.450 117.145 118.600 -0.008 0.000 2.422 2181 c HA 0.507 5.107 4.570 0.050 0.000 0.364 2181 c C -0.925 173.186 174.090 0.035 0.000 1.251 2181 c CA -2.410 53.923 56.329 0.007 0.000 2.441 2181 c CB 1.440 43.908 42.510 -0.070 0.000 2.393 2181 c HN 0.579 8.794 8.230 -0.025 0.000 0.606 2182 K N -0.165 120.284 120.400 0.081 0.000 2.512 2182 K HA 0.242 4.587 4.320 0.042 0.000 0.263 2182 K C -2.288 174.371 176.600 0.099 0.000 0.966 2182 K CA -1.378 54.954 56.287 0.075 0.000 0.851 2182 K CB 3.995 36.545 32.500 0.084 0.000 1.395 2182 K HN 0.518 8.849 8.250 0.135 0.000 0.440 2183 N N 2.514 121.250 118.700 0.059 0.000 2.456 2183 N HA 0.039 4.833 4.740 0.089 0.000 0.288 2183 N C -1.862 173.675 175.510 0.045 0.000 1.059 2183 N CA -0.016 53.066 53.050 0.054 0.000 0.946 2183 N CB 0.597 39.090 38.487 0.009 0.000 1.150 2183 N HN 0.353 8.756 8.380 0.038 0.000 0.479 2184 V N 3.934 123.874 119.914 0.043 0.000 3.080 2184 V HA 0.226 4.342 4.120 -0.007 0.000 0.311 2184 V C -1.787 174.277 176.094 -0.050 0.000 1.389 2184 V CA -2.924 59.374 62.300 -0.003 0.000 1.049 2184 V CB 3.242 35.060 31.823 -0.009 0.000 1.078 2184 V HN -0.175 8.060 8.190 0.074 0.000 0.468 2185 I N -0.372 120.164 120.570 -0.056 0.000 2.437 2185 I HA -0.035 4.235 4.170 -0.202 -0.221 0.298 2185 I C 0.207 176.303 176.117 -0.035 0.000 0.984 2185 I CA -0.729 60.521 61.300 -0.082 0.000 1.214 2185 I CB 1.517 39.518 38.000 0.003 0.000 1.365 2185 I HN 0.132 8.320 8.210 -0.037 0.000 0.469 2186 G N 4.752 113.550 108.800 -0.003 0.000 2.166 2186 G HA2 -0.298 3.796 3.960 0.224 0.000 0.260 2186 G HA3 -0.298 3.719 3.960 0.095 0.000 0.260 2186 G C -0.753 174.108 174.900 -0.065 0.000 0.986 2186 G CA 0.686 45.837 45.100 0.083 0.000 0.683 2186 G HN 0.484 9.079 8.290 -0.153 -0.397 0.527 2187 G N -2.291 106.450 108.800 -0.097 0.000 2.520 2187 G HA2 -0.010 3.981 3.960 -0.018 0.000 0.067 2187 G HA3 -0.010 3.667 3.960 -0.471 0.000 0.067 2187 G C -3.060 171.851 174.900 0.018 0.000 0.977 2187 G CA 0.061 45.048 45.100 -0.188 0.000 1.152 2187 G HN -0.718 7.609 8.290 -0.080 -0.085 0.479 2188 F N -4.884 115.033 119.950 -0.055 0.000 2.926 2188 F HA 0.291 4.897 4.527 -0.052 -0.110 0.321 2188 F C -3.359 172.431 175.800 -0.017 0.000 1.168 2188 F CA -1.643 56.331 58.000 -0.043 0.000 0.890 2188 F CB 1.092 40.065 39.000 -0.046 0.000 1.357 2188 F HN -0.602 7.080 8.300 -1.029 0.000 0.468 2189 E N -0.942 119.388 120.200 0.217 0.000 2.277 2189 E HA 0.478 4.861 4.350 0.055 0.000 0.266 2189 E C -2.311 174.413 176.600 0.207 0.000 0.901 2189 E CA -1.860 54.618 56.400 0.130 0.000 0.782 2189 E CB 4.875 34.619 29.700 0.073 0.000 1.228 2189 E HN -0.056 8.336 8.360 0.274 0.132 0.424 2190 c N -0.381 118.332 118.600 0.189 0.000 2.880 2190 c HA 0.946 5.755 4.570 0.137 -0.157 0.320 2190 c C -0.906 173.317 174.090 0.220 0.000 1.176 2190 c CA -2.708 53.728 56.329 0.180 0.000 1.390 2190 c CB 3.210 45.835 42.510 0.192 0.000 1.846 2190 c HN 0.647 8.976 8.230 0.166 0.000 0.478 2191 T N 5.390 120.038 114.554 0.157 0.000 3.053 2191 T HA 0.326 4.997 4.350 0.536 0.000 0.363 2191 T C -0.014 174.677 174.700 -0.017 0.000 1.239 2191 T CA -0.531 61.721 62.100 0.253 0.000 1.071 2191 T CB -0.954 68.023 68.868 0.180 0.000 1.089 2191 T HN -0.056 8.237 8.240 0.088 0.000 0.527 2192 c N 4.423 122.628 118.600 -0.659 0.000 2.935 2192 c HA -0.262 4.038 4.570 -0.609 -0.095 0.316 2192 c C -0.994 172.817 174.090 -0.466 0.000 1.364 2192 c CA 0.897 56.584 56.329 -1.069 0.000 1.917 2192 c CB 0.459 41.499 42.510 -2.449 0.000 2.288 2192 c HN 0.006 7.775 8.230 -0.769 0.000 0.720 2193 E N 1.022 121.023 120.200 -0.331 0.000 2.341 2193 E HA -0.331 3.983 4.350 -0.061 0.000 0.256 2193 E C -0.549 176.077 176.600 0.044 0.000 1.125 2193 E CA 0.979 57.322 56.400 -0.094 0.000 0.939 2193 E CB -0.440 29.215 29.700 -0.074 0.000 0.991 2193 E HN 0.275 8.395 8.360 -0.400 0.000 0.458 2194 E N 5.187 125.450 120.200 0.106 0.000 3.595 2194 E HA -0.318 4.187 4.350 0.258 0.000 0.289 2194 E C 0.349 177.052 176.600 0.172 0.000 0.821 2194 E CA 1.620 58.123 56.400 0.172 0.000 0.990 2194 E CB 0.097 29.854 29.700 0.094 0.000 0.947 2194 E HN -0.008 8.392 8.360 0.068 0.000 0.547 2195 G N 0.732 109.660 108.800 0.213 0.000 2.227 2195 G HA2 -0.332 3.683 3.960 0.091 0.000 0.168 2195 G HA3 -0.332 3.701 3.960 0.122 0.000 0.168 2195 G C -1.352 173.673 174.900 0.210 0.000 1.006 2195 G CA -0.550 44.639 45.100 0.149 0.000 0.684 2195 G HN 0.683 9.119 8.290 0.244 0.000 0.489 2196 F N -1.509 118.444 119.950 0.005 0.000 2.780 2196 F HA 0.324 4.855 4.527 0.005 0.000 0.394 2196 F C -1.733 174.070 175.800 0.005 0.000 1.244 2196 F CA -2.900 55.103 58.000 0.006 0.000 1.133 2196 F CB 1.335 40.340 39.000 0.008 0.000 1.528 2196 F HN -0.981 7.686 8.300 0.612 0.000 0.496 2197 E N 0.635 120.276 120.200 -0.931 0.000 2.502 2197 E HA 0.398 4.159 4.350 -0.983 0.000 0.261 2197 E C -2.428 173.693 176.600 -0.798 0.000 0.974 2197 E CA -2.535 53.326 56.400 -0.898 0.000 0.795 2197 E CB 2.342 31.852 29.700 -0.317 0.000 1.385 2197 E HN 0.329 8.560 8.360 -0.214 0.000 0.400 2198 P HA 0.001 4.732 4.420 0.517 0.000 0.306 2198 P C -0.833 176.438 177.300 -0.048 0.000 1.301 2198 P CA -0.471 62.605 63.100 -0.041 0.000 0.744 2198 P CB 0.904 32.724 31.700 0.200 0.000 1.400 2199 G N -3.955 104.857 108.800 0.020 0.000 2.921 2199 G HA2 0.438 4.368 3.960 -0.049 0.000 0.291 2199 G HA3 0.438 4.386 3.960 -0.019 0.000 0.291 2199 G C -1.966 172.907 174.900 -0.045 0.000 1.370 2199 G CA -1.005 44.078 45.100 -0.027 0.000 0.847 2199 G HN -0.119 8.222 8.290 0.084 0.000 0.532 2200 P HA -0.043 4.338 4.420 -0.065 0.000 0.202 2200 P C -0.804 176.407 177.300 -0.147 0.000 1.189 2200 P CA 1.704 64.754 63.100 -0.085 0.000 0.921 2200 P CB 0.689 32.343 31.700 -0.077 0.000 0.756 2201 M N -7.470 111.996 119.600 -0.224 0.000 3.404 2201 M HA 0.431 4.893 4.480 -0.535 -0.303 0.398 2201 M C -0.216 175.713 176.300 -0.617 0.000 1.599 2201 M CA -0.583 54.436 55.300 -0.468 0.000 0.696 2201 M CB 0.575 32.941 32.600 -0.390 0.000 1.427 2201 M HN -0.411 7.772 8.290 -0.179 0.000 0.502 2202 M N 0.353 119.715 119.600 -0.397 0.000 3.207 2202 M HA 0.265 4.585 4.480 -0.267 0.000 0.202 2202 M C -0.702 175.567 176.300 -0.053 0.000 1.730 2202 M CA 0.903 56.065 55.300 -0.230 0.000 1.461 2202 M CB 1.157 33.709 32.600 -0.080 0.000 1.013 2202 M HN -0.041 8.090 8.290 -0.265 0.000 0.592 2203 T N -3.987 110.597 114.554 0.049 0.000 2.669 2203 T HA 0.081 4.598 4.350 0.277 0.000 0.302 2203 T C -2.187 172.612 174.700 0.165 0.000 1.659 2203 T CA -0.585 61.618 62.100 0.172 0.000 0.979 2203 T CB 1.322 70.287 68.868 0.161 0.000 1.895 2203 T HN -0.547 7.704 8.240 0.017 0.000 0.466 2204 c N 1.203 119.897 118.600 0.157 0.000 2.534 2204 c HA 0.051 4.875 4.570 0.423 0.000 0.385 2204 c C -1.153 173.058 174.090 0.201 0.000 1.264 2204 c CA -0.004 56.454 56.329 0.214 0.000 2.342 2204 c CB -0.483 42.027 42.510 -0.000 0.000 2.564 2204 c HN 0.332 8.635 8.230 0.122 0.000 0.603 2205 E N 0.000 120.378 120.200 0.296 0.000 2.725 2205 E HA 0.000 4.430 4.350 0.133 0.000 0.291 2205 E CA 0.000 56.507 56.400 0.179 0.000 0.976 2205 E CB 0.000 29.764 29.700 0.107 0.000 0.812 2205 E HN 0.000 8.676 8.360 0.527 0.000 0.440