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 2dy7_1_A DATA FIRST_RESID 172 DATA SEQUENCE QPEDFHGIDI VINHRLKTSL EEGKVLEKTV PDLNNCKENY EFLIKWTDES DATA SEQUENCE HLHNTWETYE SIGQVRGLKR LDNYCKQFII E 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 172 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 172 Q C 0.000 176.010 176.000 0.017 0.000 1.003 172 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 172 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 173 P HA 0.239 4.662 4.420 0.004 0.000 0.302 173 P C -1.564 175.738 177.300 0.005 0.000 1.301 173 P CA -0.586 62.513 63.100 -0.001 0.000 0.745 173 P CB 0.894 32.583 31.700 -0.019 0.000 1.331 174 E N -1.316 118.866 120.200 -0.029 0.000 2.279 174 E HA 0.089 4.458 4.350 0.033 0.000 0.252 174 E C -1.390 175.033 176.600 -0.294 0.000 0.894 174 E CA 0.325 56.691 56.400 -0.057 0.000 0.785 174 E CB 1.238 30.957 29.700 0.032 0.000 1.237 174 E HN 0.092 8.424 8.360 -0.047 0.000 0.418 175 D N 5.250 125.434 120.400 -0.360 0.000 2.672 175 D HA 0.087 4.369 4.640 -0.597 0.000 0.287 175 D C -1.024 175.011 176.300 -0.441 0.000 1.559 175 D CA -0.385 53.337 54.000 -0.463 0.000 0.796 175 D CB 0.495 41.175 40.800 -0.201 0.000 1.181 175 D HN 0.037 8.300 8.370 -0.179 0.000 0.458 176 F N -0.889 119.103 119.950 0.070 0.000 2.657 176 F HA -0.169 4.390 4.527 0.053 0.000 0.354 176 F C -0.528 175.414 175.800 0.237 0.000 1.148 176 F CA -0.521 57.555 58.000 0.128 0.000 1.368 176 F CB 0.185 39.281 39.000 0.159 0.000 1.036 176 F HN -0.608 7.359 8.300 -0.554 0.000 0.619 177 H N -1.374 117.863 119.070 0.280 0.000 2.767 177 H HA -0.161 4.453 4.556 0.098 0.000 0.380 177 H C -0.900 174.616 175.328 0.315 0.000 1.409 177 H CA -0.157 56.006 56.048 0.191 0.000 1.463 177 H CB 0.854 30.687 29.762 0.119 0.000 1.514 177 H HN -0.025 8.532 8.280 0.462 0.000 0.619 178 G N -1.900 106.985 108.800 0.141 0.000 4.032 178 G HA2 0.003 4.015 3.960 0.086 0.000 0.209 178 G HA3 0.003 4.289 3.960 0.286 -0.154 0.209 178 G C -2.020 172.935 174.900 0.092 0.000 1.510 178 G CA 0.047 45.243 45.100 0.160 0.000 0.955 178 G HN 0.026 8.388 8.290 0.120 0.000 0.583 179 I N 0.902 121.405 120.570 -0.112 0.000 2.331 179 I HA -0.039 3.646 4.170 -0.807 0.000 0.292 179 I C -2.341 173.598 176.117 -0.297 0.000 0.998 179 I CA -0.168 60.860 61.300 -0.453 0.000 1.267 179 I CB 2.399 40.091 38.000 -0.513 0.000 1.386 179 I HN -0.749 7.428 8.210 -0.054 0.000 0.476 180 D N 6.830 127.032 120.400 -0.330 0.000 2.269 180 D HA -0.059 4.516 4.640 -0.109 0.000 0.220 180 D C -0.860 175.316 176.300 -0.207 0.000 0.962 180 D CA 1.851 55.738 54.000 -0.187 0.000 0.884 180 D CB 2.419 43.135 40.800 -0.140 0.000 1.023 180 D HN -0.249 7.835 8.370 -0.476 0.000 0.484 181 I N -3.267 117.120 120.570 -0.304 0.000 2.787 181 I HA 0.122 4.180 4.170 -0.187 0.000 0.294 181 I C -2.296 173.595 176.117 -0.376 0.000 1.365 181 I CA -0.515 60.634 61.300 -0.252 0.000 1.029 181 I CB 4.527 42.428 38.000 -0.165 0.000 1.313 181 I HN -0.374 7.587 8.210 -0.415 0.000 0.431 182 V N 7.716 127.418 119.914 -0.354 0.000 2.313 182 V HA 0.147 4.021 4.120 -0.678 -0.160 0.252 182 V C 0.516 176.303 176.094 -0.512 0.000 1.112 182 V CA 0.098 62.037 62.300 -0.602 0.000 0.984 182 V CB -1.197 30.132 31.823 -0.823 0.000 1.157 182 V HN 0.427 8.490 8.190 -0.212 0.000 0.493 183 I N 7.002 127.292 120.570 -0.466 0.000 2.248 183 I HA -0.401 3.650 4.170 -0.197 0.000 0.248 183 I C 0.208 176.149 176.117 -0.294 0.000 1.107 183 I CA 1.234 62.344 61.300 -0.317 0.000 1.373 183 I CB -0.873 36.928 38.000 -0.332 0.000 1.055 183 I HN -0.019 7.880 8.210 -0.518 0.000 0.418 184 N N -5.574 112.844 118.700 -0.471 0.000 3.411 184 N HA 0.152 4.959 4.740 0.111 0.000 0.312 184 N C -2.591 172.807 175.510 -0.186 0.000 1.454 184 N CA -0.134 52.817 53.050 -0.164 0.000 0.863 184 N CB 1.615 40.089 38.487 -0.022 0.000 1.747 184 N HN -0.836 7.107 8.380 -0.706 0.014 0.474 185 H N -2.766 116.393 119.070 0.149 0.000 2.902 185 H HA 0.312 4.963 4.556 0.097 -0.037 0.297 185 H C -2.639 172.972 175.328 0.471 0.000 1.406 185 H CA -0.069 56.108 56.048 0.214 0.000 1.134 185 H CB 2.796 32.622 29.762 0.107 0.000 1.833 185 H HN -0.211 8.183 8.280 0.191 0.000 0.527 186 R N -4.951 115.722 120.500 0.288 0.000 2.979 186 R HA 0.125 4.573 4.340 0.180 0.000 0.286 186 R C -2.956 173.233 176.300 -0.185 0.000 0.972 186 R CA -0.918 55.247 56.100 0.108 0.000 0.828 186 R CB 0.895 31.143 30.300 -0.085 0.000 1.368 186 R HN 0.324 8.785 8.270 0.319 0.000 0.511 187 L N 1.180 122.036 121.223 -0.611 0.000 2.543 187 L HA -0.165 3.215 4.340 -1.599 0.000 0.285 187 L C 0.415 177.057 176.870 -0.380 0.000 1.236 187 L CA 1.010 55.340 54.840 -0.851 0.000 0.871 187 L CB 1.027 42.767 42.059 -0.532 0.000 1.121 187 L HN 0.451 8.440 8.230 -0.402 0.000 0.501 188 K N 4.139 124.378 120.400 -0.269 0.000 2.715 188 K HA -0.018 4.286 4.320 -0.026 0.000 0.248 188 K C 0.152 176.704 176.600 -0.079 0.000 1.276 188 K CA 0.500 56.743 56.287 -0.075 0.000 1.209 188 K CB -1.743 30.771 32.500 0.023 0.000 1.509 188 K HN 0.304 8.351 8.250 -0.339 0.000 0.261 189 T N 3.967 118.450 114.554 -0.118 0.000 2.881 189 T HA -0.242 4.054 4.350 -0.091 0.000 0.270 189 T C 0.474 175.138 174.700 -0.060 0.000 1.068 189 T CA 3.324 65.365 62.100 -0.098 0.000 1.131 189 T CB 0.112 68.902 68.868 -0.130 0.000 0.871 189 T HN 0.382 8.463 8.240 -0.157 0.064 0.479 190 S N -2.893 112.781 115.700 -0.044 0.000 3.521 190 S HA -0.329 4.142 4.470 0.001 0.000 0.362 190 S C -0.345 174.238 174.600 -0.028 0.000 1.044 190 S CA 1.146 59.337 58.200 -0.014 0.000 1.091 190 S CB -0.904 62.301 63.200 0.010 0.000 0.908 190 S HN 0.227 8.482 8.310 -0.052 0.024 0.473 191 L N -5.215 115.976 121.223 -0.054 0.000 4.625 191 L HA -0.401 3.900 4.340 -0.065 0.000 0.428 191 L C -0.414 176.433 176.870 -0.039 0.000 1.129 191 L CA 1.849 56.659 54.840 -0.051 0.000 0.978 191 L CB -0.437 41.600 42.059 -0.037 0.000 2.043 191 L HN -0.131 8.034 8.230 -0.077 0.018 0.847 192 E N -1.390 118.788 120.200 -0.037 0.000 2.110 192 E HA -0.030 4.306 4.350 -0.023 0.000 0.193 192 E C -0.006 176.573 176.600 -0.035 0.000 0.950 192 E CA 0.479 56.862 56.400 -0.028 0.000 0.840 192 E CB 1.864 31.552 29.700 -0.019 0.000 0.809 192 E HN 0.328 8.446 8.360 -0.041 0.217 0.465 193 E N -4.072 116.102 120.200 -0.045 0.000 9.212 193 E HA -0.411 3.904 4.350 -0.059 0.000 0.454 193 E C -0.315 176.264 176.600 -0.035 0.000 1.405 193 E CA 0.983 57.354 56.400 -0.048 0.000 2.440 193 E CB -0.073 29.597 29.700 -0.050 0.000 1.035 193 E HN -0.687 7.643 8.360 -0.050 0.000 0.400 194 G N 0.341 109.120 108.800 -0.033 0.000 4.003 194 G HA2 -0.145 3.802 3.960 -0.021 0.000 0.204 194 G HA3 -0.145 3.803 3.960 -0.020 0.000 0.204 194 G C -1.502 173.385 174.900 -0.022 0.000 1.077 194 G CA 0.499 45.585 45.100 -0.024 0.000 0.872 194 G HN 0.445 8.712 8.290 -0.039 0.000 0.350 195 K N 1.142 121.527 120.400 -0.025 0.000 2.482 195 K HA 0.448 4.757 4.320 -0.018 0.000 0.257 195 K C -1.403 175.180 176.600 -0.028 0.000 0.969 195 K CA -0.767 55.508 56.287 -0.021 0.000 0.842 195 K CB 2.888 35.380 32.500 -0.013 0.000 1.359 195 K HN -0.247 7.985 8.250 -0.031 0.000 0.441 196 V N -0.996 118.905 119.914 -0.022 0.000 2.975 196 V HA 0.427 4.523 4.120 -0.039 0.000 0.318 196 V C -1.420 174.667 176.094 -0.011 0.000 1.077 196 V CA -0.686 61.600 62.300 -0.024 0.000 1.000 196 V CB 1.205 33.017 31.823 -0.019 0.000 1.066 196 V HN -0.035 8.146 8.190 -0.015 0.000 0.452 197 L N 1.347 122.566 121.223 -0.006 0.000 2.504 197 L HA 0.269 4.622 4.340 0.022 0.000 0.265 197 L C 0.144 177.039 176.870 0.041 0.000 0.975 197 L CA 0.580 55.433 54.840 0.021 0.000 0.864 197 L CB 1.661 43.736 42.059 0.026 0.000 1.212 197 L HN -0.010 8.210 8.230 -0.018 0.000 0.416 198 E N 2.758 122.982 120.200 0.040 0.000 2.335 198 E HA 0.005 4.386 4.350 0.051 0.000 0.191 198 E C 0.051 176.687 176.600 0.059 0.000 1.077 198 E CA 0.452 56.880 56.400 0.047 0.000 1.010 198 E CB -0.087 29.632 29.700 0.031 0.000 1.141 198 E HN 0.426 8.805 8.360 0.031 0.000 0.452 199 K N -0.153 120.293 120.400 0.076 0.000 2.458 199 K HA 0.010 4.365 4.320 0.058 0.000 0.194 199 K C -0.802 175.857 176.600 0.098 0.000 1.024 199 K CA -0.140 56.193 56.287 0.077 0.000 1.108 199 K CB -0.430 32.116 32.500 0.077 0.000 0.846 199 K HN -0.189 8.010 8.250 0.081 0.100 0.518 200 T N -2.367 112.263 114.554 0.127 0.000 0.595 200 T HA -0.435 4.032 4.350 0.195 0.000 0.770 200 T C -0.997 173.778 174.700 0.126 0.000 0.990 200 T CA 1.893 64.079 62.100 0.144 0.000 4.051 200 T CB -0.346 68.576 68.868 0.089 0.000 2.290 200 T HN -0.429 7.798 8.240 0.123 0.087 0.399 201 V N -5.390 114.552 119.914 0.047 0.000 2.509 201 V HA 0.401 4.513 4.120 -0.012 0.000 0.289 201 V C -2.348 173.728 176.094 -0.029 0.000 1.026 201 V CA -3.979 58.295 62.300 -0.042 0.000 0.872 201 V CB 2.055 33.727 31.823 -0.251 0.000 1.017 201 V HN -0.245 7.978 8.190 0.055 0.000 0.436 202 P HA 0.133 4.545 4.420 -0.013 0.000 0.214 202 P C -0.964 176.318 177.300 -0.029 0.000 1.152 202 P CA 0.970 64.062 63.100 -0.015 0.000 0.874 202 P CB 1.331 33.029 31.700 -0.002 0.000 0.782 203 D N -3.854 116.529 120.400 -0.027 0.000 2.595 203 D HA 0.016 4.633 4.640 -0.038 0.000 0.268 203 D C 0.486 176.761 176.300 -0.043 0.000 1.181 203 D CA -1.556 52.423 54.000 -0.034 0.000 1.085 203 D CB 1.045 41.830 40.800 -0.026 0.000 1.186 203 D HN -0.593 7.766 8.370 -0.018 0.000 0.621 204 L N -2.892 118.301 121.223 -0.050 0.000 2.418 204 L HA -0.020 4.293 4.340 -0.045 0.000 0.218 204 L C 0.388 177.213 176.870 -0.075 0.000 1.125 204 L CA 1.709 56.510 54.840 -0.066 0.000 0.835 204 L CB 0.076 42.079 42.059 -0.093 0.000 0.953 204 L HN 0.125 8.326 8.230 -0.049 0.000 0.454 205 N N -0.211 118.459 118.700 -0.050 0.000 2.092 205 N HA -0.299 4.405 4.740 -0.060 0.000 0.189 205 N C 2.268 177.788 175.510 0.017 0.000 1.040 205 N CA 3.478 56.509 53.050 -0.032 0.000 0.845 205 N CB -0.932 37.544 38.487 -0.019 0.000 1.017 205 N HN 0.034 8.425 8.380 -0.042 -0.037 0.426 206 N N 0.885 119.604 118.700 0.030 0.000 2.049 206 N HA -0.353 4.645 4.740 0.097 -0.200 0.198 206 N C 2.049 177.659 175.510 0.166 0.000 1.030 206 N CA 3.363 56.465 53.050 0.086 0.000 0.870 206 N CB 0.177 38.699 38.487 0.057 0.000 1.045 206 N HN -0.111 8.608 8.380 0.010 -0.333 0.434 207 C N -2.019 117.333 119.300 0.088 0.000 2.508 207 C HA -0.234 4.457 4.460 0.385 0.000 0.280 207 C C 1.860 177.050 174.990 0.333 0.000 1.262 207 C CA 3.084 62.223 59.018 0.202 0.000 1.706 207 C CB -0.995 26.786 27.740 0.069 0.000 2.078 207 C HN -0.291 7.948 8.230 0.005 -0.006 0.480 208 K N 0.100 120.575 120.400 0.126 0.000 2.293 208 K HA -0.294 3.978 4.320 -0.081 0.000 0.204 208 K C 1.287 177.934 176.600 0.077 0.000 1.045 208 K CA 2.652 58.910 56.287 -0.048 0.000 0.933 208 K CB -0.252 32.072 32.500 -0.294 0.000 0.736 208 K HN 0.320 8.482 8.250 0.039 0.111 0.463 209 E N -4.337 115.934 120.200 0.119 0.000 2.364 209 E HA 0.015 4.416 4.350 0.085 0.000 0.196 209 E C 0.130 176.819 176.600 0.149 0.000 0.990 209 E CA 0.632 57.098 56.400 0.110 0.000 0.886 209 E CB 1.108 30.858 29.700 0.082 0.000 0.866 209 E HN -0.001 8.270 8.360 0.131 0.168 0.493 210 N N -1.257 117.579 118.700 0.227 0.000 2.805 210 N HA 0.133 4.946 4.740 0.121 0.000 0.216 210 N C -2.035 173.588 175.510 0.189 0.000 1.447 210 N CA 0.569 53.719 53.050 0.168 0.000 0.785 210 N CB 1.700 40.252 38.487 0.108 0.000 1.458 210 N HN -0.295 8.141 8.380 0.303 0.125 0.547 211 Y N -1.232 119.143 120.300 0.125 0.000 2.604 211 Y HA 0.032 4.753 4.550 0.010 -0.165 0.331 211 Y C -2.605 173.290 175.900 -0.007 0.000 1.158 211 Y CA -0.113 58.008 58.100 0.035 0.000 1.056 211 Y CB 4.288 42.773 38.460 0.042 0.000 1.330 211 Y HN -0.481 7.998 8.280 0.332 0.000 0.457 212 E N -0.891 119.297 120.200 -0.020 0.000 2.334 212 E HA 0.445 4.977 4.350 0.304 0.000 0.256 212 E C -1.697 174.682 176.600 -0.369 0.000 0.958 212 E CA -2.176 54.265 56.400 0.068 0.000 0.821 212 E CB 3.376 33.212 29.700 0.227 0.000 1.269 212 E HN 1.015 9.240 8.360 -0.030 0.117 0.413 213 F N -4.324 115.758 119.950 0.219 0.000 2.604 213 F HA 0.204 4.810 4.527 -0.036 -0.101 0.316 213 F C -1.943 173.472 175.800 -0.642 0.000 1.136 213 F CA -0.729 57.176 58.000 -0.159 0.000 0.989 213 F CB 4.699 43.532 39.000 -0.279 0.000 1.258 213 F HN 0.887 9.406 8.300 0.366 0.000 0.451 214 L N 3.514 123.981 121.223 -1.261 0.000 2.456 214 L HA 0.206 3.699 4.340 -1.713 -0.181 0.277 214 L C -1.292 175.075 176.870 -0.838 0.000 1.124 214 L CA -0.489 53.406 54.840 -1.576 0.000 0.880 214 L CB 0.206 41.132 42.059 -1.888 0.000 1.192 214 L HN 0.954 8.274 8.230 -1.276 0.145 0.463 215 I N 7.034 127.236 120.570 -0.615 0.000 2.291 215 I HA 0.099 3.783 4.170 -0.811 0.000 0.290 215 I C -0.764 174.838 176.117 -0.858 0.000 1.050 215 I CA -2.600 58.216 61.300 -0.807 0.000 1.245 215 I CB -1.016 36.425 38.000 -0.930 0.000 1.405 215 I HN 1.281 9.126 8.210 -0.431 0.107 0.478 216 K N 8.669 128.658 120.400 -0.685 0.000 2.228 216 K HA 0.055 4.170 4.320 -0.341 0.000 0.284 216 K C -1.084 175.241 176.600 -0.458 0.000 1.088 216 K CA -0.536 55.481 56.287 -0.450 0.000 0.941 216 K CB 0.022 32.329 32.500 -0.322 0.000 1.158 216 K HN 0.963 8.721 8.250 -0.639 0.109 0.438 217 W N 4.301 125.490 121.300 -0.185 0.000 2.141 217 W HA 0.023 4.589 4.660 -0.156 0.000 0.354 217 W C 0.915 177.355 176.519 -0.132 0.000 1.297 217 W CA -0.399 56.853 57.345 -0.155 0.000 1.380 217 W CB 0.999 30.372 29.460 -0.146 0.000 1.168 217 W HN -0.480 7.754 8.180 0.091 0.000 0.639 218 T N -3.322 111.299 114.554 0.111 0.000 2.800 218 T HA -0.262 4.102 4.350 0.023 0.000 0.283 218 T C 0.447 175.164 174.700 0.028 0.000 0.999 218 T CA 0.761 62.883 62.100 0.037 0.000 1.176 218 T CB 0.705 69.579 68.868 0.010 0.000 0.973 218 T HN 0.326 8.650 8.240 0.141 0.000 0.519 219 D N 6.226 126.639 120.400 0.021 0.000 2.545 219 D HA 0.011 4.662 4.640 0.018 0.000 0.227 219 D C 0.432 176.725 176.300 -0.013 0.000 1.150 219 D CA -0.252 53.757 54.000 0.016 0.000 1.046 219 D CB -0.959 39.864 40.800 0.039 0.000 1.098 219 D HN 0.217 8.600 8.370 0.021 0.000 0.502 220 E N 3.418 123.580 120.200 -0.063 0.000 2.047 220 E HA -0.163 4.175 4.350 -0.020 0.000 0.191 220 E C 0.037 176.601 176.600 -0.061 0.000 0.987 220 E CA 2.431 58.791 56.400 -0.067 0.000 0.799 220 E CB 0.602 30.228 29.700 -0.123 0.000 0.752 220 E HN 0.005 8.278 8.360 -0.094 0.031 0.449 221 S N -5.273 110.357 115.700 -0.117 0.000 6.009 221 S HA -0.090 4.380 4.470 0.000 0.000 0.104 221 S C -0.226 174.366 174.600 -0.012 0.000 1.171 221 S CA 0.565 58.748 58.200 -0.029 0.000 1.364 221 S CB -0.194 63.028 63.200 0.037 0.000 1.747 221 S HN -0.270 7.909 8.310 -0.219 0.000 0.498 222 H N 0.084 119.171 119.070 0.028 0.000 2.648 222 H HA 0.018 4.586 4.556 0.019 0.000 0.265 222 H C -0.915 174.441 175.328 0.047 0.000 0.961 222 H CA 0.172 56.235 56.048 0.025 0.000 1.185 222 H CB 0.399 30.166 29.762 0.009 0.000 1.449 222 H HN -0.052 7.966 8.280 -0.437 0.000 0.523 223 L N 1.594 122.546 121.223 -0.451 0.000 2.331 223 L HA 0.071 4.405 4.340 -0.010 0.000 0.278 223 L C -0.987 175.922 176.870 0.065 0.000 1.106 223 L CA -0.259 54.482 54.840 -0.165 0.000 0.824 223 L CB 0.636 42.513 42.059 -0.304 0.000 1.142 223 L HN -0.602 7.148 8.230 -0.731 0.041 0.443 224 H N 4.891 123.973 119.070 0.020 0.000 2.864 224 H HA 0.280 4.861 4.556 0.041 0.000 0.354 224 H C -0.654 174.750 175.328 0.127 0.000 1.208 224 H CA -2.033 54.051 56.048 0.059 0.000 1.191 224 H CB 3.019 32.816 29.762 0.059 0.000 1.889 224 H HN 0.222 8.611 8.280 0.181 0.000 0.574 225 N N 1.231 119.502 118.700 -0.715 0.000 2.283 225 N HA -0.236 4.579 4.740 -0.133 -0.155 0.236 225 N C -0.816 174.671 175.510 -0.038 0.000 1.252 225 N CA 1.652 54.498 53.050 -0.340 0.000 0.856 225 N CB 0.421 38.574 38.487 -0.558 0.000 1.099 225 N HN 0.207 7.493 8.380 -1.823 0.000 0.444 226 T N -3.666 110.938 114.554 0.082 0.000 2.843 226 T HA 0.290 4.786 4.350 0.243 0.000 0.302 226 T C -2.188 172.557 174.700 0.075 0.000 1.232 226 T CA -1.135 61.083 62.100 0.197 0.000 1.009 226 T CB 1.824 70.850 68.868 0.263 0.000 1.254 226 T HN 0.007 8.264 8.240 0.029 0.000 0.504 227 W N 0.667 122.037 121.300 0.116 0.000 2.309 227 W HA 0.222 5.092 4.660 0.079 -0.163 0.332 227 W C -0.418 176.178 176.519 0.129 0.000 0.962 227 W CA -0.740 56.661 57.345 0.092 0.000 1.497 227 W CB 0.287 29.772 29.460 0.042 0.000 1.308 227 W HN 0.271 8.736 8.180 0.475 0.000 0.384 228 E N 3.019 123.386 120.200 0.279 0.000 2.446 228 E HA 0.366 4.865 4.350 0.249 0.000 0.251 228 E C -1.082 175.687 176.600 0.281 0.000 1.087 228 E CA -1.918 54.647 56.400 0.274 0.000 0.937 228 E CB 3.068 32.975 29.700 0.346 0.000 1.254 228 E HN -0.151 8.311 8.360 0.171 0.000 0.479 229 T N -5.742 108.966 114.554 0.257 0.000 2.896 229 T HA 0.382 5.027 4.350 0.493 0.000 0.297 229 T C 0.917 175.773 174.700 0.260 0.000 1.108 229 T CA -1.892 60.410 62.100 0.336 0.000 1.004 229 T CB 3.000 72.046 68.868 0.298 0.000 1.159 229 T HN -0.170 8.202 8.240 0.219 0.000 0.499 230 Y N 2.569 123.017 120.300 0.247 0.000 2.219 230 Y HA -0.514 4.077 4.550 0.069 0.000 0.283 230 Y C 1.620 177.591 175.900 0.118 0.000 1.191 230 Y CA 4.974 63.150 58.100 0.127 0.000 1.199 230 Y CB -0.375 38.154 38.460 0.116 0.000 0.972 230 Y HN 0.820 9.495 8.280 0.659 0.000 0.527 231 E N -4.264 116.108 120.200 0.288 0.000 2.401 231 E HA -0.298 4.157 4.350 0.175 0.000 0.199 231 E C 0.081 176.769 176.600 0.147 0.000 1.023 231 E CA 2.483 58.996 56.400 0.188 0.000 0.859 231 E CB -0.509 29.290 29.700 0.165 0.000 0.780 231 E HN -0.007 8.527 8.360 0.329 0.023 0.523 232 S N -2.518 113.273 115.700 0.152 0.000 2.631 232 S HA 0.040 4.570 4.470 0.100 0.000 0.246 232 S C 0.425 175.108 174.600 0.138 0.000 1.068 232 S CA 0.749 59.023 58.200 0.122 0.000 0.995 232 S CB 1.538 64.811 63.200 0.120 0.000 0.944 232 S HN 0.206 8.399 8.310 0.175 0.223 0.529 233 I N -1.382 119.266 120.570 0.129 0.000 4.025 233 I HA 0.482 4.795 4.170 0.238 0.000 0.336 233 I C -0.235 175.887 176.117 0.008 0.000 1.390 233 I CA -0.984 60.387 61.300 0.119 0.000 1.099 233 I CB 1.649 39.682 38.000 0.056 0.000 1.049 233 I HN 0.169 8.249 8.210 0.112 0.197 0.394 234 G N 2.553 111.395 108.800 0.071 0.000 3.574 234 G HA2 -0.032 3.982 3.960 0.089 0.000 0.262 234 G HA3 -0.032 4.147 3.960 0.229 -0.082 0.262 234 G C -0.911 174.052 174.900 0.106 0.000 1.231 234 G CA -0.131 45.046 45.100 0.128 0.000 1.608 234 G HN -0.192 8.045 8.290 0.113 0.121 0.628 235 Q N -1.628 118.225 119.800 0.089 0.000 2.407 235 Q HA 0.058 4.437 4.340 0.065 0.000 0.231 235 Q C -1.204 174.872 176.000 0.127 0.000 0.668 235 Q CA -0.108 55.750 55.803 0.092 0.000 1.042 235 Q CB -0.489 28.312 28.738 0.105 0.000 1.413 235 Q HN -0.276 7.950 8.270 0.081 0.093 0.350 236 V N -5.664 114.315 119.914 0.110 0.000 3.823 236 V HA 0.353 4.613 4.120 0.233 0.000 0.594 236 V C -0.871 175.273 176.094 0.083 0.000 1.832 236 V CA -1.002 61.412 62.300 0.190 0.000 2.447 236 V CB 1.392 33.402 31.823 0.311 0.000 1.172 236 V HN -0.609 7.618 8.190 0.062 0.000 0.640 237 R N -1.283 119.211 120.500 -0.010 0.000 3.922 237 R HA -0.395 3.912 4.340 -0.055 0.000 0.447 237 R C 0.146 176.398 176.300 -0.079 0.000 1.035 237 R CA 1.664 57.739 56.100 -0.042 0.000 1.289 237 R CB -1.105 29.187 30.300 -0.013 0.000 1.906 237 R HN 0.093 8.349 8.270 -0.023 0.000 0.540 238 G N -1.777 106.962 108.800 -0.101 0.000 2.434 238 G HA2 -0.257 3.531 3.960 -0.288 0.000 0.214 238 G HA3 -0.257 3.540 3.960 -0.273 0.000 0.214 238 G C 0.638 175.394 174.900 -0.239 0.000 1.202 238 G CA 1.794 46.753 45.100 -0.235 0.000 0.788 238 G HN 0.303 8.461 8.290 -0.042 0.107 0.539 239 L N -0.023 121.098 121.223 -0.169 0.000 2.103 239 L HA -0.485 3.812 4.340 -0.071 0.000 0.215 239 L C 2.348 179.197 176.870 -0.034 0.000 1.080 239 L CA 3.152 57.966 54.840 -0.042 0.000 0.764 239 L CB -1.103 41.017 42.059 0.101 0.000 0.890 239 L HN -0.657 7.500 8.230 -0.122 0.000 0.435 240 K N -1.367 119.000 120.400 -0.055 0.000 1.984 240 K HA -0.364 3.941 4.320 -0.024 0.000 0.209 240 K C 2.073 178.640 176.600 -0.056 0.000 1.046 240 K CA 3.215 59.476 56.287 -0.044 0.000 0.934 240 K CB -0.611 31.861 32.500 -0.047 0.000 0.717 240 K HN -0.303 7.792 8.250 -0.065 0.116 0.438 241 R N -1.045 119.399 120.500 -0.093 0.000 2.115 241 R HA -0.227 4.086 4.340 -0.045 0.000 0.230 241 R C 2.851 179.097 176.300 -0.090 0.000 1.111 241 R CA 3.058 59.105 56.100 -0.089 0.000 0.976 241 R CB 0.036 30.251 30.300 -0.142 0.000 0.870 241 R HN -0.656 7.546 8.270 -0.113 0.000 0.445 242 L N -0.354 120.754 121.223 -0.193 0.000 2.156 242 L HA -0.193 3.964 4.340 -0.305 0.000 0.208 242 L C 1.060 177.898 176.870 -0.053 0.000 1.095 242 L CA 2.166 56.839 54.840 -0.278 0.000 0.770 242 L CB -0.934 40.760 42.059 -0.609 0.000 0.914 242 L HN 0.922 8.873 8.230 -0.220 0.146 0.439 243 D N 0.507 120.905 120.400 -0.003 0.000 2.097 243 D HA -0.226 4.454 4.640 0.067 0.000 0.197 243 D C 2.367 178.685 176.300 0.030 0.000 0.984 243 D CA 4.001 58.024 54.000 0.039 0.000 0.826 243 D CB -0.209 40.604 40.800 0.022 0.000 0.973 243 D HN 0.506 8.618 8.370 -0.038 0.235 0.460 244 N N -1.420 117.296 118.700 0.026 0.000 2.453 244 N HA -0.266 4.463 4.740 -0.017 0.000 0.183 244 N C 1.499 177.051 175.510 0.070 0.000 1.041 244 N CA 2.425 55.486 53.050 0.018 0.000 0.900 244 N CB 0.292 38.786 38.487 0.012 0.000 0.961 244 N HN -0.365 8.022 8.380 0.013 0.000 0.443 245 Y N 0.353 120.669 120.300 0.026 0.000 2.231 245 Y HA -0.251 4.531 4.550 0.386 0.000 0.294 245 Y C 1.251 177.294 175.900 0.238 0.000 1.120 245 Y CA 3.685 61.920 58.100 0.224 0.000 1.141 245 Y CB 0.577 39.098 38.460 0.102 0.000 1.022 245 Y HN -0.632 7.598 8.280 0.206 0.174 0.523 246 C N -1.929 117.466 119.300 0.158 0.000 2.419 246 C HA -0.400 4.045 4.460 -0.024 0.000 0.281 246 C C 1.865 176.806 174.990 -0.081 0.000 1.336 246 C CA 3.947 62.980 59.018 0.024 0.000 1.770 246 C CB -0.518 27.267 27.740 0.075 0.000 1.929 246 C HN 0.517 8.780 8.230 0.232 0.106 0.509 247 K N -0.926 119.425 120.400 -0.081 0.000 2.243 247 K HA -0.193 4.067 4.320 -0.100 0.000 0.201 247 K C 1.012 177.484 176.600 -0.214 0.000 1.051 247 K CA 2.725 58.942 56.287 -0.117 0.000 0.970 247 K CB -0.780 31.670 32.500 -0.084 0.000 0.755 247 K HN -0.132 8.074 8.250 -0.037 0.022 0.465 248 Q N -2.855 116.746 119.800 -0.331 0.000 2.360 248 Q HA -0.017 4.031 4.340 -0.487 0.000 0.202 248 Q C 0.374 175.707 176.000 -1.111 0.000 0.915 248 Q CA 1.543 56.950 55.803 -0.661 0.000 0.943 248 Q CB 0.317 28.623 28.738 -0.719 0.000 1.064 248 Q HN -0.635 7.380 8.270 -0.248 0.106 0.511 249 F N -5.511 114.235 119.950 -0.340 0.000 2.897 249 F HA 0.120 4.530 4.527 -0.196 0.000 0.364 249 F C 0.010 175.687 175.800 -0.205 0.000 0.940 249 F CA 0.752 58.556 58.000 -0.327 0.000 1.106 249 F CB 2.750 41.302 39.000 -0.746 0.000 1.034 249 F HN -0.473 7.445 8.300 -0.318 0.191 0.583 250 I N -2.293 118.228 120.570 -0.082 0.000 4.403 250 I HA 0.040 4.197 4.170 -0.021 0.000 0.331 250 I C -1.822 174.254 176.117 -0.068 0.000 1.327 250 I CA 0.054 61.308 61.300 -0.077 0.000 1.175 250 I CB 2.780 40.684 38.000 -0.159 0.000 1.165 250 I HN 0.027 8.010 8.210 -0.136 0.145 0.413 251 I N -5.014 115.505 120.570 -0.085 0.000 3.550 251 I HA 0.382 4.647 4.170 -0.055 -0.128 0.307 251 I C -2.394 173.670 176.117 -0.088 0.000 1.178 251 I CA -2.717 58.540 61.300 -0.071 0.000 1.001 251 I CB 3.695 41.657 38.000 -0.064 0.000 1.360 251 I HN -0.431 7.712 8.210 -0.112 0.000 0.477 252 E N 0.000 120.156 120.200 -0.074 0.000 0.000 252 E HA 0.000 4.290 4.350 -0.100 0.000 0.000 252 E CA 0.000 56.352 56.400 -0.079 0.000 0.000 252 E CB 0.000 29.657 29.700 -0.072 0.000 0.000 252 E HN 0.000 8.324 8.360 -0.060 0.000 0.000