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 3op8_1_B DATA FIRST_RESID 243 DATA SEQUENCE GScKLPVKKA TVVYQGERVK IQEKFKNGML HGDKVSFFcK NKEKKcSYTE DATA SEQUENCE DAQcIDGTIE VPKcFKEHSS LAFWKTDASD VKPcA 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 243 G HA2 0.000 nan 3.960 nan 0.000 0.244 243 G HA3 0.000 4.024 3.960 0.106 0.000 0.244 243 G C 0.000 174.973 174.900 0.121 0.000 0.946 243 G CA 0.000 45.145 45.100 0.075 0.000 0.502 244 S N 0.973 116.715 115.700 0.070 0.000 2.519 244 S HA 0.553 5.153 4.470 0.069 -0.089 0.309 244 S C 0.246 174.864 174.600 0.031 0.000 1.100 244 S CA -1.483 56.750 58.200 0.056 0.000 1.059 244 S CB 1.262 64.488 63.200 0.044 0.000 1.008 244 S HN -0.009 8.332 8.310 0.051 0.000 0.478 245 c N 7.134 125.741 118.600 0.012 0.000 2.365 245 c HA 0.261 4.945 4.570 -0.003 -0.115 0.351 245 c C -0.578 173.504 174.090 -0.013 0.000 1.240 245 c CA -1.334 54.989 56.329 -0.010 0.000 2.062 245 c CB 1.439 43.926 42.510 -0.040 0.000 2.387 245 c HN 0.354 8.589 8.230 0.008 0.000 0.537 246 K N 2.458 122.852 120.400 -0.010 0.000 2.258 246 K HA -0.025 4.298 4.320 0.004 0.000 0.264 246 K C -0.315 176.274 176.600 -0.019 0.000 1.007 246 K CA -0.038 56.246 56.287 -0.005 0.000 0.941 246 K CB 0.680 33.180 32.500 0.000 0.000 0.966 246 K HN 0.374 8.619 8.250 -0.009 0.000 0.480 247 L N 2.174 123.394 121.223 -0.004 0.000 2.660 247 L HA -0.020 4.302 4.340 -0.030 0.000 0.272 247 L C -0.238 176.627 176.870 -0.008 0.000 1.194 247 L CA -0.335 54.502 54.840 -0.005 0.000 0.945 247 L CB 0.067 42.143 42.059 0.029 0.000 1.212 247 L HN 0.264 8.500 8.230 0.010 0.000 0.490 248 P HA 0.104 4.505 4.420 -0.033 0.000 0.251 248 P C -1.579 175.703 177.300 -0.030 0.000 1.223 248 P CA 0.451 63.530 63.100 -0.035 0.000 0.796 248 P CB 0.502 32.164 31.700 -0.063 0.000 1.068 249 V N -9.757 110.164 119.914 0.012 0.000 3.188 249 V HA 0.356 4.517 4.120 0.070 0.000 0.305 249 V C -1.829 174.326 176.094 0.102 0.000 1.232 249 V CA -2.899 59.439 62.300 0.063 0.000 1.043 249 V CB 3.711 35.564 31.823 0.049 0.000 1.068 249 V HN -0.937 7.230 8.190 0.026 0.039 0.439 250 K N -0.148 120.334 120.400 0.137 0.000 2.067 250 K HA -0.053 4.321 4.320 0.091 0.000 0.203 250 K C 0.369 177.051 176.600 0.137 0.000 1.048 250 K CA 1.794 58.152 56.287 0.117 0.000 0.954 250 K CB 0.930 33.492 32.500 0.104 0.000 0.737 250 K HN 0.048 8.795 8.250 0.165 -0.398 0.444 251 K N -2.878 117.641 120.400 0.198 0.000 2.507 251 K HA 0.235 4.828 4.320 0.141 -0.189 0.251 251 K C -2.491 174.279 176.600 0.284 0.000 0.943 251 K CA -0.391 56.011 56.287 0.192 0.000 0.794 251 K CB 3.095 35.710 32.500 0.190 0.000 1.188 251 K HN -0.696 7.924 8.250 0.245 -0.223 0.428 252 A N 4.111 127.065 122.820 0.223 0.000 2.565 252 A HA 0.434 4.968 4.320 0.356 0.000 0.298 252 A C -2.618 175.065 177.584 0.165 0.000 1.062 252 A CA 0.254 52.476 52.037 0.309 0.000 0.723 252 A CB 3.313 22.576 19.000 0.439 0.000 1.282 252 A HN 0.254 8.734 8.150 0.152 -0.239 0.400 253 T N 6.370 121.019 114.554 0.159 0.000 2.780 253 T HA 0.516 5.083 4.350 0.083 -0.167 0.294 253 T C -0.267 174.575 174.700 0.236 0.000 0.949 253 T CA 0.808 62.982 62.100 0.123 0.000 1.074 253 T CB 0.512 69.396 68.868 0.027 0.000 0.910 253 T HN 0.233 8.574 8.240 0.168 0.000 0.501 254 V N 0.298 120.292 119.914 0.135 0.000 3.141 254 V HA 0.849 5.119 4.120 0.086 -0.098 0.312 254 V C -2.405 173.758 176.094 0.116 0.000 1.157 254 V CA -3.775 58.539 62.300 0.023 0.000 1.041 254 V CB 3.849 35.448 31.823 -0.373 0.000 1.071 254 V HN 0.541 8.789 8.190 0.097 0.000 0.441 255 V N -0.470 119.448 119.914 0.007 0.000 2.407 255 V HA 0.352 4.737 4.120 0.123 -0.191 0.278 255 V C -1.274 174.874 176.094 0.089 0.000 1.037 255 V CA -0.968 61.366 62.300 0.057 0.000 0.900 255 V CB 0.909 32.726 31.823 -0.011 0.000 0.983 255 V HN -0.060 8.044 8.190 -0.145 0.000 0.459 256 Y N 8.164 128.472 120.300 0.012 0.000 2.338 256 Y HA 0.396 4.963 4.550 0.028 0.000 0.333 256 Y C -1.121 174.791 175.900 0.019 0.000 0.968 256 Y CA -2.029 56.095 58.100 0.041 0.000 1.123 256 Y CB 3.497 42.035 38.460 0.130 0.000 1.165 256 Y HN 0.639 9.045 8.280 0.211 0.000 0.452 257 Q N 8.956 128.430 119.800 -0.543 0.000 2.439 257 Q HA -0.450 3.682 4.340 -0.347 0.000 0.325 257 Q C -0.285 175.605 176.000 -0.184 0.000 1.372 257 Q CA 0.982 56.533 55.803 -0.420 0.000 0.909 257 Q CB -1.766 26.613 28.738 -0.598 0.000 1.167 257 Q HN 1.200 9.151 8.270 -0.533 0.000 0.418 258 G N -4.723 104.014 108.800 -0.105 0.000 2.245 258 G HA2 -0.477 3.465 3.960 -0.029 0.000 0.264 258 G HA3 -0.477 3.455 3.960 -0.046 0.000 0.264 258 G C -0.723 174.177 174.900 -0.001 0.000 0.985 258 G CA 0.132 45.206 45.100 -0.043 0.000 0.625 258 G HN 0.387 8.614 8.290 -0.105 0.000 0.536 259 E N 1.228 121.434 120.200 0.009 0.000 2.191 259 E HA 0.191 4.565 4.350 0.040 0.000 0.274 259 E C -0.952 175.700 176.600 0.087 0.000 0.948 259 E CA -1.511 54.916 56.400 0.045 0.000 0.802 259 E CB 1.634 31.359 29.700 0.041 0.000 1.137 259 E HN -0.467 7.813 8.360 -0.010 0.073 0.397 260 R N 3.077 123.631 120.500 0.090 0.000 2.340 260 R HA 0.400 5.038 4.340 0.155 -0.205 0.300 260 R C 0.091 176.438 176.300 0.078 0.000 1.069 260 R CA 0.505 56.672 56.100 0.112 0.000 0.984 260 R CB 0.436 30.788 30.300 0.088 0.000 1.003 260 R HN 0.363 8.676 8.270 0.073 0.000 0.459 261 V N -2.302 117.665 119.914 0.088 0.000 3.114 261 V HA 0.569 4.708 4.120 0.031 0.000 0.308 261 V C -1.970 174.152 176.094 0.047 0.000 1.168 261 V CA -2.797 59.535 62.300 0.053 0.000 1.015 261 V CB 4.471 36.323 31.823 0.049 0.000 1.050 261 V HN 0.514 8.771 8.190 0.112 0.000 0.433 262 K N 2.253 122.666 120.400 0.022 0.000 2.349 262 K HA 0.069 4.576 4.320 0.038 -0.165 0.288 262 K C 0.521 177.151 176.600 0.050 0.000 1.058 262 K CA 0.054 56.359 56.287 0.029 0.000 0.953 262 K CB -0.003 32.503 32.500 0.010 0.000 0.997 262 K HN 0.520 8.775 8.250 0.008 0.000 0.477 263 I N 5.833 126.447 120.570 0.072 0.000 2.361 263 I HA -0.515 3.799 4.170 0.240 0.000 0.251 263 I C 0.520 176.723 176.117 0.143 0.000 1.133 263 I CA 3.424 64.804 61.300 0.133 0.000 1.413 263 I CB 0.431 38.437 38.000 0.011 0.000 1.073 263 I HN 0.307 8.553 8.210 0.060 0.000 0.424 264 Q N -3.695 116.158 119.800 0.087 0.000 2.472 264 Q HA -0.222 4.169 4.340 0.084 0.000 0.208 264 Q C 1.120 177.146 176.000 0.044 0.000 0.958 264 Q CA 2.375 58.221 55.803 0.072 0.000 0.932 264 Q CB -1.316 27.461 28.738 0.065 0.000 1.007 264 Q HN 0.501 8.802 8.270 0.077 0.015 0.508 265 E N 1.665 121.878 120.200 0.022 0.000 2.075 265 E HA -0.124 4.216 4.350 -0.016 0.000 0.193 265 E C 2.230 178.780 176.600 -0.083 0.000 0.950 265 E CA 1.598 57.984 56.400 -0.022 0.000 0.859 265 E CB 0.158 29.841 29.700 -0.029 0.000 0.846 265 E HN -0.223 7.988 8.360 0.028 0.166 0.467 266 K N 0.627 120.938 120.400 -0.148 0.000 2.173 266 K HA -0.249 3.850 4.320 -0.368 0.000 0.207 266 K C 1.241 177.458 176.600 -0.639 0.000 1.046 266 K CA 2.293 58.331 56.287 -0.414 0.000 0.929 266 K CB 0.063 32.231 32.500 -0.553 0.000 0.720 266 K HN -0.365 7.824 8.250 -0.103 0.000 0.453 267 F N -3.883 115.985 119.950 -0.137 0.000 2.879 267 F HA 0.251 4.696 4.527 -0.137 0.000 0.354 267 F C -0.071 175.684 175.800 -0.075 0.000 1.291 267 F CA -1.187 56.736 58.000 -0.129 0.000 1.238 267 F CB -0.569 38.339 39.000 -0.153 0.000 1.005 267 F HN -0.644 7.659 8.300 0.045 0.024 0.508 268 K N 1.203 121.624 120.400 0.035 0.000 2.089 268 K HA -0.294 4.176 4.320 0.037 -0.127 0.210 268 K C 0.038 176.660 176.600 0.036 0.000 1.048 268 K CA 3.052 59.355 56.287 0.027 0.000 0.926 268 K CB -0.051 32.444 32.500 -0.007 0.000 0.714 268 K HN -0.608 7.565 8.250 -0.029 0.060 0.448 269 N N -2.764 115.957 118.700 0.034 0.000 2.380 269 N HA 0.116 4.873 4.740 0.028 0.000 0.255 269 N C -0.650 174.892 175.510 0.053 0.000 1.158 269 N CA -0.256 52.813 53.050 0.032 0.000 0.878 269 N CB -0.314 38.181 38.487 0.014 0.000 1.138 269 N HN -0.297 8.078 8.380 0.026 0.021 0.509 270 G N -0.597 108.251 108.800 0.081 0.000 2.757 270 G HA2 -0.386 3.606 3.960 0.052 0.000 0.638 270 G HA3 -0.386 3.605 3.960 0.052 0.000 0.638 270 G C -2.266 172.717 174.900 0.139 0.000 1.344 270 G CA -0.335 44.810 45.100 0.075 0.000 0.855 270 G HN -0.492 7.787 8.290 0.092 0.065 0.537 271 M N -1.377 118.252 119.600 0.047 0.000 2.537 271 M HA 0.201 4.810 4.480 0.215 0.000 0.324 271 M C -0.320 176.010 176.300 0.051 0.000 1.187 271 M CA -0.096 55.225 55.300 0.035 0.000 0.993 271 M CB 2.798 35.255 32.600 -0.237 0.000 1.666 271 M HN -0.109 8.178 8.290 -0.005 0.000 0.461 272 L N -1.494 119.783 121.223 0.090 0.000 2.379 272 L HA 0.284 4.677 4.340 0.088 0.000 0.269 272 L C 0.216 177.138 176.870 0.086 0.000 1.084 272 L CA -1.524 53.371 54.840 0.093 0.000 0.802 272 L CB 1.058 43.181 42.059 0.107 0.000 1.175 272 L HN -0.038 8.572 8.230 0.132 -0.301 0.448 273 H N 3.349 122.432 119.070 0.022 0.000 3.195 273 H HA -0.635 3.925 4.556 0.007 0.000 0.302 273 H C 1.417 176.762 175.328 0.028 0.000 0.950 273 H CA 2.795 58.853 56.048 0.016 0.000 1.398 273 H CB 0.138 29.909 29.762 0.014 0.000 1.377 273 H HN -0.069 8.337 8.280 0.210 0.000 0.572 274 G N 6.304 114.849 108.800 -0.425 0.000 2.225 274 G HA2 -0.563 3.217 3.960 -0.301 0.000 0.254 274 G HA3 -0.563 3.331 3.960 -0.111 0.000 0.254 274 G C -0.278 174.587 174.900 -0.058 0.000 0.988 274 G CA -0.191 44.774 45.100 -0.224 0.000 0.625 274 G HN 0.782 8.725 8.290 -0.578 0.000 0.527 275 D N 1.192 121.585 120.400 -0.013 0.000 2.458 275 D HA -0.085 4.669 4.640 0.190 0.000 0.243 275 D C -1.484 174.819 176.300 0.005 0.000 1.146 275 D CA 0.910 54.957 54.000 0.079 0.000 0.877 275 D CB 0.782 41.621 40.800 0.066 0.000 1.176 275 D HN -0.386 7.894 8.370 -0.027 0.074 0.461 276 K N 2.608 123.071 120.400 0.105 0.000 2.427 276 K HA 0.629 5.087 4.320 -0.037 -0.160 0.252 276 K C -1.455 175.191 176.600 0.075 0.000 0.931 276 K CA -1.514 54.789 56.287 0.027 0.000 0.793 276 K CB 3.211 35.717 32.500 0.009 0.000 1.211 276 K HN -0.137 8.264 8.250 0.251 0.000 0.426 277 V N -0.447 119.432 119.914 -0.059 0.000 3.078 277 V HA 0.928 5.209 4.120 0.011 -0.154 0.311 277 V C -2.121 173.856 176.094 -0.195 0.000 1.138 277 V CA -3.123 59.107 62.300 -0.117 0.000 1.007 277 V CB 3.884 35.507 31.823 -0.334 0.000 1.045 277 V HN 0.719 8.852 8.190 -0.096 0.000 0.432 278 S N 0.813 116.368 115.700 -0.241 0.000 2.433 278 S HA 0.481 4.996 4.470 -0.160 -0.141 0.310 278 S C -0.469 173.878 174.600 -0.421 0.000 1.097 278 S CA -1.334 56.708 58.200 -0.264 0.000 1.103 278 S CB 0.871 63.906 63.200 -0.276 0.000 0.992 278 S HN -0.095 8.087 8.310 -0.213 0.000 0.469 279 F N 4.283 124.089 119.950 -0.240 0.000 2.370 279 F HA 0.098 4.574 4.527 -0.084 0.000 0.324 279 F C -0.236 175.393 175.800 -0.284 0.000 1.116 279 F CA 0.280 58.180 58.000 -0.166 0.000 1.123 279 F CB 1.921 40.849 39.000 -0.121 0.000 1.238 279 F HN 0.110 8.471 8.300 0.102 0.000 0.536 280 F N -0.625 119.464 119.950 0.232 0.000 2.420 280 F HA 0.428 5.096 4.527 -0.000 -0.141 0.342 280 F C -0.352 175.441 175.800 -0.011 0.000 1.113 280 F CA 0.137 58.178 58.000 0.069 0.000 1.059 280 F CB 1.532 40.565 39.000 0.055 0.000 1.128 280 F HN 0.215 8.852 8.300 0.562 0.000 0.475 281 c N 3.033 121.534 118.600 -0.165 0.000 2.848 281 c HA 0.359 4.849 4.570 -0.133 0.000 0.317 281 c C -1.993 171.867 174.090 -0.382 0.000 1.260 281 c CA -1.331 54.786 56.329 -0.354 0.000 1.656 281 c CB 4.082 46.208 42.510 -0.641 0.000 2.174 281 c HN 0.895 8.927 8.230 -0.331 0.000 0.479 282 K N 0.416 120.726 120.400 -0.150 0.000 2.185 282 K HA 0.266 4.742 4.320 0.062 -0.119 0.269 282 K C -0.944 175.791 176.600 0.224 0.000 0.987 282 K CA -0.660 55.650 56.287 0.038 0.000 0.865 282 K CB 2.007 34.521 32.500 0.024 0.000 1.090 282 K HN 0.371 8.552 8.250 -0.115 0.000 0.450 283 N N 7.117 126.011 118.700 0.323 0.000 2.402 283 N HA -0.050 4.844 4.740 0.258 0.000 0.252 283 N C 0.105 175.694 175.510 0.131 0.000 1.118 283 N CA -0.737 52.460 53.050 0.245 0.000 0.945 283 N CB 0.327 38.935 38.487 0.201 0.000 1.147 283 N HN 0.375 8.952 8.380 0.328 0.000 0.495 284 K N 5.081 125.542 120.400 0.101 0.000 2.288 284 K HA -0.097 4.259 4.320 0.061 0.000 0.201 284 K C 1.099 177.731 176.600 0.052 0.000 1.048 284 K CA 2.012 58.338 56.287 0.065 0.000 0.956 284 K CB -0.591 31.941 32.500 0.053 0.000 0.746 284 K HN 0.470 8.784 8.250 0.107 0.000 0.461 285 E N -1.025 119.205 120.200 0.050 0.000 2.140 285 E HA -0.051 4.318 4.350 0.033 0.000 0.191 285 E C 0.683 177.305 176.600 0.037 0.000 0.973 285 E CA 2.021 58.443 56.400 0.036 0.000 0.829 285 E CB 0.431 30.147 29.700 0.027 0.000 0.781 285 E HN -0.486 8.068 8.360 0.056 -0.160 0.466 286 K N -3.119 117.308 120.400 0.045 0.000 2.374 286 K HA 0.054 4.395 4.320 0.036 0.000 0.196 286 K C -0.679 175.952 176.600 0.053 0.000 1.023 286 K CA -0.529 55.785 56.287 0.044 0.000 1.103 286 K CB 0.742 33.267 32.500 0.041 0.000 0.848 286 K HN -0.352 8.257 8.250 0.052 -0.328 0.528 287 K N -4.125 116.310 120.400 0.060 0.000 3.257 287 K HA -0.454 3.947 4.320 0.059 -0.046 0.270 287 K C -1.621 175.018 176.600 0.066 0.000 0.984 287 K CA 0.858 57.179 56.287 0.058 0.000 0.739 287 K CB -3.142 29.385 32.500 0.044 0.000 1.351 287 K HN -0.263 8.024 8.250 0.062 0.000 0.463 288 c N -7.203 111.453 118.600 0.093 0.000 3.090 288 c HA 0.960 5.718 4.570 0.088 -0.135 0.305 288 c C -1.298 172.891 174.090 0.165 0.000 1.292 288 c CA -3.438 52.956 56.329 0.110 0.000 1.482 288 c CB 4.087 46.660 42.510 0.105 0.000 1.897 288 c HN -0.555 7.741 8.230 0.110 0.000 0.469 289 S N 0.361 116.165 115.700 0.174 0.000 2.617 289 S HA 1.002 5.756 4.470 0.177 -0.178 0.283 289 S C -0.827 173.965 174.600 0.321 0.000 1.189 289 S CA -1.574 56.755 58.200 0.216 0.000 1.036 289 S CB 2.291 65.620 63.200 0.215 0.000 1.014 289 S HN 0.483 8.778 8.310 0.149 0.104 0.522 290 Y N -2.524 117.876 120.300 0.166 0.000 2.581 290 Y HA 0.432 5.042 4.550 0.101 0.000 0.345 290 Y C -2.215 173.718 175.900 0.056 0.000 1.036 290 Y CA -1.641 56.520 58.100 0.102 0.000 1.042 290 Y CB 2.541 41.038 38.460 0.062 0.000 1.289 290 Y HN 0.585 8.820 8.280 -0.074 0.000 0.471 291 T N -2.018 112.566 114.554 0.049 0.000 2.929 291 T HA 0.740 5.093 4.350 -0.330 -0.201 0.284 291 T C -0.531 174.164 174.700 -0.007 0.000 1.014 291 T CA -2.192 59.798 62.100 -0.183 0.000 1.051 291 T CB 2.461 71.132 68.868 -0.328 0.000 1.028 291 T HN 0.182 8.503 8.240 0.134 0.000 0.485 292 E N 1.258 121.440 120.200 -0.030 0.000 2.260 292 E HA 0.289 4.683 4.350 0.072 0.000 0.266 292 E C -1.798 174.833 176.600 0.052 0.000 0.887 292 E CA -1.296 55.137 56.400 0.055 0.000 0.777 292 E CB 3.580 33.332 29.700 0.087 0.000 1.205 292 E HN 0.254 8.566 8.360 -0.080 0.000 0.414 293 D N 3.858 124.276 120.400 0.030 0.000 2.341 293 D HA 0.320 5.123 4.640 0.000 -0.163 0.245 293 D C -0.494 175.838 176.300 0.054 0.000 1.106 293 D CA 0.110 54.122 54.000 0.020 0.000 0.905 293 D CB 0.791 41.587 40.800 -0.008 0.000 1.202 293 D HN 0.225 8.611 8.370 0.026 0.000 0.426 294 A N 1.767 124.623 122.820 0.061 0.000 2.515 294 A HA 0.380 4.719 4.320 0.031 0.000 0.298 294 A C -2.910 174.671 177.584 -0.005 0.000 1.059 294 A CA -1.138 50.937 52.037 0.064 0.000 0.698 294 A CB 3.521 22.647 19.000 0.210 0.000 1.289 294 A HN 0.548 8.716 8.150 0.029 0.000 0.404 295 Q N 1.288 121.067 119.800 -0.036 0.000 2.315 295 Q HA 0.600 5.066 4.340 -0.085 -0.178 0.273 295 Q C -1.080 174.858 176.000 -0.103 0.000 1.053 295 Q CA -1.577 54.180 55.803 -0.077 0.000 0.817 295 Q CB 4.294 32.988 28.738 -0.073 0.000 1.326 295 Q HN 0.075 8.326 8.270 -0.033 0.000 0.423 296 c N 7.649 126.168 118.600 -0.135 0.000 2.624 296 c HA -0.009 4.623 4.570 -0.106 -0.125 0.397 296 c C -1.729 172.239 174.090 -0.203 0.000 1.331 296 c CA -0.325 55.923 56.329 -0.135 0.000 1.716 296 c CB -0.991 41.443 42.510 -0.126 0.000 2.452 296 c HN 0.409 8.552 8.230 -0.144 0.000 0.586 297 I N 10.168 130.656 120.570 -0.137 0.000 2.563 297 I HA 0.265 4.191 4.170 -0.406 0.000 0.276 297 I C -1.218 174.937 176.117 0.063 0.000 1.074 297 I CA -1.873 59.338 61.300 -0.148 0.000 1.124 297 I CB -0.165 37.780 38.000 -0.091 0.000 1.225 297 I HN 0.749 8.804 8.210 -0.081 0.106 0.482 298 D N 8.706 129.282 120.400 0.293 0.000 2.956 298 D HA -0.373 4.452 4.640 0.308 0.000 0.240 298 D C 0.158 176.521 176.300 0.104 0.000 1.141 298 D CA 1.629 55.785 54.000 0.261 0.000 0.820 298 D CB -1.148 39.760 40.800 0.180 0.000 0.988 298 D HN 0.460 9.114 8.370 0.473 0.000 0.417 299 G N -2.176 106.671 108.800 0.078 0.000 2.299 299 G HA2 -0.466 3.687 3.960 0.031 0.000 0.237 299 G HA3 -0.466 3.513 3.960 0.032 0.000 0.237 299 G C -0.680 174.227 174.900 0.012 0.000 1.027 299 G CA 0.379 45.500 45.100 0.035 0.000 0.619 299 G HN 0.611 8.956 8.290 0.093 0.000 0.513 300 T N 4.270 118.827 114.554 0.006 0.000 2.786 300 T HA 0.263 4.603 4.350 -0.017 0.000 0.283 300 T C -2.088 172.591 174.700 -0.035 0.000 0.992 300 T CA 0.247 62.338 62.100 -0.014 0.000 0.954 300 T CB 1.791 70.653 68.868 -0.009 0.000 0.934 300 T HN -0.673 7.500 8.240 0.017 0.076 0.440 301 I N 7.332 127.873 120.570 -0.048 0.000 2.389 301 I HA 0.425 4.728 4.170 -0.059 -0.168 0.288 301 I C -1.584 174.495 176.117 -0.064 0.000 0.999 301 I CA -1.725 59.539 61.300 -0.060 0.000 1.129 301 I CB 2.194 40.148 38.000 -0.075 0.000 1.288 301 I HN 0.621 8.803 8.210 -0.046 0.000 0.444 302 E N 9.274 129.438 120.200 -0.061 0.000 2.089 302 E HA 0.140 4.441 4.350 -0.083 0.000 0.284 302 E C -1.055 175.471 176.600 -0.125 0.000 1.023 302 E CA -0.975 55.378 56.400 -0.077 0.000 0.819 302 E CB 0.552 30.220 29.700 -0.053 0.000 1.076 302 E HN 0.387 8.716 8.360 -0.051 0.000 0.396 303 V N 6.799 126.579 119.914 -0.223 0.000 2.521 303 V HA -0.053 3.691 4.120 -0.627 0.000 0.286 303 V C -1.110 174.799 176.094 -0.307 0.000 1.034 303 V CA -1.534 60.483 62.300 -0.471 0.000 1.045 303 V CB 0.017 31.474 31.823 -0.609 0.000 0.974 303 V HN 0.146 8.214 8.190 -0.203 0.000 0.480 304 P HA 0.065 4.448 4.420 -0.061 0.000 0.266 304 P C 0.240 177.507 177.300 -0.053 0.000 1.193 304 P CA -0.123 62.916 63.100 -0.101 0.000 0.770 304 P CB 0.796 32.474 31.700 -0.037 0.000 0.836 305 K N 1.391 121.786 120.400 -0.009 0.000 2.280 305 K HA -0.290 4.027 4.320 -0.004 0.000 0.202 305 K C 1.621 178.238 176.600 0.028 0.000 1.047 305 K CA 2.672 58.963 56.287 0.006 0.000 0.942 305 K CB -0.449 32.057 32.500 0.011 0.000 0.739 305 K HN 0.537 8.787 8.250 -0.001 0.000 0.457 306 c N -4.910 113.718 118.600 0.047 0.000 2.500 306 c HA 0.131 4.723 4.570 0.038 0.000 0.273 306 c C 0.298 174.400 174.090 0.019 0.000 1.428 306 c CA -2.071 54.284 56.329 0.044 0.000 1.766 306 c CB -1.949 40.607 42.510 0.076 0.000 1.817 306 c HN -0.382 7.851 8.230 0.053 0.029 0.543 307 F N 3.554 123.436 119.950 -0.113 0.000 2.529 307 F HA -0.180 4.300 4.527 -0.079 0.000 0.365 307 F C -0.933 174.819 175.800 -0.081 0.000 1.102 307 F CA 1.430 59.359 58.000 -0.119 0.000 1.271 307 F CB 0.863 39.703 39.000 -0.267 0.000 1.120 307 F HN -0.797 7.544 8.300 0.151 0.049 0.579 308 K N 6.774 126.556 120.400 -1.030 0.000 2.345 308 K HA 0.184 4.156 4.320 -0.581 0.000 0.255 308 K C -1.164 174.780 176.600 -1.094 0.000 0.934 308 K CA -1.429 54.373 56.287 -0.809 0.000 0.801 308 K CB 1.995 34.254 32.500 -0.403 0.000 1.137 308 K HN -0.037 7.606 8.250 -1.013 0.000 0.424 309 E N 1.698 121.519 120.200 -0.632 0.000 2.392 309 E HA -0.179 4.026 4.350 -0.241 0.000 0.264 309 E C 0.101 176.602 176.600 -0.166 0.000 1.024 309 E CA -0.006 56.227 56.400 -0.279 0.000 0.903 309 E CB 0.484 30.166 29.700 -0.031 0.000 0.963 309 E HN 0.080 8.185 8.360 -0.424 0.000 0.432 310 H N 5.241 124.247 119.070 -0.106 0.000 2.928 310 H HA -0.133 4.344 4.556 -0.131 0.000 0.338 310 H C -0.268 175.011 175.328 -0.082 0.000 1.047 310 H CA 1.286 57.282 56.048 -0.088 0.000 1.435 310 H CB 0.640 30.391 29.762 -0.018 0.000 1.428 310 H HN -0.067 8.321 8.280 0.181 0.000 0.590 311 S N 5.239 120.520 115.700 -0.698 0.000 2.498 311 S HA 0.167 4.426 4.470 -0.351 0.000 0.317 311 S C 1.090 175.274 174.600 -0.695 0.000 1.090 311 S CA -2.089 55.797 58.200 -0.523 0.000 1.089 311 S CB 0.887 63.874 63.200 -0.354 0.000 0.997 311 S HN 0.067 7.926 8.310 -0.752 0.000 0.470 312 S N 8.252 123.710 115.700 -0.403 0.000 2.440 312 S HA -0.120 4.256 4.470 -0.156 0.000 0.238 312 S C 0.820 175.361 174.600 -0.099 0.000 1.010 312 S CA 2.441 60.540 58.200 -0.169 0.000 0.972 312 S CB -0.132 63.071 63.200 0.004 0.000 0.774 312 S HN 0.596 8.749 8.310 -0.263 0.000 0.501 313 L N -0.281 120.865 121.223 -0.129 0.000 2.313 313 L HA 0.011 4.391 4.340 0.067 0.000 0.214 313 L C 0.090 176.857 176.870 -0.172 0.000 1.119 313 L CA 0.270 55.086 54.840 -0.040 0.000 0.809 313 L CB 0.257 42.307 42.059 -0.016 0.000 0.933 313 L HN -0.692 7.408 8.230 -0.166 0.030 0.449 314 A N -0.454 122.090 122.820 -0.459 0.000 3.168 314 A HA 0.144 3.479 4.320 -1.641 0.000 0.260 314 A C 0.303 177.347 177.584 -0.901 0.000 1.598 314 A CA -1.111 50.271 52.037 -1.091 0.000 1.285 314 A CB -1.901 16.495 19.000 -1.006 0.000 1.149 314 A HN -0.523 7.330 8.150 -0.428 0.041 0.630 315 F N -0.198 119.608 119.950 -0.241 0.000 2.451 315 F HA -0.179 4.300 4.527 -0.080 0.000 0.299 315 F C 0.066 175.881 175.800 0.026 0.000 1.101 315 F CA 0.605 58.582 58.000 -0.038 0.000 1.436 315 F CB -0.612 38.450 39.000 0.103 0.000 1.074 315 F HN -0.672 7.243 8.300 -0.578 0.039 0.553 316 W N -3.420 117.769 121.300 -0.185 0.000 3.139 316 W HA 0.049 4.815 4.660 0.177 0.000 0.260 316 W C -0.267 176.236 176.519 -0.026 0.000 1.312 316 W CA -1.361 55.979 57.345 -0.007 0.000 1.606 316 W CB -0.092 29.297 29.460 -0.118 0.000 1.118 316 W HN -0.809 6.998 8.180 -0.560 0.037 0.675 317 K N 0.950 121.016 120.400 -0.558 0.000 2.098 317 K HA 0.203 4.372 4.320 -0.251 0.000 0.258 317 K C -0.557 175.940 176.600 -0.171 0.000 0.973 317 K CA -0.534 55.517 56.287 -0.394 0.000 0.898 317 K CB 1.249 33.399 32.500 -0.583 0.000 1.057 317 K HN -0.676 7.071 8.250 -0.755 0.050 0.447 318 T N 3.386 117.886 114.554 -0.091 0.000 2.794 318 T HA 0.132 4.463 4.350 -0.031 0.000 0.280 318 T C -0.936 173.732 174.700 -0.053 0.000 0.987 318 T CA -0.532 61.541 62.100 -0.045 0.000 0.993 318 T CB 1.974 70.831 68.868 -0.019 0.000 0.939 318 T HN 0.014 8.206 8.240 -0.081 0.000 0.449 319 D N 6.033 126.413 120.400 -0.033 0.000 2.399 319 D HA -0.006 4.615 4.640 -0.031 0.000 0.241 319 D C 0.740 177.006 176.300 -0.056 0.000 1.133 319 D CA 1.439 55.421 54.000 -0.031 0.000 0.890 319 D CB 0.948 41.744 40.800 -0.006 0.000 1.201 319 D HN 0.512 8.869 8.370 -0.020 0.000 0.432 320 A N 3.197 125.996 122.820 -0.035 0.000 1.940 320 A HA -0.332 3.981 4.320 -0.013 0.000 0.219 320 A C 1.426 178.947 177.584 -0.105 0.000 1.176 320 A CA 3.216 55.245 52.037 -0.013 0.000 0.631 320 A CB -0.149 18.888 19.000 0.062 0.000 0.814 320 A HN 0.646 8.783 8.150 -0.022 0.000 0.446 321 S N -4.156 111.385 115.700 -0.265 0.000 2.447 321 S HA -0.260 3.385 4.470 -1.375 0.000 0.233 321 S C 0.706 175.024 174.600 -0.470 0.000 1.006 321 S CA 1.997 59.724 58.200 -0.788 0.000 0.957 321 S CB -0.574 62.132 63.200 -0.825 0.000 0.773 321 S HN 0.040 8.237 8.310 -0.167 0.012 0.507 322 D N 0.707 120.965 120.400 -0.236 0.000 2.339 322 D HA 0.139 4.681 4.640 -0.163 0.000 0.217 322 D C 0.074 176.321 176.300 -0.088 0.000 1.050 322 D CA 0.730 54.642 54.000 -0.146 0.000 0.856 322 D CB 0.749 41.491 40.800 -0.097 0.000 0.922 322 D HN -0.304 7.808 8.370 -0.186 0.147 0.518 323 V N -4.176 115.695 119.914 -0.072 0.000 2.997 323 V HA 0.288 4.399 4.120 -0.015 0.000 0.311 323 V C -1.669 174.424 176.094 -0.002 0.000 1.066 323 V CA -2.400 59.888 62.300 -0.020 0.000 1.039 323 V CB 2.182 34.009 31.823 0.006 0.000 1.081 323 V HN -0.896 7.200 8.190 -0.090 0.040 0.467 324 K N -0.624 119.789 120.400 0.021 0.000 2.436 324 K HA 0.090 4.427 4.320 0.029 0.000 0.275 324 K C -1.531 175.111 176.600 0.070 0.000 0.999 324 K CA -1.268 55.042 56.287 0.037 0.000 0.980 324 K CB -1.372 31.150 32.500 0.037 0.000 0.919 324 K HN 0.219 8.482 8.250 0.022 0.000 0.484 325 P HA 0.016 4.680 4.420 0.166 -0.143 0.271 325 P C -0.371 176.995 177.300 0.111 0.000 1.216 325 P CA -0.375 62.801 63.100 0.128 0.000 0.776 325 P CB 0.476 32.250 31.700 0.124 0.000 0.881 326 c N 2.963 121.646 118.600 0.138 0.000 2.656 326 c HA -0.058 4.564 4.570 0.088 0.000 0.391 326 c C 0.924 175.059 174.090 0.074 0.000 1.300 326 c CA 0.199 56.590 56.329 0.104 0.000 2.302 326 c CB -0.265 42.313 42.510 0.113 0.000 2.655 326 c HN 0.221 8.559 8.230 0.179 0.000 0.656 327 A N 0.000 122.849 122.820 0.049 0.000 2.254 327 A HA 0.000 4.343 4.320 0.038 0.000 0.244 327 A CA 0.000 52.058 52.037 0.035 0.000 0.836 327 A CB 0.000 19.014 19.000 0.024 0.000 0.831 327 A HN 0.000 8.176 8.150 0.044 0.000 0.486