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 2j8l_1_A DATA FIRST_RESID 272 DATA SEQUENCE FcHSSFYHDT DFLGEELDIV AAKSHEAcQK LcTNAVRcQF FTYTPAQASC DATA SEQUENCE NEGKGKcYLK LSSNGSPTKI LHGRGGISGY TLRLcKMDNE 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 272 F HA 0.000 4.541 4.527 0.023 0.000 0.279 272 F C 0.000 175.817 175.800 0.028 0.000 0.967 272 F CA 0.000 58.013 58.000 0.022 0.000 1.383 272 F CB 0.000 39.008 39.000 0.014 0.000 1.145 273 c N 8.449 126.834 118.600 -0.358 0.000 3.359 273 c HA 0.177 4.631 4.570 -0.194 0.000 0.181 273 c C -2.033 171.954 174.090 -0.172 0.000 2.598 273 c CA 1.137 57.348 56.329 -0.198 0.000 0.988 273 c CB 0.967 43.463 42.510 -0.024 0.000 1.361 273 c HN 0.739 8.666 8.230 -0.506 0.000 0.669 274 H N 2.291 121.245 119.070 -0.192 0.000 2.823 274 H HA 0.206 4.637 4.556 -0.207 0.000 0.222 274 H C -1.704 173.538 175.328 -0.144 0.000 1.414 274 H CA -0.622 55.321 56.048 -0.175 0.000 1.289 274 H CB 0.289 29.966 29.762 -0.142 0.000 1.970 274 H HN 0.097 8.369 8.280 -0.013 0.000 0.517 275 S N 4.565 120.157 115.700 -0.180 0.000 2.887 275 S HA -0.054 4.651 4.470 0.025 -0.220 0.337 275 S C -0.648 173.836 174.600 -0.192 0.000 1.209 275 S CA 1.541 59.707 58.200 -0.058 0.000 1.186 275 S CB -0.178 63.055 63.200 0.056 0.000 0.925 275 S HN 0.198 8.391 8.310 -0.195 0.000 0.522 276 S N 7.044 122.564 115.700 -0.300 0.000 2.422 276 S HA 0.251 4.296 4.470 -0.708 0.000 0.308 276 S C -1.713 172.406 174.600 -0.801 0.000 1.097 276 S CA -0.501 57.315 58.200 -0.640 0.000 1.099 276 S CB 0.841 63.642 63.200 -0.665 0.000 0.976 276 S HN 0.094 8.273 8.310 -0.218 0.000 0.471 277 F N 6.043 125.523 119.950 -0.784 0.000 2.532 277 F HA 0.579 5.077 4.527 -0.523 -0.286 0.365 277 F C -0.647 174.753 175.800 -0.667 0.000 1.112 277 F CA -1.007 56.631 58.000 -0.603 0.000 1.082 277 F CB 2.314 41.098 39.000 -0.360 0.000 1.319 277 F HN 0.318 8.288 8.300 -0.550 0.000 0.457 278 Y N 2.115 122.268 120.300 -0.246 0.000 2.352 278 Y HA 0.189 4.661 4.550 -0.130 0.000 0.326 278 Y C -0.924 174.832 175.900 -0.240 0.000 1.166 278 Y CA -1.685 56.289 58.100 -0.211 0.000 1.182 278 Y CB 2.146 40.455 38.460 -0.252 0.000 1.216 278 Y HN 0.633 8.522 8.280 -0.477 0.105 0.474 279 H N 2.452 121.634 119.070 0.186 0.000 2.505 279 H HA 0.233 5.001 4.556 0.116 -0.142 0.338 279 H C 0.398 175.804 175.328 0.130 0.000 1.057 279 H CA -0.043 56.083 56.048 0.129 0.000 1.202 279 H CB 1.724 31.539 29.762 0.089 0.000 1.466 279 H HN 0.104 8.594 8.280 0.350 0.000 0.499 280 D N 3.209 123.723 120.400 0.190 0.000 2.719 280 D HA -0.408 4.290 4.640 0.097 0.000 0.170 280 D C -0.882 175.503 176.300 0.141 0.000 1.631 280 D CA 3.256 57.338 54.000 0.136 0.000 1.883 280 D CB -0.296 40.579 40.800 0.125 0.000 1.378 280 D HN 0.822 9.158 8.370 0.151 0.125 0.448 281 T N 1.739 116.414 114.554 0.202 0.000 2.837 281 T HA 0.083 4.537 4.350 0.173 0.000 0.285 281 T C -1.246 173.610 174.700 0.259 0.000 0.984 281 T CA 0.724 62.961 62.100 0.228 0.000 1.049 281 T CB 1.040 70.098 68.868 0.316 0.000 0.947 281 T HN -0.293 7.946 8.240 0.239 0.144 0.472 282 D N 4.601 125.096 120.400 0.159 0.000 2.303 282 D HA 0.330 5.103 4.640 0.221 0.000 0.236 282 D C -1.700 174.698 176.300 0.163 0.000 1.068 282 D CA -1.296 52.797 54.000 0.155 0.000 0.830 282 D CB 2.982 43.787 40.800 0.008 0.000 1.109 282 D HN 0.324 8.743 8.370 0.082 0.000 0.496 283 F N 3.824 123.693 119.950 -0.135 0.000 2.371 283 F HA 0.604 5.269 4.527 -0.136 -0.220 0.363 283 F C -0.163 175.702 175.800 0.107 0.000 1.122 283 F CA -1.675 56.248 58.000 -0.128 0.000 1.129 283 F CB 1.267 39.997 39.000 -0.450 0.000 1.173 283 F HN 0.507 9.061 8.300 0.423 0.000 0.489 284 L N 4.658 125.973 121.223 0.153 0.000 2.322 284 L HA 0.506 4.955 4.340 0.181 0.000 0.281 284 L C -1.512 175.443 176.870 0.142 0.000 1.014 284 L CA -1.793 53.131 54.840 0.140 0.000 0.815 284 L CB 3.463 45.550 42.059 0.046 0.000 1.247 284 L HN 0.698 8.834 8.230 0.017 0.104 0.421 285 G N 3.536 112.447 108.800 0.184 0.000 2.534 285 G HA2 0.224 4.549 3.960 0.201 0.000 0.220 285 G HA3 0.224 4.422 3.960 0.113 -0.170 0.220 285 G C -0.512 174.442 174.900 0.090 0.000 1.699 285 G CA 0.951 46.140 45.100 0.149 0.000 0.769 285 G HN 0.433 8.843 8.290 0.200 0.000 0.632 286 E N -0.568 119.686 120.200 0.090 0.000 3.161 286 E HA 0.234 4.611 4.350 0.045 0.000 0.197 286 E C -0.580 176.045 176.600 0.041 0.000 1.204 286 E CA -0.179 56.255 56.400 0.057 0.000 1.180 286 E CB 1.900 31.633 29.700 0.055 0.000 2.346 286 E HN -0.620 7.812 8.360 0.119 0.000 0.537 287 E N 1.680 121.904 120.200 0.040 0.000 2.354 287 E HA 0.037 4.396 4.350 0.016 0.000 0.269 287 E C -1.676 174.927 176.600 0.004 0.000 1.036 287 E CA 0.172 56.584 56.400 0.020 0.000 0.876 287 E CB 1.075 30.789 29.700 0.023 0.000 1.009 287 E HN -0.034 8.359 8.360 0.056 0.000 0.416 288 L N 3.676 124.896 121.223 -0.005 0.000 2.505 288 L HA 0.827 5.386 4.340 -0.021 -0.231 0.259 288 L C -2.004 174.833 176.870 -0.055 0.000 0.952 288 L CA -0.525 54.305 54.840 -0.016 0.000 0.840 288 L CB 3.683 45.758 42.059 0.025 0.000 1.358 288 L HN 0.156 8.383 8.230 -0.006 0.000 0.409 289 D N 4.670 125.009 120.400 -0.101 0.000 2.654 289 D HA 0.240 4.785 4.640 -0.160 0.000 0.231 289 D C -2.613 173.537 176.300 -0.251 0.000 1.239 289 D CA -0.152 53.758 54.000 -0.150 0.000 0.790 289 D CB 4.154 44.898 40.800 -0.092 0.000 1.480 289 D HN 0.329 8.647 8.370 -0.087 0.000 0.442 290 I N -1.992 118.394 120.570 -0.306 0.000 2.433 290 I HA 0.820 4.953 4.170 -0.389 -0.197 0.292 290 I C -1.816 174.188 176.117 -0.189 0.000 1.001 290 I CA -2.484 58.593 61.300 -0.372 0.000 1.119 290 I CB 1.178 38.834 38.000 -0.575 0.000 1.289 290 I HN 0.062 8.127 8.210 -0.242 0.000 0.438 291 V N 6.482 126.315 119.914 -0.136 0.000 3.019 291 V HA 0.330 4.400 4.120 -0.083 0.000 0.317 291 V C -0.760 175.306 176.094 -0.046 0.000 1.094 291 V CA -1.968 60.279 62.300 -0.089 0.000 1.000 291 V CB 3.967 35.729 31.823 -0.102 0.000 1.060 291 V HN 0.524 8.634 8.190 -0.133 0.000 0.443 292 A N 0.681 123.485 122.820 -0.026 0.000 2.351 292 A HA 0.263 4.705 4.320 0.025 -0.107 0.257 292 A C -0.216 177.393 177.584 0.042 0.000 1.087 292 A CA -0.047 51.997 52.037 0.012 0.000 0.798 292 A CB 1.218 20.223 19.000 0.009 0.000 1.033 292 A HN 0.244 8.372 8.150 -0.036 0.000 0.488 293 A N -0.054 122.828 122.820 0.104 0.000 2.415 293 A HA 0.203 4.628 4.320 0.175 0.000 0.248 293 A C -0.444 177.241 177.584 0.168 0.000 1.299 293 A CA -0.921 51.237 52.037 0.202 0.000 0.899 293 A CB 0.635 19.856 19.000 0.368 0.000 0.997 293 A HN -0.069 8.052 8.150 0.095 0.086 0.506 294 K N 0.771 121.226 120.400 0.091 0.000 2.402 294 K HA -0.194 4.177 4.320 0.085 0.000 0.279 294 K C -0.576 176.063 176.600 0.064 0.000 1.082 294 K CA 0.664 56.993 56.287 0.071 0.000 1.080 294 K CB -0.397 32.127 32.500 0.040 0.000 0.899 294 K HN -0.074 8.118 8.250 0.066 0.098 0.469 295 S N 4.285 120.036 115.700 0.085 0.000 3.209 295 S HA -0.230 4.301 4.470 0.102 0.000 0.787 295 S C 0.543 175.197 174.600 0.090 0.000 0.904 295 S CA 0.525 58.775 58.200 0.082 0.000 1.341 295 S CB -1.211 62.014 63.200 0.043 0.000 1.100 295 S HN 0.124 8.490 8.310 0.095 0.000 0.534 296 H N 8.254 127.335 119.070 0.019 0.000 2.426 296 H HA -0.425 4.119 4.556 -0.020 0.000 0.298 296 H C 1.377 176.668 175.328 -0.062 0.000 1.107 296 H CA 3.473 59.495 56.048 -0.045 0.000 1.298 296 H CB 0.226 29.914 29.762 -0.123 0.000 1.377 296 H HN 0.496 8.905 8.280 0.215 0.000 0.519 297 E N -1.289 118.848 120.200 -0.105 0.000 2.204 297 E HA -0.262 4.225 4.350 -0.221 -0.270 0.195 297 E C 1.378 177.882 176.600 -0.160 0.000 0.990 297 E CA 1.820 58.133 56.400 -0.144 0.000 0.821 297 E CB -0.166 29.515 29.700 -0.031 0.000 0.750 297 E HN 0.364 8.719 8.360 0.027 0.022 0.477 298 A N -1.481 121.263 122.820 -0.126 0.000 1.873 298 A HA -0.276 3.997 4.320 -0.079 0.000 0.218 298 A C 2.436 179.914 177.584 -0.178 0.000 1.193 298 A CA 3.134 55.105 52.037 -0.111 0.000 0.629 298 A CB -0.805 18.154 19.000 -0.068 0.000 0.826 298 A HN 0.335 8.260 8.150 -0.088 0.172 0.447 299 c N -4.563 113.856 118.600 -0.302 0.000 2.456 299 c HA -0.204 4.196 4.570 -0.283 0.000 0.279 299 c C 2.558 176.377 174.090 -0.452 0.000 1.427 299 c CA 0.839 56.905 56.329 -0.438 0.000 1.778 299 c CB -2.203 39.901 42.510 -0.677 0.000 1.842 299 c HN -0.096 7.946 8.230 -0.313 0.000 0.531 300 Q N 2.431 122.009 119.800 -0.370 0.000 2.167 300 Q HA -0.212 4.222 4.340 0.156 0.000 0.202 300 Q C 2.205 178.205 176.000 0.000 0.000 0.970 300 Q CA 2.775 58.542 55.803 -0.059 0.000 0.855 300 Q CB -0.243 28.481 28.738 -0.023 0.000 0.911 300 Q HN -0.416 7.475 8.270 -0.405 0.135 0.438 301 K N -0.446 119.914 120.400 -0.065 0.000 2.504 301 K HA -0.177 4.129 4.320 -0.024 0.000 0.195 301 K C 1.930 178.507 176.600 -0.038 0.000 1.036 301 K CA 2.031 58.292 56.287 -0.042 0.000 0.984 301 K CB -0.575 31.897 32.500 -0.047 0.000 0.788 301 K HN -0.365 7.679 8.250 -0.116 0.137 0.488 302 L N -0.648 120.548 121.223 -0.046 0.000 2.131 302 L HA -0.332 3.985 4.340 -0.038 0.000 0.210 302 L C 1.404 178.267 176.870 -0.013 0.000 1.092 302 L CA 2.717 57.539 54.840 -0.030 0.000 0.759 302 L CB -0.446 41.594 42.059 -0.033 0.000 0.903 302 L HN -0.392 7.599 8.230 -0.075 0.194 0.435 303 c N -5.056 113.539 118.600 -0.008 0.000 2.500 303 c HA 0.091 4.815 4.570 -0.060 -0.191 0.273 303 c C 1.626 175.687 174.090 -0.048 0.000 1.428 303 c CA 1.548 57.840 56.329 -0.062 0.000 1.766 303 c CB -1.383 41.018 42.510 -0.182 0.000 1.817 303 c HN -0.421 7.704 8.230 0.025 0.120 0.543 304 T N -4.089 110.447 114.554 -0.030 0.000 3.081 304 T HA 0.067 4.402 4.350 -0.025 0.000 0.250 304 T C 0.672 175.360 174.700 -0.020 0.000 1.100 304 T CA 1.196 63.282 62.100 -0.023 0.000 1.038 304 T CB -0.246 68.612 68.868 -0.017 0.000 0.962 304 T HN -0.365 7.657 8.240 -0.024 0.204 0.516 305 N N 2.079 120.766 118.700 -0.022 0.000 2.414 305 N HA -0.025 4.705 4.740 -0.016 0.000 0.177 305 N C -1.197 174.303 175.510 -0.017 0.000 1.062 305 N CA 0.203 53.242 53.050 -0.018 0.000 0.890 305 N CB 2.268 40.744 38.487 -0.020 0.000 1.070 305 N HN -0.618 7.582 8.380 -0.024 0.166 0.454 306 A N -1.396 121.412 122.820 -0.020 0.000 2.512 306 A HA 0.189 4.500 4.320 -0.016 0.000 0.290 306 A C -2.155 175.413 177.584 -0.026 0.000 1.041 306 A CA -0.274 51.752 52.037 -0.018 0.000 0.911 306 A CB 1.455 20.448 19.000 -0.012 0.000 1.407 306 A HN -0.632 7.504 8.150 -0.024 0.000 0.398 307 V N 3.947 123.843 119.914 -0.029 0.000 2.054 307 V HA -0.019 4.059 4.120 -0.070 0.000 0.243 307 V C -0.093 175.983 176.094 -0.030 0.000 1.480 307 V CA 0.653 62.927 62.300 -0.044 0.000 1.440 307 V CB -2.276 29.523 31.823 -0.040 0.000 1.489 307 V HN 0.426 8.603 8.190 -0.023 0.000 0.502 308 R N 4.186 124.672 120.500 -0.022 0.000 2.513 308 R HA 0.170 4.514 4.340 0.007 0.000 0.245 308 R C -0.411 175.905 176.300 0.027 0.000 0.908 308 R CA -0.202 55.901 56.100 0.005 0.000 1.023 308 R CB 2.446 32.753 30.300 0.011 0.000 1.338 308 R HN 0.091 8.292 8.270 -0.028 0.052 0.575 309 c N -0.053 118.555 118.600 0.015 0.000 2.619 309 c HA 0.066 4.715 4.570 0.130 0.000 0.389 309 c C 0.431 174.565 174.090 0.074 0.000 1.314 309 c CA -0.766 55.618 56.329 0.093 0.000 1.678 309 c CB -1.987 40.629 42.510 0.177 0.000 2.398 309 c HN -0.412 7.807 8.230 -0.019 0.000 0.582 310 Q N 7.053 127.005 119.800 0.253 0.000 2.204 310 Q HA -0.046 4.375 4.340 0.135 0.000 0.198 310 Q C -1.263 175.117 176.000 0.633 0.000 0.946 310 Q CA 2.017 58.022 55.803 0.337 0.000 0.859 310 Q CB 2.527 31.505 28.738 0.400 0.000 0.946 310 Q HN 0.011 8.441 8.270 0.267 0.000 0.474 311 F N -8.313 111.873 119.950 0.393 0.000 2.654 311 F HA 0.331 5.162 4.527 0.507 0.000 0.314 311 F C -2.799 173.139 175.800 0.231 0.000 1.116 311 F CA -2.662 55.533 58.000 0.324 0.000 1.017 311 F CB 1.404 40.454 39.000 0.083 0.000 1.285 311 F HN -0.715 7.916 8.300 0.551 0.000 0.448 312 F N -0.557 119.249 119.950 -0.241 0.000 2.532 312 F HA 0.941 5.556 4.527 -0.224 -0.223 0.321 312 F C -1.343 174.364 175.800 -0.155 0.000 1.089 312 F CA -3.112 54.723 58.000 -0.275 0.000 0.926 312 F CB 2.902 41.675 39.000 -0.377 0.000 1.168 312 F HN -0.148 7.851 8.300 -0.501 0.000 0.459 313 T N 5.631 120.220 114.554 0.057 0.000 2.749 313 T HA 0.130 4.525 4.350 -0.129 -0.123 0.295 313 T C -1.579 173.248 174.700 0.211 0.000 0.936 313 T CA 0.692 62.797 62.100 0.009 0.000 1.060 313 T CB -0.509 68.329 68.868 -0.050 0.000 0.904 313 T HN 0.497 8.749 8.240 0.202 0.109 0.500 314 Y N 8.683 128.948 120.300 -0.058 0.000 2.342 314 Y HA 0.351 5.231 4.550 0.311 -0.143 0.334 314 Y C -1.944 173.995 175.900 0.065 0.000 1.067 314 Y CA -1.856 56.319 58.100 0.124 0.000 1.128 314 Y CB 2.918 41.443 38.460 0.107 0.000 1.200 314 Y HN 1.002 9.147 8.280 -0.015 0.126 0.464 315 T N 8.212 122.460 114.554 -0.511 0.000 2.864 315 T HA 0.568 4.693 4.350 -0.375 0.000 0.299 315 T C -2.549 171.720 174.700 -0.718 0.000 1.011 315 T CA -3.421 58.394 62.100 -0.476 0.000 0.975 315 T CB 0.968 69.720 68.868 -0.193 0.000 0.962 315 T HN 0.119 8.114 8.240 -0.409 0.000 0.448 316 P HA 0.214 4.376 4.420 -0.431 0.000 0.235 316 P C -1.612 175.601 177.300 -0.145 0.000 1.725 316 P CA -1.165 61.714 63.100 -0.369 0.000 0.894 316 P CB -1.509 30.120 31.700 -0.119 0.000 1.704 317 A N 0.031 122.767 122.820 -0.139 0.000 2.906 317 A HA -0.045 4.246 4.320 -0.049 0.000 0.289 317 A C -1.122 176.447 177.584 -0.025 0.000 1.675 317 A CA 0.295 52.295 52.037 -0.061 0.000 1.372 317 A CB -0.697 18.273 19.000 -0.050 0.000 1.091 317 A HN -0.265 7.656 8.150 -0.199 0.109 0.579 318 Q N 2.555 122.350 119.800 -0.009 0.000 2.303 318 Q HA 0.115 4.603 4.340 0.010 -0.142 0.175 318 Q C -0.329 175.679 176.000 0.012 0.000 0.643 318 Q CA 0.485 56.295 55.803 0.011 0.000 0.871 318 Q CB 2.412 31.168 28.738 0.029 0.000 1.206 318 Q HN -0.176 8.052 8.270 -0.013 0.034 0.424 319 A N 0.414 123.243 122.820 0.015 0.000 2.897 319 A HA -0.055 4.274 4.320 0.016 0.000 0.287 319 A C -0.624 176.965 177.584 0.009 0.000 1.748 319 A CA 1.070 53.116 52.037 0.015 0.000 1.397 319 A CB -1.708 17.304 19.000 0.019 0.000 1.049 319 A HN 0.296 8.457 8.150 0.018 0.000 0.592 320 S N 2.644 118.349 115.700 0.007 0.000 5.037 320 S HA 0.084 4.557 4.470 0.005 0.000 0.158 320 S C -0.154 174.450 174.600 0.005 0.000 1.095 320 S CA 0.947 59.150 58.200 0.005 0.000 1.338 320 S CB 0.797 63.998 63.200 0.001 0.000 1.762 320 S HN 0.148 8.438 8.310 0.009 0.026 0.498 321 C N -0.464 118.839 119.300 0.006 0.000 3.897 321 C HA 0.305 4.769 4.460 0.006 0.000 0.522 321 C C -1.261 173.734 174.990 0.008 0.000 1.127 321 C CA 0.558 59.580 59.018 0.006 0.000 2.479 321 C CB 1.767 29.510 27.740 0.005 0.000 3.370 321 C HN 0.117 8.350 8.230 0.005 0.000 0.424 322 N N 3.141 121.845 118.700 0.008 0.000 2.420 322 N HA -0.048 4.697 4.740 0.009 0.000 0.262 322 N C -0.060 175.458 175.510 0.013 0.000 1.144 322 N CA 0.119 53.175 53.050 0.010 0.000 0.952 322 N CB 0.015 38.507 38.487 0.009 0.000 1.081 322 N HN -0.010 8.373 8.380 0.006 0.000 0.480 323 E N 5.172 125.381 120.200 0.014 0.000 2.511 323 E HA -0.093 4.268 4.350 0.019 0.000 0.196 323 E C 0.325 176.938 176.600 0.021 0.000 1.066 323 E CA 0.031 56.441 56.400 0.017 0.000 0.871 323 E CB 0.087 29.796 29.700 0.015 0.000 0.863 323 E HN 0.434 8.801 8.360 0.012 0.000 0.520 324 G N 0.941 109.753 108.800 0.020 0.000 2.587 324 G HA2 -0.118 3.854 3.960 0.020 0.000 0.197 324 G HA3 -0.118 3.855 3.960 0.023 0.000 0.197 324 G C -1.143 173.777 174.900 0.032 0.000 1.540 324 G CA 0.559 45.673 45.100 0.023 0.000 0.910 324 G HN -0.321 8.178 8.290 0.017 -0.199 0.437 325 K N -1.509 118.910 120.400 0.033 0.000 2.770 325 K HA 0.243 4.593 4.320 0.050 0.000 0.289 325 K C -0.748 175.872 176.600 0.034 0.000 1.051 325 K CA -1.057 55.258 56.287 0.046 0.000 0.814 325 K CB 2.541 35.080 32.500 0.066 0.000 1.512 325 K HN -0.404 7.862 8.250 0.026 0.000 0.368 326 G N -1.590 107.232 108.800 0.037 0.000 2.945 326 G HA2 0.350 4.499 3.960 -0.053 0.000 0.156 326 G HA3 0.350 4.315 3.960 0.009 0.000 0.156 326 G C -1.790 173.147 174.900 0.062 0.000 1.375 326 G CA -0.749 44.358 45.100 0.012 0.000 1.039 326 G HN 0.186 8.516 8.290 0.066 0.000 0.586 327 K N -4.274 116.180 120.400 0.090 0.000 2.548 327 K HA 0.580 5.134 4.320 0.112 -0.167 0.282 327 K C -2.049 174.709 176.600 0.264 0.000 1.006 327 K CA -1.318 55.056 56.287 0.145 0.000 0.892 327 K CB 3.401 35.977 32.500 0.126 0.000 1.499 327 K HN -0.434 7.840 8.250 0.039 0.000 0.433 328 c N -0.504 118.229 118.600 0.222 0.000 2.322 328 c HA 0.702 5.817 4.570 0.574 -0.201 0.324 328 c C -0.273 173.961 174.090 0.240 0.000 1.249 328 c CA -1.081 55.439 56.329 0.317 0.000 1.453 328 c CB 0.588 43.072 42.510 -0.043 0.000 2.145 328 c HN 0.833 9.007 8.230 0.095 0.112 0.466 329 Y N 3.788 124.184 120.300 0.160 0.000 2.600 329 Y HA 0.087 4.797 4.550 0.025 -0.144 0.351 329 Y C -0.014 175.911 175.900 0.042 0.000 1.042 329 Y CA -1.187 56.948 58.100 0.058 0.000 1.333 329 Y CB 0.147 38.618 38.460 0.019 0.000 1.172 329 Y HN 1.009 9.564 8.280 0.655 0.117 0.517 330 L N 6.877 128.137 121.223 0.062 0.000 2.369 330 L HA 0.078 4.495 4.340 0.127 0.000 0.279 330 L C -2.060 174.803 176.870 -0.013 0.000 1.108 330 L CA 0.186 55.056 54.840 0.050 0.000 0.852 330 L CB 0.067 42.135 42.059 0.015 0.000 1.169 330 L HN 0.773 8.984 8.230 -0.032 0.000 0.452 331 K N 4.423 124.760 120.400 -0.104 0.000 2.480 331 K HA 0.713 5.132 4.320 -0.075 -0.144 0.258 331 K C -2.519 173.985 176.600 -0.160 0.000 0.990 331 K CA -2.426 53.747 56.287 -0.190 0.000 0.857 331 K CB 4.022 36.322 32.500 -0.333 0.000 1.384 331 K HN -0.035 8.144 8.250 -0.118 0.000 0.446 332 L N 0.587 121.813 121.223 0.005 0.000 2.350 332 L HA 0.443 4.959 4.340 0.293 0.000 0.260 332 L C -1.780 175.258 176.870 0.282 0.000 1.015 332 L CA -0.467 54.483 54.840 0.184 0.000 0.821 332 L CB 4.026 46.154 42.059 0.116 0.000 1.370 332 L HN -0.222 8.008 8.230 -0.000 0.000 0.416 333 S N -0.928 114.964 115.700 0.321 0.000 3.667 333 S HA -0.324 4.544 4.470 0.155 -0.305 0.640 333 S C -0.427 174.360 174.600 0.313 0.000 0.574 333 S CA 0.842 59.182 58.200 0.232 0.000 1.432 333 S CB -2.004 61.280 63.200 0.140 0.000 0.904 333 S HN 0.364 8.856 8.310 0.303 0.000 0.972 334 S N 5.108 120.897 115.700 0.148 0.000 2.412 334 S HA -0.154 4.392 4.470 0.126 0.000 0.223 334 S C 0.523 175.120 174.600 -0.007 0.000 1.048 334 S CA 2.522 60.693 58.200 -0.048 0.000 0.954 334 S CB 0.351 63.253 63.200 -0.497 0.000 0.840 334 S HN 0.402 9.104 8.310 0.074 -0.347 0.503 335 N N 0.716 119.371 118.700 -0.074 0.000 2.511 335 N HA 0.076 4.799 4.740 -0.029 0.000 0.190 335 N C 1.651 177.143 175.510 -0.029 0.000 1.037 335 N CA 1.271 54.276 53.050 -0.076 0.000 0.895 335 N CB 1.296 39.661 38.487 -0.203 0.000 1.149 335 N HN -0.362 8.372 8.380 -0.100 -0.413 0.437 336 G N -1.105 107.678 108.800 -0.029 0.000 2.776 336 G HA2 -0.091 3.996 3.960 -0.011 0.000 0.209 336 G HA3 -0.091 3.861 3.960 -0.014 0.000 0.209 336 G C -0.540 174.367 174.900 0.013 0.000 1.145 336 G CA 0.407 45.501 45.100 -0.009 0.000 0.791 336 G HN 0.246 9.001 8.290 -0.045 -0.492 0.530 337 S N 0.244 115.962 115.700 0.030 0.000 2.730 337 S HA 0.246 4.736 4.470 0.034 0.000 0.284 337 S C -1.992 172.628 174.600 0.033 0.000 1.153 337 S CA -3.129 55.096 58.200 0.042 0.000 0.995 337 S CB 0.676 63.921 63.200 0.076 0.000 1.058 337 S HN -0.761 7.479 8.310 0.032 0.089 0.552 338 P HA 0.074 4.498 4.420 0.007 0.000 0.273 338 P C -1.380 175.929 177.300 0.014 0.000 1.319 338 P CA -0.133 62.975 63.100 0.013 0.000 0.885 338 P CB -0.307 31.396 31.700 0.006 0.000 1.015 339 T N 8.092 122.651 114.554 0.010 0.000 2.743 339 T HA -0.046 4.334 4.350 0.051 0.000 0.290 339 T C -0.341 174.306 174.700 -0.088 0.000 0.908 339 T CA 0.442 62.545 62.100 0.004 0.000 1.092 339 T CB -0.350 68.540 68.868 0.037 0.000 0.882 339 T HN -0.004 8.240 8.240 0.008 0.000 0.531 340 K N 7.048 127.391 120.400 -0.095 0.000 2.211 340 K HA 0.423 4.646 4.320 -0.161 0.000 0.275 340 K C -1.090 175.331 176.600 -0.298 0.000 1.024 340 K CA -1.963 54.229 56.287 -0.157 0.000 0.887 340 K CB 1.553 33.997 32.500 -0.093 0.000 1.084 340 K HN 0.442 8.674 8.250 -0.030 0.000 0.463 341 I N 1.062 121.399 120.570 -0.388 0.000 2.328 341 I HA 0.768 4.711 4.170 -0.672 -0.177 0.287 341 I C -0.646 175.286 176.117 -0.308 0.000 1.012 341 I CA -1.589 59.392 61.300 -0.530 0.000 1.195 341 I CB 0.261 37.856 38.000 -0.674 0.000 1.350 341 I HN 0.396 8.424 8.210 -0.304 0.000 0.464 342 L N 3.147 124.218 121.223 -0.253 0.000 2.301 342 L HA 0.764 4.850 4.340 -0.423 0.000 0.264 342 L C -1.935 174.823 176.870 -0.186 0.000 1.016 342 L CA -1.956 52.710 54.840 -0.291 0.000 0.821 342 L CB 3.053 44.967 42.059 -0.242 0.000 1.346 342 L HN 0.724 8.818 8.230 -0.227 0.000 0.429 343 H N -5.212 113.827 119.070 -0.052 0.000 2.949 343 H HA 0.395 4.936 4.556 -0.026 0.000 0.356 343 H C 0.970 176.278 175.328 -0.033 0.000 1.212 343 H CA -1.266 54.762 56.048 -0.032 0.000 1.136 343 H CB 3.177 32.926 29.762 -0.020 0.000 1.869 343 H HN -0.092 7.718 8.280 -0.782 0.000 0.556 344 G N 0.061 108.958 108.800 0.162 0.000 2.307 344 G HA2 -0.336 3.675 3.960 0.084 0.000 0.210 344 G HA3 -0.336 3.681 3.960 0.095 0.000 0.210 344 G C -0.591 174.321 174.900 0.020 0.000 1.005 344 G CA 0.797 45.951 45.100 0.089 0.000 0.634 344 G HN 0.748 9.135 8.290 0.161 0.000 0.496 345 R N 0.186 120.676 120.500 -0.017 0.000 2.590 345 R HA 0.187 4.499 4.340 -0.047 0.000 0.410 345 R C -0.605 175.629 176.300 -0.109 0.000 1.010 345 R CA -0.992 55.068 56.100 -0.066 0.000 1.155 345 R CB 0.167 30.410 30.300 -0.095 0.000 1.455 345 R HN -0.140 8.048 8.270 -0.014 0.073 0.567 346 G N -1.740 107.028 108.800 -0.053 0.000 2.451 346 G HA2 0.262 4.389 3.960 0.004 0.000 0.303 346 G HA3 0.262 4.155 3.960 -0.112 0.000 0.303 346 G C -1.254 173.631 174.900 -0.025 0.000 1.166 346 G CA -1.046 44.025 45.100 -0.047 0.000 0.884 346 G HN -0.565 7.720 8.290 -0.008 0.000 0.514 347 G N -0.045 108.739 108.800 -0.027 0.000 2.509 347 G HA2 0.390 4.460 3.960 -0.049 0.000 0.168 347 G HA3 0.390 4.357 3.960 0.012 0.000 0.168 347 G C -1.767 173.149 174.900 0.028 0.000 1.415 347 G CA 0.480 45.575 45.100 -0.008 0.000 0.686 347 G HN 0.257 8.524 8.290 -0.039 0.000 0.677 348 I N 1.701 122.272 120.570 0.001 0.000 2.599 348 I HA 0.756 5.125 4.170 -0.105 -0.263 0.285 348 I C -2.499 173.533 176.117 -0.141 0.000 1.168 348 I CA -1.544 59.713 61.300 -0.071 0.000 1.060 348 I CB 2.497 40.467 38.000 -0.050 0.000 1.249 348 I HN 0.292 8.501 8.210 -0.002 0.000 0.442 349 S N 10.366 125.990 115.700 -0.127 0.000 2.400 349 S HA 0.515 4.938 4.470 -0.287 -0.126 0.295 349 S C -0.675 173.632 174.600 -0.488 0.000 1.113 349 S CA -0.051 58.047 58.200 -0.170 0.000 1.064 349 S CB 0.130 63.467 63.200 0.229 0.000 0.990 349 S HN 0.362 8.652 8.310 -0.034 0.000 0.502 350 G N 4.240 112.487 108.800 -0.922 0.000 2.687 350 G HA2 0.745 3.533 3.960 -1.954 0.000 0.301 350 G HA3 0.745 3.869 3.960 -1.953 -0.336 0.301 350 G C -2.820 171.322 174.900 -1.264 0.000 1.416 350 G CA -0.331 43.765 45.100 -1.674 0.000 1.005 350 G HN 0.752 8.402 8.290 -1.067 0.000 0.509 351 Y N 2.872 122.550 120.300 -1.038 0.000 2.713 351 Y HA 0.122 4.583 4.550 -0.148 0.000 0.335 351 Y C -1.882 173.960 175.900 -0.097 0.000 1.222 351 Y CA -0.703 57.223 58.100 -0.291 0.000 1.061 351 Y CB 4.060 42.527 38.460 0.012 0.000 1.314 351 Y HN 0.304 7.874 8.280 -1.183 0.000 0.453 352 T N -1.756 112.940 114.554 0.236 0.000 3.463 352 T HA 0.115 4.550 4.350 0.141 0.000 0.203 352 T C -0.068 174.655 174.700 0.038 0.000 0.955 352 T CA -0.216 61.972 62.100 0.147 0.000 1.230 352 T CB 1.039 70.020 68.868 0.189 0.000 1.392 352 T HN 0.431 8.796 8.240 0.209 0.000 0.361 353 L N -1.573 119.645 121.223 -0.008 0.000 1.587 353 L HA -0.345 3.961 4.340 -0.058 0.000 0.352 353 L C -0.169 176.704 176.870 0.005 0.000 1.064 353 L CA 1.308 56.120 54.840 -0.047 0.000 1.224 353 L CB -0.287 41.706 42.059 -0.111 0.000 0.539 353 L HN -0.173 8.065 8.230 0.014 0.000 0.241 354 R N -3.658 116.843 120.500 0.002 0.000 2.541 354 R HA 0.089 4.449 4.340 0.033 0.000 0.332 354 R C 1.191 177.500 176.300 0.014 0.000 0.951 354 R CA 0.214 56.328 56.100 0.024 0.000 1.136 354 R CB 0.756 31.080 30.300 0.039 0.000 1.449 354 R HN 0.091 8.349 8.270 -0.019 0.000 0.531 355 L N -3.556 117.668 121.223 0.002 0.000 2.552 355 L HA 0.082 4.426 4.340 0.006 0.000 0.227 355 L C 1.204 178.082 176.870 0.013 0.000 1.146 355 L CA 2.095 56.939 54.840 0.006 0.000 0.858 355 L CB -1.089 40.969 42.059 -0.002 0.000 0.969 355 L HN -0.166 8.057 8.230 -0.010 0.000 0.451 356 c N -4.600 114.008 118.600 0.014 0.000 2.443 356 c HA -0.130 4.444 4.570 0.008 0.000 0.290 356 c C 2.010 176.088 174.090 -0.020 0.000 1.476 356 c CA 0.179 56.507 56.329 -0.001 0.000 1.772 356 c CB -2.752 39.757 42.510 -0.002 0.000 1.714 356 c HN 0.240 8.414 8.230 0.016 0.066 0.562 357 K N 1.981 122.379 120.400 -0.004 0.000 2.103 357 K HA -0.299 4.014 4.320 -0.010 0.000 0.207 357 K C 1.412 178.009 176.600 -0.006 0.000 1.048 357 K CA 2.910 59.195 56.287 -0.004 0.000 0.930 357 K CB -0.257 32.248 32.500 0.008 0.000 0.716 357 K HN -0.873 7.310 8.250 0.005 0.071 0.444 358 M N -6.028 113.573 119.600 0.001 0.000 2.505 358 M HA 0.125 4.606 4.480 0.002 0.000 0.230 358 M C 0.053 176.356 176.300 0.005 0.000 1.153 358 M CA -1.041 54.262 55.300 0.004 0.000 0.997 358 M CB -1.240 31.366 32.600 0.010 0.000 1.606 358 M HN -0.391 7.888 8.290 0.005 0.014 0.481 359 D N 0.819 121.216 120.400 -0.005 0.000 2.178 359 D HA -0.268 4.386 4.640 0.022 0.000 0.202 359 D C 1.725 178.020 176.300 -0.008 0.000 0.974 359 D CA 3.480 57.477 54.000 -0.005 0.000 0.841 359 D CB 0.408 41.180 40.800 -0.047 0.000 0.953 359 D HN -0.292 7.855 8.370 -0.016 0.213 0.478 360 N N -2.448 116.241 118.700 -0.019 0.000 2.197 360 N HA -0.134 4.598 4.740 -0.013 0.000 0.184 360 N C 0.259 175.768 175.510 -0.002 0.000 1.030 360 N CA 1.800 54.842 53.050 -0.014 0.000 0.851 360 N CB 1.099 39.574 38.487 -0.019 0.000 1.003 360 N HN -0.181 8.171 8.380 -0.025 0.014 0.430 361 E N 0.000 120.200 120.200 -0.001 0.000 2.725 361 E HA 0.000 4.354 4.350 0.007 0.000 0.291 361 E CA 0.000 56.402 56.400 0.004 0.000 0.976 361 E CB 0.000 29.702 29.700 0.003 0.000 0.812 361 E HN 0.000 8.358 8.360 -0.004 0.000 0.440