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 2j8j_1_B 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 4.576 4.527 0.082 0.000 0.279 272 F C 0.000 175.874 175.800 0.123 0.000 0.967 272 F CA 0.000 58.050 58.000 0.084 0.000 1.383 272 F CB 0.000 39.037 39.000 0.061 0.000 1.145 273 c N -0.830 117.922 118.600 0.253 0.000 3.432 273 c HA 0.038 4.786 4.570 0.296 0.000 0.501 273 c C -0.823 173.399 174.090 0.219 0.000 1.239 273 c CA 0.134 56.620 56.329 0.261 0.000 2.438 273 c CB 0.581 43.266 42.510 0.293 0.000 3.187 273 c HN 0.104 8.445 8.230 0.185 0.000 0.458 274 H N 0.228 119.339 119.070 0.068 0.000 1.452 274 H HA -0.477 4.102 4.556 0.037 0.000 0.090 274 H C -1.168 174.202 175.328 0.070 0.000 0.837 274 H CA 1.610 57.688 56.048 0.051 0.000 1.901 274 H CB -0.720 29.069 29.762 0.045 0.000 2.257 274 H HN -0.124 8.270 8.280 0.190 0.000 0.961 275 S N 1.080 116.862 115.700 0.137 0.000 2.532 275 S HA 0.140 4.718 4.470 0.181 0.000 0.318 275 S C -1.601 173.101 174.600 0.170 0.000 1.083 275 S CA -0.752 57.553 58.200 0.176 0.000 1.131 275 S CB 0.419 63.748 63.200 0.215 0.000 0.973 275 S HN -0.011 8.541 8.310 0.405 0.000 0.468 276 S N 8.957 124.599 115.700 -0.098 0.000 2.653 276 S HA 0.306 4.786 4.470 0.017 0.000 0.272 276 S C -2.041 172.344 174.600 -0.359 0.000 1.221 276 S CA -1.014 57.032 58.200 -0.257 0.000 1.149 276 S CB 0.737 63.531 63.200 -0.677 0.000 1.029 276 S HN -0.169 7.969 8.310 -0.286 0.000 0.481 277 F N 6.662 126.630 119.950 0.030 0.000 2.460 277 F HA 0.479 5.180 4.527 0.017 -0.164 0.341 277 F C -0.508 175.440 175.800 0.246 0.000 1.130 277 F CA -1.473 56.583 58.000 0.093 0.000 0.962 277 F CB 2.654 41.727 39.000 0.122 0.000 1.171 277 F HN 0.291 8.807 8.300 0.360 0.000 0.436 278 Y N 0.105 120.610 120.300 0.342 0.000 2.352 278 Y HA 0.456 5.183 4.550 0.295 0.000 0.326 278 Y C -1.986 174.136 175.900 0.370 0.000 1.166 278 Y CA -2.550 55.743 58.100 0.322 0.000 1.182 278 Y CB 1.962 40.569 38.460 0.245 0.000 1.216 278 Y HN 0.683 8.888 8.280 -0.126 0.000 0.474 279 H N 2.009 121.164 119.070 0.141 0.000 2.670 279 H HA 0.426 5.118 4.556 -0.078 -0.183 0.361 279 H C -0.438 174.907 175.328 0.027 0.000 1.169 279 H CA -1.095 54.961 56.048 0.013 0.000 1.198 279 H CB 2.915 32.680 29.762 0.004 0.000 1.700 279 H HN -0.243 8.297 8.280 0.432 0.000 0.542 280 D N -2.346 118.096 120.400 0.070 0.000 2.495 280 D HA -0.419 4.214 4.640 -0.013 0.000 0.175 280 D C -1.919 174.381 176.300 -0.002 0.000 1.040 280 D CA 2.316 56.332 54.000 0.026 0.000 1.049 280 D CB -0.449 40.384 40.800 0.056 0.000 1.105 280 D HN 0.249 8.610 8.370 -0.014 0.000 0.457 281 T N -7.513 107.052 114.554 0.017 0.000 2.916 281 T HA 0.390 4.680 4.350 -0.099 0.000 0.292 281 T C -2.342 172.328 174.700 -0.050 0.000 1.055 281 T CA -2.191 59.868 62.100 -0.067 0.000 1.009 281 T CB 3.224 72.001 68.868 -0.153 0.000 1.118 281 T HN -0.532 7.619 8.240 0.086 0.141 0.497 282 D N 0.417 120.689 120.400 -0.214 0.000 2.970 282 D HA 0.275 5.050 4.640 0.224 0.000 0.230 282 D C -2.220 173.906 176.300 -0.291 0.000 1.276 282 D CA -0.259 53.671 54.000 -0.116 0.000 0.910 282 D CB 3.542 44.238 40.800 -0.174 0.000 1.590 282 D HN -0.207 7.979 8.370 -0.307 0.000 0.551 283 F N 3.069 123.035 119.950 0.027 0.000 2.391 283 F HA 0.105 4.540 4.527 -0.154 0.000 0.359 283 F C -0.636 174.894 175.800 -0.450 0.000 1.122 283 F CA -0.903 56.938 58.000 -0.265 0.000 1.120 283 F CB 1.012 39.764 39.000 -0.414 0.000 1.142 283 F HN 0.224 8.647 8.300 0.206 0.000 0.483 284 L N 5.285 126.481 121.223 -0.045 0.000 2.278 284 L HA 0.305 4.639 4.340 -0.009 0.000 0.287 284 L C -1.247 175.616 176.870 -0.011 0.000 1.072 284 L CA -1.113 53.720 54.840 -0.011 0.000 0.819 284 L CB 1.539 43.642 42.059 0.075 0.000 1.176 284 L HN 0.562 8.701 8.230 0.034 0.111 0.435 285 G N 6.018 114.838 108.800 0.034 0.000 2.722 285 G HA2 0.062 4.199 3.960 0.295 0.000 0.201 285 G HA3 0.062 4.078 3.960 0.094 0.000 0.201 285 G C -0.436 174.532 174.900 0.113 0.000 1.926 285 G CA 0.674 45.857 45.100 0.138 0.000 0.872 285 G HN 0.366 8.692 8.290 0.059 0.000 0.581 286 E N 0.172 120.450 120.200 0.130 0.000 3.376 286 E HA 0.179 4.567 4.350 0.062 0.000 0.294 286 E C 0.086 176.723 176.600 0.061 0.000 0.882 286 E CA -0.693 55.754 56.400 0.079 0.000 1.130 286 E CB 1.907 31.648 29.700 0.068 0.000 2.830 286 E HN -0.336 8.136 8.360 0.185 0.000 0.562 287 E N 1.868 122.099 120.200 0.052 0.000 2.238 287 E HA -0.031 4.330 4.350 0.017 0.000 0.264 287 E C -0.949 175.659 176.600 0.014 0.000 1.136 287 E CA -0.109 56.308 56.400 0.027 0.000 0.929 287 E CB -0.322 29.391 29.700 0.022 0.000 1.010 287 E HN -0.118 8.277 8.360 0.059 0.000 0.440 288 L N 7.517 128.727 121.223 -0.021 0.000 2.282 288 L HA 0.395 4.827 4.340 -0.102 -0.153 0.288 288 L C -0.817 175.991 176.870 -0.104 0.000 1.033 288 L CA -0.904 53.878 54.840 -0.097 0.000 0.807 288 L CB 1.723 43.697 42.059 -0.141 0.000 1.209 288 L HN 0.109 8.331 8.230 -0.014 0.000 0.423 289 D N 7.372 127.699 120.400 -0.122 0.000 2.738 289 D HA 0.287 4.884 4.640 -0.073 0.000 0.237 289 D C -1.618 174.618 176.300 -0.108 0.000 1.123 289 D CA -1.067 52.883 54.000 -0.083 0.000 0.856 289 D CB 3.904 44.686 40.800 -0.029 0.000 1.552 289 D HN 0.742 9.031 8.370 -0.134 0.000 0.480 290 I N 2.867 123.397 120.570 -0.066 0.000 2.287 290 I HA 0.284 4.571 4.170 -0.043 -0.143 0.290 290 I C -0.436 175.693 176.117 0.020 0.000 1.069 290 I CA -2.206 59.079 61.300 -0.026 0.000 1.237 290 I CB -0.963 37.039 38.000 0.002 0.000 1.418 290 I HN 0.286 8.468 8.210 -0.048 0.000 0.481 291 V N 8.428 128.372 119.914 0.050 0.000 2.498 291 V HA 0.067 4.213 4.120 0.043 0.000 0.279 291 V C -0.570 175.568 176.094 0.073 0.000 1.048 291 V CA -0.765 61.573 62.300 0.064 0.000 0.967 291 V CB 0.575 32.452 31.823 0.089 0.000 0.988 291 V HN -0.195 8.033 8.190 0.063 0.000 0.473 292 A N 7.194 130.046 122.820 0.054 0.000 2.366 292 A HA 0.400 4.895 4.320 0.064 -0.137 0.322 292 A C -1.037 176.578 177.584 0.052 0.000 1.397 292 A CA -0.862 51.207 52.037 0.053 0.000 0.984 292 A CB 0.105 19.128 19.000 0.038 0.000 1.149 292 A HN 0.464 8.639 8.150 0.042 0.000 0.540 293 A N 3.810 126.671 122.820 0.067 0.000 2.387 293 A HA 0.323 4.665 4.320 0.038 0.000 0.298 293 A C -2.168 175.447 177.584 0.052 0.000 1.165 293 A CA -0.932 51.138 52.037 0.055 0.000 0.814 293 A CB 2.159 21.197 19.000 0.063 0.000 1.357 293 A HN -0.048 8.154 8.150 0.086 0.000 0.443 294 K N 0.082 120.501 120.400 0.033 0.000 2.262 294 K HA 0.118 4.460 4.320 0.036 0.000 0.282 294 K C -0.466 176.148 176.600 0.022 0.000 1.066 294 K CA -0.906 55.397 56.287 0.027 0.000 0.901 294 K CB -0.288 32.219 32.500 0.011 0.000 1.089 294 K HN 0.196 8.459 8.250 0.021 0.000 0.476 295 S N 3.636 119.360 115.700 0.041 0.000 3.024 295 S HA -0.274 4.236 4.470 0.066 0.000 0.819 295 S C 0.956 175.570 174.600 0.023 0.000 0.863 295 S CA 0.726 58.941 58.200 0.025 0.000 1.423 295 S CB 0.198 63.380 63.200 -0.031 0.000 1.032 295 S HN 0.571 8.913 8.310 0.054 0.000 0.510 296 H N 3.650 122.745 119.070 0.042 0.000 2.489 296 H HA -0.208 4.409 4.556 0.101 0.000 0.295 296 H C 0.190 175.563 175.328 0.076 0.000 1.082 296 H CA 1.621 57.714 56.048 0.075 0.000 1.295 296 H CB 0.012 29.817 29.762 0.072 0.000 1.380 296 H HN 0.602 9.042 8.280 0.266 0.000 0.548 297 E N -0.404 119.491 120.200 -0.508 0.000 2.046 297 E HA -0.194 3.877 4.350 -0.465 0.000 0.190 297 E C 1.609 178.081 176.600 -0.214 0.000 0.982 297 E CA 2.310 58.461 56.400 -0.415 0.000 0.800 297 E CB -0.341 29.111 29.700 -0.414 0.000 0.756 297 E HN 0.005 7.959 8.360 -0.610 0.039 0.449 298 A N 0.186 122.912 122.820 -0.156 0.000 2.070 298 A HA -0.159 4.074 4.320 -0.144 0.000 0.220 298 A C 2.086 179.594 177.584 -0.128 0.000 1.159 298 A CA 2.428 54.390 52.037 -0.126 0.000 0.656 298 A CB -1.192 17.759 19.000 -0.082 0.000 0.800 298 A HN -0.223 7.748 8.150 -0.152 0.087 0.453 299 c N -0.133 118.424 118.600 -0.072 0.000 2.410 299 c HA -0.399 4.149 4.570 -0.038 0.000 0.281 299 c C 1.692 175.573 174.090 -0.348 0.000 1.318 299 c CA 2.454 58.749 56.329 -0.057 0.000 1.776 299 c CB -2.745 39.888 42.510 0.206 0.000 1.942 299 c HN -0.136 8.040 8.230 -0.017 0.044 0.508 300 Q N 0.621 120.040 119.800 -0.635 0.000 2.248 300 Q HA -0.410 2.987 4.340 -1.571 0.000 0.208 300 Q C 1.888 177.627 176.000 -0.436 0.000 0.984 300 Q CA 3.080 58.345 55.803 -0.897 0.000 0.875 300 Q CB -0.459 27.891 28.738 -0.646 0.000 0.910 300 Q HN 0.098 7.954 8.270 -0.443 0.148 0.433 301 K N -0.464 119.773 120.400 -0.272 0.000 2.442 301 K HA -0.269 3.957 4.320 -0.157 0.000 0.198 301 K C 1.919 178.436 176.600 -0.138 0.000 1.044 301 K CA 2.545 58.731 56.287 -0.168 0.000 0.948 301 K CB -0.462 31.967 32.500 -0.118 0.000 0.762 301 K HN -0.227 7.713 8.250 -0.257 0.155 0.472 302 L N -2.795 118.334 121.223 -0.157 0.000 2.265 302 L HA -0.144 4.154 4.340 -0.071 0.000 0.215 302 L C 1.535 178.352 176.870 -0.088 0.000 1.117 302 L CA 2.968 57.750 54.840 -0.098 0.000 0.782 302 L CB -1.662 40.355 42.059 -0.070 0.000 0.914 302 L HN 0.055 7.979 8.230 -0.215 0.176 0.441 303 c N -3.638 114.890 118.600 -0.121 0.000 2.673 303 c HA 0.259 5.008 4.570 -0.059 -0.214 0.264 303 c C 1.420 175.468 174.090 -0.071 0.000 1.304 303 c CA 1.649 57.927 56.329 -0.084 0.000 1.727 303 c CB -1.636 40.821 42.510 -0.089 0.000 1.932 303 c HN -0.116 7.865 8.230 -0.180 0.141 0.563 304 T N 0.955 115.460 114.554 -0.082 0.000 3.051 304 T HA 0.039 4.356 4.350 -0.056 0.000 0.255 304 T C 1.015 175.685 174.700 -0.049 0.000 1.085 304 T CA 2.837 64.898 62.100 -0.065 0.000 1.109 304 T CB -0.088 68.735 68.868 -0.073 0.000 0.921 304 T HN -0.152 7.835 8.240 -0.102 0.192 0.488 305 N N 1.035 119.705 118.700 -0.050 0.000 2.482 305 N HA -0.018 4.702 4.740 -0.033 0.000 0.179 305 N C -0.897 174.594 175.510 -0.031 0.000 1.039 305 N CA 0.609 53.636 53.050 -0.038 0.000 0.884 305 N CB 1.673 40.138 38.487 -0.037 0.000 1.113 305 N HN -0.497 7.819 8.380 -0.060 0.028 0.440 306 A N 1.031 123.831 122.820 -0.034 0.000 2.431 306 A HA 0.313 4.619 4.320 -0.022 0.000 0.318 306 A C -0.857 176.711 177.584 -0.027 0.000 1.330 306 A CA -1.227 50.794 52.037 -0.026 0.000 0.804 306 A CB 0.753 19.740 19.000 -0.022 0.000 1.135 306 A HN -0.483 7.641 8.150 -0.043 0.000 0.483 307 V N 0.715 120.614 119.914 -0.024 0.000 1.973 307 V HA 0.082 4.186 4.120 -0.026 0.000 0.255 307 V C -0.560 175.521 176.094 -0.022 0.000 1.605 307 V CA -0.370 61.916 62.300 -0.023 0.000 1.542 307 V CB -2.684 29.127 31.823 -0.019 0.000 1.504 307 V HN 0.588 8.765 8.190 -0.022 0.000 0.505 308 R N -0.698 119.788 120.500 -0.023 0.000 2.522 308 R HA 0.294 4.617 4.340 -0.028 0.000 0.418 308 R C -1.310 174.977 176.300 -0.022 0.000 0.973 308 R CA -0.160 55.926 56.100 -0.023 0.000 1.096 308 R CB -0.492 29.798 30.300 -0.016 0.000 1.449 308 R HN -0.030 8.167 8.270 -0.023 0.059 0.622 309 c N -2.461 116.123 118.600 -0.027 0.000 2.871 309 c HA 0.333 4.898 4.570 -0.007 0.000 0.351 309 c C -1.942 172.109 174.090 -0.066 0.000 1.338 309 c CA -2.709 53.609 56.329 -0.019 0.000 1.686 309 c CB 3.590 46.105 42.510 0.008 0.000 2.135 309 c HN -0.403 7.808 8.230 -0.031 0.000 0.476 310 Q N -2.186 117.565 119.800 -0.081 0.000 1.812 310 Q HA 0.276 4.463 4.340 -0.254 0.000 0.150 310 Q C -0.864 175.033 176.000 -0.171 0.000 0.480 310 Q CA -0.169 55.459 55.803 -0.292 0.000 0.762 310 Q CB 2.150 30.501 28.738 -0.645 0.000 0.920 310 Q HN 0.025 8.296 8.270 0.002 0.000 0.287 311 F N -0.565 119.505 119.950 0.200 0.000 2.421 311 F HA 0.041 4.881 4.527 0.304 -0.131 0.358 311 F C -0.551 175.432 175.800 0.305 0.000 1.115 311 F CA 0.137 58.298 58.000 0.269 0.000 1.160 311 F CB 0.286 39.458 39.000 0.286 0.000 1.123 311 F HN -0.088 8.213 8.300 0.002 0.000 0.508 312 F N 7.724 127.849 119.950 0.293 0.000 2.361 312 F HA 0.550 5.356 4.527 0.270 -0.117 0.364 312 F C -1.612 174.412 175.800 0.374 0.000 1.117 312 F CA -2.113 56.058 58.000 0.284 0.000 1.071 312 F CB 2.045 41.179 39.000 0.223 0.000 1.188 312 F HN 0.887 9.468 8.300 0.468 0.000 0.464 313 T N 10.987 125.498 114.554 -0.071 0.000 2.859 313 T HA 0.832 5.305 4.350 -0.072 -0.167 0.281 313 T C -1.640 172.951 174.700 -0.182 0.000 1.005 313 T CA -0.870 61.183 62.100 -0.078 0.000 1.025 313 T CB 1.232 70.126 68.868 0.045 0.000 0.977 313 T HN 1.065 9.223 8.240 0.041 0.107 0.458 314 Y N -0.121 119.972 120.300 -0.345 0.000 2.522 314 Y HA 0.265 4.811 4.550 -0.249 -0.145 0.326 314 Y C -2.257 173.527 175.900 -0.194 0.000 1.198 314 Y CA -1.531 56.409 58.100 -0.266 0.000 1.112 314 Y CB 0.948 39.279 38.460 -0.215 0.000 1.342 314 Y HN 0.810 8.908 8.280 -0.303 0.000 0.460 315 T N 1.534 115.948 114.554 -0.234 0.000 2.849 315 T HA 0.373 4.501 4.350 -0.371 0.000 0.284 315 T C -1.138 173.461 174.700 -0.168 0.000 1.004 315 T CA -2.588 59.346 62.100 -0.276 0.000 1.021 315 T CB -0.856 67.888 68.868 -0.207 0.000 1.013 315 T HN 0.009 8.152 8.240 -0.161 0.000 0.527 316 P HA -0.241 4.197 4.420 0.030 0.000 0.221 316 P C -1.825 175.509 177.300 0.057 0.000 1.145 316 P CA 1.099 64.185 63.100 -0.023 0.000 0.795 316 P CB 0.105 31.770 31.700 -0.059 0.000 0.775 317 A N -4.584 118.213 122.820 -0.039 0.000 2.353 317 A HA 0.213 4.544 4.320 0.018 0.000 0.299 317 A C -2.224 175.215 177.584 -0.242 0.000 1.089 317 A CA -1.177 50.818 52.037 -0.069 0.000 0.736 317 A CB 1.434 20.407 19.000 -0.045 0.000 1.195 317 A HN -0.490 7.562 8.150 -0.091 0.044 0.447 318 Q N 0.624 120.118 119.800 -0.509 0.000 0.379 318 Q HA -0.498 3.463 4.340 -0.631 0.000 0.282 318 Q C -0.914 174.669 176.000 -0.695 0.000 1.088 318 Q CA 1.135 56.580 55.803 -0.597 0.000 0.282 318 Q CB -0.585 28.011 28.738 -0.238 0.000 5.562 318 Q HN 0.307 8.305 8.270 -0.454 0.000 0.303 319 A N -3.750 118.881 122.820 -0.316 0.000 2.710 319 A HA 0.212 4.561 4.320 -0.086 -0.081 0.212 319 A C -0.637 176.932 177.584 -0.024 0.000 1.358 319 A CA 0.391 52.367 52.037 -0.101 0.000 1.048 319 A CB 2.528 21.575 19.000 0.078 0.000 1.345 319 A HN 0.393 8.416 8.150 -0.211 0.000 0.583 320 S N 1.635 117.321 115.700 -0.023 0.000 3.900 320 S HA 0.111 4.658 4.470 0.129 0.000 0.248 320 S C 0.811 175.396 174.600 -0.025 0.000 1.310 320 S CA -0.089 58.135 58.200 0.040 0.000 0.915 320 S CB -2.134 61.087 63.200 0.035 0.000 1.588 320 S HN -0.084 8.189 8.310 -0.062 0.000 0.472 321 C N 2.996 122.228 119.300 -0.112 0.000 5.884 321 C HA -0.466 3.620 4.460 -0.623 0.000 0.328 321 C C -1.011 173.823 174.990 -0.260 0.000 2.432 321 C CA 2.335 61.140 59.018 -0.355 0.000 2.196 321 C CB -2.521 25.016 27.740 -0.338 0.000 3.234 321 C HN 0.777 8.933 8.230 -0.045 0.047 0.261 322 N N 0.430 119.029 118.700 -0.169 0.000 2.271 322 N HA 0.021 4.658 4.740 -0.173 0.000 0.267 322 N C -0.298 175.136 175.510 -0.125 0.000 0.987 322 N CA 1.238 54.198 53.050 -0.150 0.000 0.824 322 N CB 2.354 40.766 38.487 -0.127 0.000 1.775 322 N HN 0.086 8.274 8.380 -0.128 0.115 0.728 323 E N -0.407 119.734 120.200 -0.098 0.000 2.678 323 E HA 0.301 4.591 4.350 -0.101 0.000 0.204 323 E C -1.411 175.142 176.600 -0.077 0.000 0.743 323 E CA -1.599 54.750 56.400 -0.085 0.000 1.082 323 E CB 2.735 32.400 29.700 -0.058 0.000 1.721 323 E HN -0.701 7.607 8.360 -0.087 0.000 0.390 324 G N -0.975 107.793 108.800 -0.053 0.000 3.313 324 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.563 324 G HA3 -0.260 3.691 3.960 -0.014 0.000 0.563 324 G C -0.420 174.457 174.900 -0.039 0.000 1.037 324 G CA -0.008 45.075 45.100 -0.029 0.000 0.848 324 G HN -0.175 8.087 8.290 -0.047 0.000 0.416 325 K N 5.628 126.020 120.400 -0.013 0.000 1.975 325 K HA -0.116 4.189 4.320 -0.026 0.000 0.210 325 K C 1.736 178.374 176.600 0.064 0.000 1.041 325 K CA 1.892 58.185 56.287 0.011 0.000 0.942 325 K CB -0.058 32.458 32.500 0.027 0.000 0.729 325 K HN 0.146 8.394 8.250 -0.004 0.000 0.439 326 G N -0.971 107.864 108.800 0.060 0.000 3.458 326 G HA2 0.103 4.098 3.960 0.058 0.000 0.256 326 G HA3 0.103 4.123 3.960 0.099 0.000 0.256 326 G C -1.603 173.344 174.900 0.078 0.000 0.938 326 G CA -0.529 44.616 45.100 0.075 0.000 1.890 326 G HN 0.105 8.420 8.290 0.042 0.000 0.639 327 K N -0.500 119.960 120.400 0.100 0.000 2.533 327 K HA 0.907 5.460 4.320 0.099 -0.174 0.284 327 K C -2.032 174.657 176.600 0.149 0.000 1.025 327 K CA -1.334 55.016 56.287 0.103 0.000 0.900 327 K CB 4.825 37.370 32.500 0.075 0.000 1.519 327 K HN -0.375 7.875 8.250 0.118 0.071 0.432 328 c N -3.721 114.975 118.600 0.159 0.000 3.082 328 c HA 0.352 5.004 4.570 0.137 0.000 0.324 328 c C -2.744 171.455 174.090 0.181 0.000 1.210 328 c CA -1.438 55.004 56.329 0.188 0.000 1.366 328 c CB 2.550 45.284 42.510 0.373 0.000 1.756 328 c HN 0.450 8.761 8.230 0.135 0.000 0.485 329 Y N 2.290 122.584 120.300 -0.010 0.000 2.434 329 Y HA 0.197 4.771 4.550 0.041 0.000 0.341 329 Y C -2.537 173.414 175.900 0.084 0.000 0.965 329 Y CA -0.549 57.560 58.100 0.015 0.000 1.205 329 Y CB 1.156 39.593 38.460 -0.037 0.000 1.121 329 Y HN -0.057 8.278 8.280 0.092 0.000 0.507 330 L N 9.018 130.226 121.223 -0.024 0.000 2.385 330 L HA 1.096 5.804 4.340 0.261 -0.211 0.273 330 L C -2.606 174.273 176.870 0.015 0.000 0.990 330 L CA -1.659 53.252 54.840 0.119 0.000 0.821 330 L CB 4.293 46.462 42.059 0.183 0.000 1.279 330 L HN 0.163 8.288 8.230 -0.176 0.000 0.412 331 K N 3.887 124.381 120.400 0.157 0.000 2.556 331 K HA 0.946 5.494 4.320 0.076 -0.182 0.274 331 K C -2.750 174.006 176.600 0.260 0.000 0.966 331 K CA -2.244 54.139 56.287 0.159 0.000 0.865 331 K CB 4.146 36.730 32.500 0.140 0.000 1.444 331 K HN 0.279 8.698 8.250 0.281 0.000 0.433 332 L N -4.266 117.065 121.223 0.181 0.000 2.333 332 L HA 0.677 5.045 4.340 0.047 0.000 0.263 332 L C -1.762 175.199 176.870 0.151 0.000 1.014 332 L CA -1.521 53.384 54.840 0.108 0.000 0.820 332 L CB 3.391 45.465 42.059 0.024 0.000 1.352 332 L HN -0.243 8.069 8.230 0.136 0.000 0.421 333 S N -1.026 114.723 115.700 0.081 0.000 2.577 333 S HA 0.386 4.933 4.470 0.129 0.000 0.294 333 S C 0.424 175.032 174.600 0.014 0.000 1.161 333 S CA -1.500 56.760 58.200 0.101 0.000 1.143 333 S CB -0.022 63.286 63.200 0.180 0.000 0.991 333 S HN 0.330 8.605 8.310 -0.059 0.000 0.475 334 S N 3.570 119.281 115.700 0.019 0.000 2.421 334 S HA -0.139 4.322 4.470 -0.015 0.000 0.224 334 S C -0.242 174.359 174.600 0.002 0.000 1.035 334 S CA 1.116 59.316 58.200 0.000 0.000 0.953 334 S CB 0.662 63.865 63.200 0.004 0.000 0.810 334 S HN 0.355 8.687 8.310 0.037 0.000 0.497 335 N N 1.310 120.018 118.700 0.013 0.000 2.456 335 N HA 0.023 4.765 4.740 0.002 0.000 0.296 335 N C 0.799 176.317 175.510 0.014 0.000 1.102 335 N CA -0.474 52.581 53.050 0.010 0.000 0.924 335 N CB 1.707 40.202 38.487 0.012 0.000 1.186 335 N HN -0.626 7.768 8.380 0.023 0.000 0.492 336 G N 2.356 111.158 108.800 0.003 0.000 3.353 336 G HA2 -0.043 3.911 3.960 -0.010 0.000 0.247 336 G HA3 -0.043 3.919 3.960 0.003 0.000 0.247 336 G C -0.622 174.280 174.900 0.003 0.000 1.025 336 G CA -0.377 44.723 45.100 -0.000 0.000 1.863 336 G HN 0.361 8.650 8.290 -0.001 0.000 0.635 337 S N 2.188 117.898 115.700 0.016 0.000 2.579 337 S HA 0.070 4.545 4.470 0.008 0.000 0.275 337 S C -1.374 173.230 174.600 0.007 0.000 1.345 337 S CA -1.163 57.045 58.200 0.015 0.000 1.031 337 S CB -0.215 63.002 63.200 0.027 0.000 0.892 337 S HN -0.314 7.893 8.310 0.026 0.119 0.529 338 P HA -0.002 4.401 4.420 -0.028 0.000 0.261 338 P C -0.916 176.382 177.300 -0.003 0.000 1.183 338 P CA 0.402 63.496 63.100 -0.009 0.000 0.761 338 P CB 0.446 32.146 31.700 0.000 0.000 0.785 339 T N 0.434 114.965 114.554 -0.037 0.000 2.775 339 T HA -0.019 4.331 4.350 -0.001 0.000 0.287 339 T C 0.062 174.813 174.700 0.084 0.000 0.909 339 T CA -0.599 61.486 62.100 -0.026 0.000 1.081 339 T CB -0.727 68.007 68.868 -0.224 0.000 0.891 339 T HN -0.035 8.160 8.240 -0.076 0.000 0.544 340 K N 6.174 126.626 120.400 0.087 0.000 2.316 340 K HA 0.207 4.588 4.320 0.103 0.000 0.289 340 K C -1.159 175.512 176.600 0.119 0.000 1.070 340 K CA -0.641 55.704 56.287 0.097 0.000 0.928 340 K CB 0.771 33.305 32.500 0.056 0.000 1.039 340 K HN -0.058 8.226 8.250 0.058 0.000 0.480 341 I N 6.378 127.032 120.570 0.140 0.000 2.354 341 I HA 0.765 5.125 4.170 -0.030 -0.209 0.292 341 I C -1.276 174.822 176.117 -0.031 0.000 0.989 341 I CA -2.127 59.191 61.300 0.030 0.000 1.188 341 I CB 2.193 40.191 38.000 -0.003 0.000 1.342 341 I HN 0.460 8.761 8.210 0.150 0.000 0.457 342 L N 6.462 127.611 121.223 -0.122 0.000 2.379 342 L HA 0.649 4.828 4.340 -0.268 0.000 0.269 342 L C -2.012 174.740 176.870 -0.198 0.000 1.084 342 L CA -1.563 53.147 54.840 -0.216 0.000 0.802 342 L CB 0.450 42.373 42.059 -0.227 0.000 1.175 342 L HN 0.250 8.397 8.230 -0.138 0.000 0.448 343 H N -4.950 114.058 119.070 -0.104 0.000 2.946 343 H HA 0.482 4.966 4.556 -0.119 0.000 0.365 343 H C 1.030 176.308 175.328 -0.084 0.000 1.197 343 H CA -1.451 54.538 56.048 -0.098 0.000 1.131 343 H CB 3.474 33.193 29.762 -0.071 0.000 1.849 343 H HN -0.140 7.675 8.280 -0.776 0.000 0.555 344 G N 2.031 110.900 108.800 0.114 0.000 5.426 344 G HA2 -0.504 3.526 3.960 0.117 0.000 0.297 344 G HA3 -0.504 3.488 3.960 0.053 0.000 0.297 344 G C 0.773 175.660 174.900 -0.021 0.000 1.422 344 G CA 1.221 46.360 45.100 0.065 0.000 0.938 344 G HN 0.272 8.620 8.290 0.098 0.000 0.754 345 R N 6.384 126.848 120.500 -0.060 0.000 3.907 345 R HA 0.082 4.379 4.340 -0.072 0.000 0.241 345 R C -0.913 175.306 176.300 -0.134 0.000 1.784 345 R CA -1.226 54.820 56.100 -0.090 0.000 1.509 345 R CB -1.312 28.931 30.300 -0.094 0.000 1.275 345 R HN -0.150 8.029 8.270 -0.070 0.049 0.642 346 G N -3.148 105.571 108.800 -0.136 0.000 3.140 346 G HA2 0.358 4.197 3.960 -0.202 0.000 0.271 346 G HA3 0.358 4.188 3.960 -0.215 0.000 0.271 346 G C -1.943 172.843 174.900 -0.189 0.000 1.370 346 G CA -1.473 43.514 45.100 -0.188 0.000 1.014 346 G HN -0.561 7.554 8.290 -0.102 0.114 0.541 347 G N -2.047 106.597 108.800 -0.260 0.000 2.673 347 G HA2 0.517 4.264 3.960 -0.355 0.000 0.185 347 G HA3 0.517 4.331 3.960 -0.244 0.000 0.185 347 G C -1.443 173.189 174.900 -0.447 0.000 1.731 347 G CA 0.105 45.014 45.100 -0.319 0.000 0.788 347 G HN 0.052 8.168 8.290 -0.290 0.000 0.793 348 I N 0.161 120.348 120.570 -0.637 0.000 2.474 348 I HA 0.635 4.523 4.170 -0.673 -0.122 0.294 348 I C -2.157 173.667 176.117 -0.489 0.000 1.005 348 I CA -3.045 57.824 61.300 -0.718 0.000 1.113 348 I CB 1.906 39.269 38.000 -1.063 0.000 1.289 348 I HN 0.331 8.024 8.210 -0.680 0.109 0.436 349 S N 4.659 120.109 115.700 -0.417 0.000 2.614 349 S HA 0.710 5.304 4.470 -0.126 -0.200 0.288 349 S C -1.626 172.664 174.600 -0.516 0.000 1.137 349 S CA -1.562 56.379 58.200 -0.432 0.000 0.992 349 S CB 1.645 64.428 63.200 -0.696 0.000 1.026 349 S HN 0.546 8.581 8.310 -0.459 0.000 0.486 350 G N 4.456 113.070 108.800 -0.311 0.000 2.684 350 G HA2 0.862 3.128 3.960 -2.825 0.000 0.290 350 G HA3 0.862 4.571 3.960 -0.570 -0.091 0.290 350 G C -3.334 171.294 174.900 -0.453 0.000 1.425 350 G CA -0.328 44.191 45.100 -0.969 0.000 0.822 350 G HN 0.069 8.371 8.290 0.020 0.000 0.482 351 Y N -4.503 115.516 120.300 -0.469 0.000 2.477 351 Y HA 0.838 5.386 4.550 -0.159 -0.093 0.347 351 Y C -1.657 174.134 175.900 -0.182 0.000 0.981 351 Y CA -2.543 55.422 58.100 -0.225 0.000 1.033 351 Y CB 2.453 40.819 38.460 -0.157 0.000 1.245 351 Y HN 0.318 7.917 8.280 -1.135 0.000 0.455 352 T N -2.102 112.464 114.554 0.019 0.000 2.865 352 T HA 0.862 5.423 4.350 -0.022 -0.225 0.294 352 T C -0.724 173.993 174.700 0.029 0.000 1.119 352 T CA -2.029 60.073 62.100 0.003 0.000 1.007 352 T CB 3.189 72.067 68.868 0.017 0.000 1.225 352 T HN 0.077 8.356 8.240 0.066 0.000 0.515 353 L N -0.685 120.541 121.223 0.004 0.000 5.699 353 L HA -0.412 3.932 4.340 0.005 0.000 0.276 353 L C 1.250 178.142 176.870 0.037 0.000 1.125 353 L CA 0.620 55.465 54.840 0.008 0.000 1.287 353 L CB -0.866 41.184 42.059 -0.015 0.000 2.083 353 L HN -0.081 8.132 8.230 -0.029 0.000 0.864 354 R N -0.060 120.451 120.500 0.018 0.000 2.299 354 R HA -0.155 4.206 4.340 0.035 0.000 0.197 354 R C 2.068 178.375 176.300 0.012 0.000 0.971 354 R CA 1.931 58.043 56.100 0.019 0.000 1.030 354 R CB 0.006 30.308 30.300 0.004 0.000 0.932 354 R HN 0.432 8.705 8.270 0.004 0.000 0.477 355 L N -2.552 118.673 121.223 0.002 0.000 2.549 355 L HA 0.100 4.428 4.340 -0.020 0.000 0.229 355 L C 1.220 178.066 176.870 -0.041 0.000 1.158 355 L CA 1.245 56.074 54.840 -0.019 0.000 0.842 355 L CB -2.901 39.142 42.059 -0.026 0.000 0.952 355 L HN -0.043 8.132 8.230 0.006 0.058 0.452 356 c N -3.572 115.016 118.600 -0.020 0.000 2.419 356 c HA -0.054 4.703 4.570 -0.186 -0.298 0.281 356 c C 2.306 176.341 174.090 -0.091 0.000 1.336 356 c CA 0.478 56.756 56.329 -0.085 0.000 1.770 356 c CB -1.718 40.803 42.510 0.019 0.000 1.929 356 c HN -0.249 7.935 8.230 0.026 0.062 0.509 357 K N -0.512 119.869 120.400 -0.033 0.000 2.439 357 K HA -0.200 4.106 4.320 -0.024 0.000 0.197 357 K C 1.625 178.202 176.600 -0.038 0.000 1.041 357 K CA 1.687 57.960 56.287 -0.023 0.000 0.970 357 K CB -0.765 31.738 32.500 0.005 0.000 0.773 357 K HN -0.253 7.957 8.250 -0.010 0.033 0.479 358 M N 0.343 119.912 119.600 -0.052 0.000 2.476 358 M HA -0.208 4.251 4.480 -0.034 0.000 0.262 358 M C 1.302 177.566 176.300 -0.061 0.000 1.079 358 M CA 2.377 57.647 55.300 -0.049 0.000 1.104 358 M CB -0.292 32.277 32.600 -0.050 0.000 1.409 358 M HN -0.278 7.784 8.290 -0.059 0.193 0.467 359 D N 0.309 120.655 120.400 -0.090 0.000 2.116 359 D HA -0.307 4.531 4.640 -0.099 -0.257 0.193 359 D C 0.245 176.512 176.300 -0.055 0.000 0.998 359 D CA 3.122 57.065 54.000 -0.095 0.000 0.836 359 D CB 0.496 41.212 40.800 -0.138 0.000 0.951 359 D HN -0.248 7.890 8.370 -0.105 0.169 0.449 360 N N -4.119 114.555 118.700 -0.045 0.000 2.291 360 N HA 0.033 4.758 4.740 -0.025 0.000 0.244 360 N C -0.771 174.727 175.510 -0.020 0.000 1.216 360 N CA -0.757 52.276 53.050 -0.028 0.000 0.879 360 N CB 0.531 39.002 38.487 -0.026 0.000 1.167 360 N HN -0.660 7.691 8.380 -0.048 0.000 0.515 361 E N 0.000 120.187 120.200 -0.022 0.000 2.725 361 E HA 0.000 4.340 4.350 -0.018 0.000 0.291 361 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 361 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 361 E HN 0.000 8.149 8.360 -0.029 0.194 0.440