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 2ke9_1_A DATA FIRST_RESID 282 DATA SEQUENCE GSLKVRALKD FWNLHDPTAL NVRAGDVITV LEQHPDGRWK GHIHESQRGT DATA SEQUENCE DRIGYFPPGI VEVVSKR 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 282 G HA2 0.000 nan 3.960 nan 0.000 0.244 282 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 282 G C 0.000 174.875 174.900 -0.042 0.000 0.946 282 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 283 S N 0.096 115.758 115.700 -0.063 0.000 3.561 283 S HA -0.348 4.083 4.470 -0.066 0.000 0.318 283 S C -0.741 173.832 174.600 -0.045 0.000 1.181 283 S CA 1.000 59.168 58.200 -0.054 0.000 0.916 283 S CB -0.968 62.209 63.200 -0.038 0.000 0.966 283 S HN -0.047 8.216 8.310 -0.079 0.000 0.550 284 L N 1.272 122.455 121.223 -0.067 0.000 2.334 284 L HA 0.193 4.519 4.340 -0.023 0.000 0.277 284 L C -2.106 174.726 176.870 -0.062 0.000 1.075 284 L CA -1.067 53.741 54.840 -0.053 0.000 0.804 284 L CB 1.820 43.848 42.059 -0.051 0.000 1.174 284 L HN -0.371 7.776 8.230 -0.096 0.025 0.438 285 K N 4.317 124.708 120.400 -0.015 0.000 2.270 285 K HA 0.838 5.356 4.320 -0.017 -0.208 0.255 285 K C -1.581 175.038 176.600 0.032 0.000 0.936 285 K CA -2.420 53.869 56.287 0.003 0.000 0.809 285 K CB 1.684 34.201 32.500 0.028 0.000 1.131 285 K HN -0.007 8.245 8.250 0.003 0.000 0.427 286 V N -3.054 116.887 119.914 0.043 0.000 2.962 286 V HA 0.474 4.655 4.120 0.102 0.000 0.313 286 V C -1.940 174.197 176.094 0.073 0.000 1.099 286 V CA -2.414 59.947 62.300 0.101 0.000 0.971 286 V CB 3.424 35.380 31.823 0.221 0.000 1.028 286 V HN 0.732 8.933 8.190 0.018 0.000 0.430 287 R N 1.085 121.632 120.500 0.079 0.000 2.474 287 R HA 0.598 5.107 4.340 0.024 -0.155 0.295 287 R C -0.490 175.852 176.300 0.070 0.000 0.980 287 R CA -2.344 53.786 56.100 0.050 0.000 0.934 287 R CB 2.229 32.551 30.300 0.038 0.000 1.101 287 R HN 0.890 9.079 8.270 0.096 0.139 0.469 288 A N 4.305 127.150 122.820 0.043 0.000 2.350 288 A HA 0.202 4.576 4.320 0.090 0.000 0.293 288 A C -0.617 177.006 177.584 0.065 0.000 1.231 288 A CA -0.375 51.696 52.037 0.057 0.000 0.883 288 A CB 0.542 19.555 19.000 0.022 0.000 1.133 288 A HN 0.915 9.076 8.150 0.018 0.000 0.533 289 L N 3.803 125.077 121.223 0.085 0.000 2.209 289 L HA -0.004 4.370 4.340 0.056 0.000 0.207 289 L C 0.637 177.552 176.870 0.076 0.000 1.094 289 L CA 1.650 56.534 54.840 0.072 0.000 0.790 289 L CB -0.133 41.970 42.059 0.074 0.000 0.932 289 L HN 0.300 8.595 8.230 0.108 0.000 0.447 290 K N -1.786 118.675 120.400 0.102 0.000 2.350 290 K HA 0.204 4.577 4.320 0.088 0.000 0.241 290 K C -1.228 175.454 176.600 0.137 0.000 0.994 290 K CA -1.725 54.630 56.287 0.114 0.000 0.839 290 K CB 3.292 35.874 32.500 0.136 0.000 1.244 290 K HN -0.686 7.636 8.250 0.119 0.000 0.443 291 D N -0.248 120.235 120.400 0.139 0.000 2.312 291 D HA 0.047 4.869 4.640 0.147 -0.094 0.248 291 D C -1.007 175.458 176.300 0.276 0.000 1.086 291 D CA 0.584 54.681 54.000 0.162 0.000 0.948 291 D CB 0.864 41.726 40.800 0.104 0.000 1.162 291 D HN -0.005 8.434 8.370 0.116 0.000 0.446 292 F N 3.449 123.464 119.950 0.108 0.000 2.671 292 F HA 0.298 4.917 4.527 0.154 0.000 0.332 292 F C -2.541 173.381 175.800 0.204 0.000 1.189 292 F CA -0.324 57.756 58.000 0.134 0.000 0.988 292 F CB 3.629 42.676 39.000 0.078 0.000 1.258 292 F HN 0.725 9.200 8.300 0.292 0.000 0.471 293 W N 9.470 130.597 121.300 -0.289 0.000 2.884 293 W HA 0.276 4.893 4.660 -0.071 0.000 0.336 293 W C -2.389 173.972 176.519 -0.263 0.000 1.038 293 W CA -0.094 57.147 57.345 -0.174 0.000 1.247 293 W CB 2.648 32.059 29.460 -0.082 0.000 1.351 293 W HN 0.052 8.115 8.180 -0.196 0.000 0.446 294 N N 7.425 125.711 118.700 -0.689 0.000 2.455 294 N HA 0.175 4.568 4.740 -0.579 0.000 0.285 294 N C -1.760 173.353 175.510 -0.662 0.000 1.080 294 N CA 0.190 52.871 53.050 -0.615 0.000 0.932 294 N CB 2.049 40.310 38.487 -0.377 0.000 1.610 294 N HN 0.211 8.186 8.380 -0.675 0.000 0.493 295 L N 3.395 124.232 121.223 -0.642 0.000 2.331 295 L HA 0.226 4.344 4.340 -0.370 0.000 0.268 295 L C 0.455 177.316 176.870 -0.016 0.000 1.015 295 L CA -0.447 54.175 54.840 -0.363 0.000 0.807 295 L CB 1.443 43.298 42.059 -0.340 0.000 1.293 295 L HN 0.135 7.991 8.230 -0.624 0.000 0.451 296 H N -2.961 116.012 119.070 -0.162 0.000 3.415 296 H HA -0.264 4.249 4.556 -0.072 0.000 0.213 296 H C -1.467 173.817 175.328 -0.074 0.000 1.091 296 H CA 0.709 56.702 56.048 -0.092 0.000 1.182 296 H CB -0.585 29.134 29.762 -0.072 0.000 1.160 296 H HN 0.323 8.523 8.280 -0.133 0.000 0.319 297 D N -0.317 120.084 120.400 0.002 0.000 2.505 297 D HA 0.366 5.016 4.640 0.017 0.000 0.250 297 D C -0.750 175.551 176.300 0.003 0.000 1.164 297 D CA -2.631 51.372 54.000 0.005 0.000 0.870 297 D CB 1.553 42.357 40.800 0.007 0.000 1.160 297 D HN -0.170 8.094 8.370 -0.045 0.078 0.549 298 P HA 0.040 4.464 4.420 0.007 0.000 0.237 298 P C -0.253 177.093 177.300 0.077 0.000 1.178 298 P CA 0.839 63.954 63.100 0.025 0.000 0.766 298 P CB 0.191 31.903 31.700 0.019 0.000 0.876 299 T N -6.245 108.372 114.554 0.104 0.000 3.092 299 T HA 0.179 4.699 4.350 0.283 0.000 0.258 299 T C -1.057 173.815 174.700 0.286 0.000 1.031 299 T CA -1.496 60.735 62.100 0.219 0.000 0.925 299 T CB 0.527 69.453 68.868 0.097 0.000 1.036 299 T HN -0.526 7.879 8.240 0.070 -0.123 0.544 300 A N 2.237 125.173 122.820 0.192 0.000 2.322 300 A HA 0.103 4.677 4.320 0.424 0.000 0.269 300 A C -0.994 176.732 177.584 0.237 0.000 1.094 300 A CA -0.491 51.701 52.037 0.258 0.000 0.807 300 A CB 1.164 20.219 19.000 0.092 0.000 1.047 300 A HN -0.649 7.396 8.150 0.115 0.174 0.487 301 L N 0.562 122.022 121.223 0.395 0.000 2.334 301 L HA 0.243 4.626 4.340 0.072 0.000 0.272 301 L C -1.516 175.504 176.870 0.250 0.000 1.020 301 L CA -0.513 54.446 54.840 0.198 0.000 0.812 301 L CB 4.148 46.178 42.059 -0.049 0.000 1.264 301 L HN 0.269 8.979 8.230 0.801 0.000 0.439 302 N N 3.152 121.901 118.700 0.080 0.000 2.518 302 N HA 0.387 5.396 4.740 0.174 -0.165 0.254 302 N C -1.313 174.235 175.510 0.064 0.000 0.979 302 N CA -0.470 52.641 53.050 0.101 0.000 0.930 302 N CB 0.705 39.225 38.487 0.055 0.000 1.152 302 N HN -0.034 8.341 8.380 -0.007 0.000 0.505 303 V N 3.846 123.831 119.914 0.118 0.000 2.932 303 V HA 0.172 4.302 4.120 0.016 0.000 0.307 303 V C -2.571 173.579 176.094 0.094 0.000 1.147 303 V CA -1.661 60.666 62.300 0.044 0.000 0.951 303 V CB 4.417 36.192 31.823 -0.080 0.000 1.031 303 V HN 0.827 9.150 8.190 0.222 0.000 0.426 304 R N 7.300 127.832 120.500 0.053 0.000 2.664 304 R HA 0.441 4.949 4.340 0.073 -0.125 0.286 304 R C -0.932 175.389 176.300 0.035 0.000 0.967 304 R CA -2.715 53.415 56.100 0.051 0.000 0.933 304 R CB 2.854 33.173 30.300 0.031 0.000 1.146 304 R HN 0.328 8.614 8.270 0.027 0.000 0.468 305 A N 4.136 126.981 122.820 0.041 0.000 2.566 305 A HA -0.397 4.117 4.320 0.045 -0.168 0.245 305 A C 0.222 177.818 177.584 0.019 0.000 1.056 305 A CA 1.530 53.589 52.037 0.036 0.000 0.757 305 A CB -0.499 18.524 19.000 0.038 0.000 0.979 305 A HN 0.642 9.296 8.150 0.046 -0.476 0.508 306 G N 3.909 112.719 108.800 0.016 0.000 2.278 306 G HA2 -0.351 3.613 3.960 0.006 0.000 0.210 306 G HA3 -0.351 3.610 3.960 0.001 0.000 0.210 306 G C -0.509 174.385 174.900 -0.009 0.000 1.000 306 G CA -0.342 44.760 45.100 0.004 0.000 0.635 306 G HN 0.759 8.949 8.290 0.023 0.114 0.495 307 D N 1.853 122.247 120.400 -0.010 0.000 2.377 307 D HA 0.182 4.801 4.640 -0.035 0.000 0.245 307 D C -1.718 174.563 176.300 -0.032 0.000 1.196 307 D CA -0.262 53.722 54.000 -0.026 0.000 0.962 307 D CB 1.618 42.404 40.800 -0.023 0.000 1.127 307 D HN -0.355 7.939 8.370 -0.001 0.075 0.471 308 V N -4.765 115.124 119.914 -0.042 0.000 2.555 308 V HA 0.969 5.254 4.120 -0.019 -0.176 0.302 308 V C -1.161 174.927 176.094 -0.010 0.000 1.038 308 V CA -1.975 60.308 62.300 -0.029 0.000 0.887 308 V CB 2.155 33.944 31.823 -0.056 0.000 0.991 308 V HN 0.130 8.292 8.190 -0.047 0.000 0.434 309 I N 5.150 125.702 120.570 -0.031 0.000 2.433 309 I HA 0.418 4.638 4.170 -0.064 -0.088 0.292 309 I C -0.608 175.489 176.117 -0.033 0.000 1.001 309 I CA -1.392 59.863 61.300 -0.074 0.000 1.119 309 I CB 2.570 40.432 38.000 -0.230 0.000 1.289 309 I HN 1.113 9.204 8.210 -0.016 0.109 0.438 310 T N 10.075 124.623 114.554 -0.010 0.000 2.762 310 T HA 0.473 4.968 4.350 -0.040 -0.169 0.303 310 T C -0.158 174.478 174.700 -0.107 0.000 0.977 310 T CA -0.237 61.844 62.100 -0.031 0.000 0.961 310 T CB -0.253 68.619 68.868 0.005 0.000 0.944 310 T HN 0.985 9.234 8.240 0.015 0.000 0.481 311 V N 5.548 125.326 119.914 -0.225 0.000 2.567 311 V HA 0.258 4.193 4.120 -0.308 0.000 0.289 311 V C -1.318 174.620 176.094 -0.260 0.000 1.049 311 V CA -1.576 60.497 62.300 -0.377 0.000 0.969 311 V CB 0.990 32.255 31.823 -0.931 0.000 0.995 311 V HN 1.047 9.006 8.190 -0.219 0.100 0.471 312 L N 3.778 124.871 121.223 -0.217 0.000 2.509 312 L HA 0.177 4.451 4.340 -0.109 0.000 0.222 312 L C -0.305 176.511 176.870 -0.090 0.000 1.123 312 L CA 1.001 55.763 54.840 -0.129 0.000 0.856 312 L CB 0.562 42.560 42.059 -0.102 0.000 0.985 312 L HN -0.059 8.025 8.230 -0.243 0.000 0.456 313 E N -2.050 118.080 120.200 -0.117 0.000 2.280 313 E HA 0.146 4.532 4.350 0.060 0.000 0.264 313 E C -1.359 175.322 176.600 0.134 0.000 1.064 313 E CA -1.270 55.161 56.400 0.052 0.000 0.900 313 E CB 1.105 30.926 29.700 0.203 0.000 1.123 313 E HN -0.553 7.602 8.360 -0.256 0.052 0.418 314 Q N -0.637 119.287 119.800 0.208 0.000 2.313 314 Q HA 0.085 4.564 4.340 0.231 0.000 0.255 314 Q C -1.529 174.547 176.000 0.127 0.000 0.944 314 Q CA -0.227 55.660 55.803 0.141 0.000 0.881 314 Q CB 1.743 30.508 28.738 0.045 0.000 1.375 314 Q HN 0.135 8.520 8.270 0.191 0.000 0.422 315 H N 0.956 120.092 119.070 0.110 0.000 2.905 315 H HA -0.113 4.384 4.556 -0.098 0.000 0.331 315 H C -2.022 173.280 175.328 -0.043 0.000 1.078 315 H CA -0.039 55.997 56.048 -0.021 0.000 1.084 315 H CB -1.071 28.689 29.762 -0.003 0.000 1.617 315 H HN 0.230 8.411 8.280 -0.164 0.000 0.383 316 P HA 0.128 4.564 4.420 0.027 0.000 0.314 316 P C -1.202 176.031 177.300 -0.112 0.000 1.306 316 P CA -0.489 62.569 63.100 -0.069 0.000 0.782 316 P CB 1.643 33.247 31.700 -0.160 0.000 1.337 317 D N -1.085 119.261 120.400 -0.089 0.000 2.402 317 D HA 0.139 4.716 4.640 -0.104 0.000 0.252 317 D C 0.900 177.151 176.300 -0.082 0.000 1.294 317 D CA 0.090 54.041 54.000 -0.081 0.000 0.948 317 D CB 0.811 41.589 40.800 -0.037 0.000 1.202 317 D HN 0.152 8.490 8.370 -0.054 0.000 0.561 318 G N 5.911 114.641 108.800 -0.117 0.000 4.365 318 G HA2 -0.386 3.525 3.960 -0.082 0.000 0.214 318 G HA3 -0.386 3.544 3.960 -0.051 0.000 0.214 318 G C -1.523 173.302 174.900 -0.125 0.000 1.450 318 G CA 0.416 45.462 45.100 -0.091 0.000 0.937 318 G HN 0.510 8.712 8.290 -0.147 0.000 0.625 319 R N 1.206 121.650 120.500 -0.093 0.000 2.739 319 R HA 0.449 4.725 4.340 -0.224 -0.071 0.271 319 R C -2.048 174.278 176.300 0.043 0.000 1.010 319 R CA -1.188 54.868 56.100 -0.074 0.000 0.897 319 R CB 3.016 33.351 30.300 0.057 0.000 1.236 319 R HN -0.631 7.557 8.270 -0.050 0.052 0.466 320 W N -1.640 119.498 121.300 -0.269 0.000 3.032 320 W HA 0.521 5.125 4.660 -0.094 0.000 0.341 320 W C -3.108 173.183 176.519 -0.381 0.000 1.202 320 W CA -3.411 53.772 57.345 -0.271 0.000 1.132 320 W CB 1.914 31.180 29.460 -0.323 0.000 1.465 320 W HN 0.851 9.109 8.180 0.130 0.000 0.576 321 K N -0.911 119.338 120.400 -0.252 0.000 2.159 321 K HA 0.824 5.054 4.320 -0.517 -0.220 0.266 321 K C -0.761 175.644 176.600 -0.325 0.000 0.975 321 K CA -1.188 54.788 56.287 -0.518 0.000 0.865 321 K CB 2.314 34.299 32.500 -0.859 0.000 1.087 321 K HN 0.130 8.317 8.250 -0.104 0.000 0.446 322 G N 0.319 109.060 108.800 -0.098 0.000 2.694 322 G HA2 0.437 4.293 3.960 -0.173 0.000 0.290 322 G HA3 0.437 4.422 3.960 0.042 0.000 0.290 322 G C -3.075 171.789 174.900 -0.060 0.000 1.386 322 G CA -0.610 44.447 45.100 -0.071 0.000 0.872 322 G HN 0.522 8.795 8.290 -0.029 0.000 0.475 323 H N 1.197 120.175 119.070 -0.152 0.000 2.466 323 H HA 0.933 5.640 4.556 -0.122 -0.224 0.338 323 H C -0.997 174.255 175.328 -0.127 0.000 1.091 323 H CA -2.264 53.706 56.048 -0.131 0.000 1.207 323 H CB 3.272 32.962 29.762 -0.120 0.000 1.466 323 H HN 0.777 8.934 8.280 -0.002 0.123 0.493 324 I N 6.194 126.496 120.570 -0.447 0.000 2.588 324 I HA -0.210 3.861 4.170 -0.165 0.000 0.283 324 I C -0.601 175.454 176.117 -0.104 0.000 1.119 324 I CA -0.959 60.189 61.300 -0.252 0.000 1.419 324 I CB -0.572 37.280 38.000 -0.246 0.000 1.394 324 I HN -0.142 7.675 8.210 -0.655 0.000 0.562 325 H N 9.537 128.576 119.070 -0.051 0.000 3.160 325 H HA -0.190 4.421 4.556 0.092 0.000 0.257 325 H C -1.055 174.268 175.328 -0.007 0.000 1.140 325 H CA 0.508 56.565 56.048 0.015 0.000 1.492 325 H CB 0.053 29.815 29.762 0.001 0.000 1.529 325 H HN -0.107 8.235 8.280 0.103 0.000 0.490 326 E N 5.520 125.776 120.200 0.092 0.000 2.249 326 E HA 0.295 4.702 4.350 0.094 0.000 0.263 326 E C -0.931 175.722 176.600 0.088 0.000 0.950 326 E CA -1.411 55.036 56.400 0.078 0.000 0.827 326 E CB 1.459 31.163 29.700 0.007 0.000 1.220 326 E HN -0.270 8.101 8.360 0.019 0.000 0.411 327 S N -1.679 114.064 115.700 0.072 0.000 2.497 327 S HA -0.011 4.497 4.470 0.064 0.000 0.221 327 S C -0.227 174.392 174.600 0.031 0.000 1.037 327 S CA 0.761 58.995 58.200 0.057 0.000 0.920 327 S CB 0.382 63.614 63.200 0.054 0.000 0.800 327 S HN 0.067 8.413 8.310 0.060 0.000 0.505 328 Q N 2.012 121.826 119.800 0.025 0.000 2.340 328 Q HA 0.150 4.499 4.340 0.015 0.000 0.259 328 Q C -1.097 174.912 176.000 0.016 0.000 0.964 328 Q CA -1.436 54.377 55.803 0.016 0.000 0.900 328 Q CB 0.619 29.364 28.738 0.013 0.000 1.228 328 Q HN -0.189 8.097 8.270 0.027 0.000 0.449 329 R N 3.747 124.256 120.500 0.015 0.000 2.538 329 R HA -0.251 4.293 4.340 0.034 -0.184 0.282 329 R C 1.292 177.603 176.300 0.018 0.000 1.009 329 R CA 1.216 57.328 56.100 0.020 0.000 1.063 329 R CB -0.122 30.184 30.300 0.010 0.000 0.945 329 R HN 0.567 8.843 8.270 0.011 0.000 0.414 330 G N 4.080 112.897 108.800 0.028 0.000 2.218 330 G HA2 -0.313 3.661 3.960 0.024 0.000 0.216 330 G HA3 -0.313 3.653 3.960 0.010 0.000 0.216 330 G C -0.230 174.670 174.900 -0.000 0.000 0.994 330 G CA -0.426 44.684 45.100 0.017 0.000 0.637 330 G HN 0.685 9.006 8.290 0.052 0.000 0.505 331 T N 3.947 118.494 114.554 -0.012 0.000 2.869 331 T HA -0.048 4.283 4.350 -0.032 0.000 0.295 331 T C -0.425 174.207 174.700 -0.115 0.000 0.987 331 T CA 1.499 63.573 62.100 -0.044 0.000 1.109 331 T CB 0.488 69.335 68.868 -0.035 0.000 0.932 331 T HN -0.592 7.575 8.240 0.002 0.075 0.518 332 D N 3.567 123.899 120.400 -0.113 0.000 5.175 332 D HA -0.420 4.157 4.640 -0.105 0.000 0.188 332 D C 0.409 176.531 176.300 -0.297 0.000 1.098 332 D CA 1.711 55.611 54.000 -0.166 0.000 0.982 332 D CB 0.177 40.879 40.800 -0.163 0.000 1.103 332 D HN 0.355 8.683 8.370 -0.070 0.000 0.615 333 R N 1.301 121.712 120.500 -0.149 0.000 2.036 333 R HA -0.081 4.243 4.340 -0.027 0.000 0.216 333 R C -0.705 175.579 176.300 -0.025 0.000 1.241 333 R CA 2.105 58.178 56.100 -0.046 0.000 0.964 333 R CB 1.241 31.567 30.300 0.044 0.000 0.828 333 R HN 0.190 8.411 8.270 -0.082 0.000 0.468 334 I N -3.649 116.914 120.570 -0.012 0.000 2.418 334 I HA 0.582 4.908 4.170 -0.058 -0.191 0.287 334 I C -0.843 175.251 176.117 -0.037 0.000 1.008 334 I CA -1.823 59.453 61.300 -0.040 0.000 1.104 334 I CB 1.164 39.145 38.000 -0.032 0.000 1.264 334 I HN -0.440 7.770 8.210 0.000 0.000 0.438 335 G N 4.347 113.101 108.800 -0.077 0.000 2.612 335 G HA2 0.597 4.743 3.960 0.157 0.000 0.298 335 G HA3 0.597 4.582 3.960 0.042 0.000 0.298 335 G C -2.794 172.133 174.900 0.046 0.000 1.336 335 G CA -0.725 44.399 45.100 0.040 0.000 0.953 335 G HN 0.418 8.640 8.290 -0.113 0.000 0.482 336 Y N 1.177 121.588 120.300 0.185 0.000 2.342 336 Y HA 0.844 5.737 4.550 0.212 -0.216 0.334 336 Y C -0.837 175.176 175.900 0.188 0.000 1.067 336 Y CA -1.001 57.218 58.100 0.198 0.000 1.128 336 Y CB 2.401 40.936 38.460 0.125 0.000 1.200 336 Y HN 0.377 8.961 8.280 0.507 0.000 0.464 337 F N -1.796 118.147 119.950 -0.013 0.000 2.654 337 F HA 0.488 4.732 4.527 -0.472 0.000 0.308 337 F C -3.162 172.664 175.800 0.043 0.000 1.108 337 F CA -3.568 54.252 58.000 -0.300 0.000 0.957 337 F CB 1.453 40.040 39.000 -0.688 0.000 1.309 337 F HN 0.680 9.035 8.300 0.091 0.000 0.446 338 P HA 0.521 4.979 4.420 -0.180 -0.146 0.281 338 P C -0.877 176.349 177.300 -0.124 0.000 1.252 338 P CA -2.249 60.798 63.100 -0.089 0.000 0.778 338 P CB -0.349 31.369 31.700 0.030 0.000 0.895 339 P HA -0.061 4.282 4.420 -0.128 0.000 0.231 339 P C 1.089 178.313 177.300 -0.126 0.000 1.158 339 P CA 1.494 64.334 63.100 -0.433 0.000 0.763 339 P CB -0.219 30.853 31.700 -1.046 0.000 0.805 340 G N -1.071 107.685 108.800 -0.074 0.000 2.534 340 G HA2 -0.190 3.752 3.960 -0.030 0.000 0.217 340 G HA3 -0.190 3.767 3.960 -0.006 0.000 0.217 340 G C 0.152 175.092 174.900 0.067 0.000 1.128 340 G CA 1.049 46.145 45.100 -0.008 0.000 0.784 340 G HN 0.440 8.579 8.290 -0.099 0.092 0.542 341 I N -4.880 115.769 120.570 0.132 0.000 3.883 341 I HA 0.403 4.652 4.170 0.132 0.000 0.326 341 I C -1.363 174.869 176.117 0.190 0.000 1.283 341 I CA -0.673 60.729 61.300 0.169 0.000 1.161 341 I CB 0.353 38.487 38.000 0.224 0.000 1.012 341 I HN -0.456 7.803 8.210 0.145 0.037 0.421 342 V N -3.632 116.413 119.914 0.219 0.000 3.040 342 V HA 0.916 5.304 4.120 0.189 -0.155 0.312 342 V C -1.641 174.568 176.094 0.192 0.000 1.115 342 V CA -3.285 59.163 62.300 0.246 0.000 0.998 342 V CB 3.593 35.677 31.823 0.436 0.000 1.042 342 V HN -0.768 7.359 8.190 0.190 0.177 0.433 343 E N 0.030 120.328 120.200 0.162 0.000 2.388 343 E HA 0.303 4.739 4.350 0.144 0.000 0.280 343 E C -0.864 175.800 176.600 0.107 0.000 1.019 343 E CA -1.347 55.128 56.400 0.125 0.000 0.806 343 E CB 4.265 34.013 29.700 0.080 0.000 1.246 343 E HN 0.026 8.477 8.360 0.151 0.000 0.443 344 V N 3.653 123.624 119.914 0.094 0.000 2.719 344 V HA -0.059 4.104 4.120 0.071 0.000 0.252 344 V C -1.150 174.973 176.094 0.048 0.000 1.065 344 V CA 1.277 63.619 62.300 0.070 0.000 1.086 344 V CB 0.624 32.486 31.823 0.065 0.000 0.700 344 V HN 0.362 8.610 8.190 0.095 0.000 0.467 345 V N -5.563 114.378 119.914 0.045 0.000 3.264 345 V HA 0.079 4.216 4.120 0.028 0.000 0.304 345 V C -0.465 175.646 176.094 0.030 0.000 1.086 345 V CA -0.686 61.634 62.300 0.033 0.000 1.090 345 V CB 0.524 32.365 31.823 0.030 0.000 1.112 345 V HN -0.876 7.345 8.190 0.051 0.000 0.472 346 S N -0.394 115.319 115.700 0.022 0.000 2.600 346 S HA -0.022 4.459 4.470 0.018 0.000 0.265 346 S C 0.008 174.621 174.600 0.021 0.000 1.325 346 S CA -0.033 58.178 58.200 0.019 0.000 1.002 346 S CB 0.430 63.638 63.200 0.013 0.000 0.921 346 S HN -0.017 8.305 8.310 0.020 0.000 0.554 347 K N 1.497 121.909 120.400 0.020 0.000 2.362 347 K HA 0.205 4.540 4.320 0.025 0.000 0.245 347 K C -0.227 176.383 176.600 0.017 0.000 1.040 347 K CA -0.423 55.877 56.287 0.021 0.000 0.961 347 K CB 0.291 32.804 32.500 0.022 0.000 1.252 347 K HN 0.003 8.263 8.250 0.017 0.000 0.503 348 R N 0.000 120.510 120.500 0.017 0.000 2.786 348 R HA 0.000 4.348 4.340 0.013 0.000 0.208 348 R CA 0.000 56.108 56.100 0.014 0.000 0.921 348 R CB 0.000 30.308 30.300 0.014 0.000 0.687 348 R HN 0.000 8.281 8.270 0.019 0.000 0.535