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 2k9g_1_A DATA FIRST_RESID 261 DATA SEQUENCE SMDSRTKSKD YCKVIFPYEA QNDDELTIKE GDIVTLINKD CIDVGWWEGE DATA SEQUENCE LNGRRGVFPD NFVKLLPPDF EKE 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 261 S HA 0.000 4.480 4.470 0.017 0.000 0.000 261 S C 0.000 174.611 174.600 0.018 0.000 0.000 261 S CA 0.000 58.209 58.200 0.016 0.000 0.000 261 S CB 0.000 63.209 63.200 0.015 0.000 0.000 262 M N 5.434 125.045 119.600 0.019 0.000 2.427 262 M HA -0.049 4.442 4.480 0.018 0.000 0.345 262 M C -0.571 175.743 176.300 0.024 0.000 1.653 262 M CA 0.285 55.597 55.300 0.020 0.000 1.138 262 M CB -0.448 32.164 32.600 0.020 0.000 1.995 262 M HN -0.000 8.301 8.290 0.019 0.000 0.459 263 D N 1.946 122.361 120.400 0.024 0.000 2.559 263 D HA 0.204 4.865 4.640 0.035 0.000 0.250 263 D C -0.982 175.336 176.300 0.031 0.000 1.135 263 D CA -1.095 52.923 54.000 0.030 0.000 0.955 263 D CB 2.007 42.825 40.800 0.029 0.000 1.442 263 D HN 0.110 8.492 8.370 0.021 0.000 0.471 264 S N -1.211 114.513 115.700 0.040 0.000 2.454 264 S HA 0.214 4.702 4.470 0.031 0.000 0.306 264 S C -0.103 174.521 174.600 0.039 0.000 1.100 264 S CA -0.370 57.855 58.200 0.041 0.000 1.087 264 S CB 1.001 64.235 63.200 0.057 0.000 1.019 264 S HN 0.023 8.361 8.310 0.048 0.000 0.480 265 R N 5.226 125.744 120.500 0.030 0.000 2.681 265 R HA 0.233 4.590 4.340 0.028 0.000 0.277 265 R C -1.625 174.689 176.300 0.022 0.000 1.563 265 R CA 0.663 56.778 56.100 0.025 0.000 1.673 265 R CB -0.063 30.248 30.300 0.018 0.000 1.258 265 R HN 0.350 8.635 8.270 0.026 0.000 0.650 266 T N 0.575 115.147 114.554 0.029 0.000 2.868 266 T HA 0.254 4.615 4.350 0.017 0.000 0.306 266 T C -0.101 174.617 174.700 0.030 0.000 1.224 266 T CA -0.939 61.175 62.100 0.024 0.000 1.012 266 T CB 2.057 70.937 68.868 0.021 0.000 1.221 266 T HN -0.626 7.637 8.240 0.038 0.000 0.499 267 K N 2.139 122.552 120.400 0.021 0.000 2.168 267 K HA 0.050 4.384 4.320 0.024 0.000 0.201 267 K C 0.844 177.460 176.600 0.026 0.000 1.049 267 K CA 1.042 57.342 56.287 0.021 0.000 0.974 267 K CB 0.390 32.896 32.500 0.011 0.000 0.792 267 K HN 0.295 8.554 8.250 0.016 0.000 0.463 268 S N 1.598 117.310 115.700 0.019 0.000 3.900 268 S HA 0.006 4.486 4.470 0.017 0.000 0.248 268 S C -0.512 174.101 174.600 0.022 0.000 1.310 268 S CA 0.619 58.828 58.200 0.015 0.000 0.915 268 S CB -1.614 61.587 63.200 0.002 0.000 1.588 268 S HN -0.247 8.071 8.310 0.014 0.000 0.472 269 K N 3.231 123.661 120.400 0.050 0.000 2.312 269 K HA 0.289 4.631 4.320 0.037 0.000 0.236 269 K C -0.987 175.669 176.600 0.092 0.000 1.079 269 K CA -1.109 55.224 56.287 0.077 0.000 0.900 269 K CB 2.097 34.689 32.500 0.153 0.000 1.297 269 K HN -0.313 7.939 8.250 0.058 0.033 0.498 270 D N -1.496 118.974 120.400 0.118 0.000 2.803 270 D HA 0.391 5.131 4.640 0.166 0.000 0.218 270 D C -2.420 173.975 176.300 0.158 0.000 1.245 270 D CA 0.035 54.106 54.000 0.117 0.000 0.821 270 D CB 3.853 44.630 40.800 -0.038 0.000 1.626 270 D HN -0.076 8.351 8.370 0.095 0.000 0.487 271 Y N -0.187 120.133 120.300 0.034 0.000 2.499 271 Y HA 0.377 4.959 4.550 0.053 0.000 0.347 271 Y C -1.232 174.673 175.900 0.008 0.000 0.987 271 Y CA -0.369 57.755 58.100 0.040 0.000 1.044 271 Y CB 4.308 42.810 38.460 0.070 0.000 1.245 271 Y HN 0.298 8.756 8.280 0.297 0.000 0.461 272 C N -0.347 119.010 119.300 0.095 0.000 2.797 272 C HA 0.606 5.203 4.460 0.036 -0.116 0.306 272 C C -1.947 173.024 174.990 -0.031 0.000 1.207 272 C CA -1.675 57.367 59.018 0.041 0.000 1.507 272 C CB 4.653 32.450 27.740 0.096 0.000 2.028 272 C HN 1.077 9.331 8.230 0.040 0.000 0.475 273 K N 3.150 123.506 120.400 -0.075 0.000 2.240 273 K HA 0.282 4.548 4.320 -0.091 0.000 0.271 273 K C -0.684 175.847 176.600 -0.115 0.000 1.018 273 K CA -1.904 54.319 56.287 -0.107 0.000 0.874 273 K CB 1.889 34.301 32.500 -0.146 0.000 1.098 273 K HN 0.826 8.932 8.250 -0.066 0.105 0.458 274 V N 8.755 128.598 119.914 -0.118 0.000 2.420 274 V HA -0.180 3.861 4.120 -0.131 0.000 0.274 274 V C 0.987 177.004 176.094 -0.129 0.000 1.003 274 V CA 1.491 63.722 62.300 -0.116 0.000 1.092 274 V CB -1.915 29.855 31.823 -0.089 0.000 1.002 274 V HN 0.677 8.704 8.190 -0.105 0.100 0.473 275 I N 3.624 124.100 120.570 -0.155 0.000 2.716 275 I HA -0.006 3.959 4.170 -0.342 0.000 0.259 275 I C -0.369 175.423 176.117 -0.543 0.000 1.172 275 I CA 2.126 63.224 61.300 -0.337 0.000 1.478 275 I CB 0.765 38.564 38.000 -0.336 0.000 1.104 275 I HN -0.182 7.963 8.210 -0.109 0.000 0.439 276 F N -2.581 117.368 119.950 -0.001 0.000 2.645 276 F HA 0.517 5.238 4.527 0.035 -0.173 0.310 276 F C -2.000 173.904 175.800 0.174 0.000 1.102 276 F CA -2.984 55.058 58.000 0.070 0.000 0.952 276 F CB 2.792 41.807 39.000 0.026 0.000 1.326 276 F HN -0.752 7.595 8.300 0.079 0.000 0.456 277 P HA 0.020 4.720 4.420 0.201 -0.159 0.272 277 P C -2.092 175.408 177.300 0.333 0.000 1.230 277 P CA -0.351 62.918 63.100 0.281 0.000 0.788 277 P CB 1.058 32.880 31.700 0.203 0.000 0.949 278 Y N -0.898 119.419 120.300 0.028 0.000 2.226 278 Y HA -0.005 4.475 4.550 -0.117 0.000 0.314 278 Y C -2.683 173.193 175.900 -0.040 0.000 1.268 278 Y CA -0.342 57.708 58.100 -0.084 0.000 1.271 278 Y CB 2.478 40.803 38.460 -0.224 0.000 1.294 278 Y HN 0.441 8.817 8.280 0.160 0.000 0.392 279 E N 7.206 127.130 120.200 -0.461 0.000 2.283 279 E HA 0.286 4.537 4.350 -0.166 0.000 0.278 279 E C -1.335 174.961 176.600 -0.507 0.000 1.027 279 E CA -1.982 54.217 56.400 -0.335 0.000 0.843 279 E CB 0.945 30.524 29.700 -0.202 0.000 1.062 279 E HN 0.286 8.371 8.360 -0.459 0.000 0.401 280 A N 6.742 129.436 122.820 -0.211 0.000 2.476 280 A HA -0.133 4.255 4.320 -0.077 -0.114 0.275 280 A C 0.225 177.749 177.584 -0.100 0.000 1.133 280 A CA 0.533 52.515 52.037 -0.091 0.000 0.797 280 A CB 0.049 19.079 19.000 0.050 0.000 1.081 280 A HN 0.582 8.673 8.150 -0.098 0.000 0.510 281 Q N 2.693 122.431 119.800 -0.103 0.000 2.234 281 Q HA -0.300 3.986 4.340 -0.091 0.000 0.206 281 Q C -0.469 175.514 176.000 -0.028 0.000 0.980 281 Q CA 1.877 57.640 55.803 -0.066 0.000 0.869 281 Q CB 0.301 29.018 28.738 -0.035 0.000 0.912 281 Q HN 0.334 8.880 8.270 -0.104 -0.338 0.436 282 N N -5.798 112.900 118.700 -0.004 0.000 2.934 282 N HA 0.134 4.871 4.740 -0.005 0.000 0.253 282 N C -0.858 174.663 175.510 0.019 0.000 1.466 282 N CA -0.738 52.313 53.050 0.002 0.000 0.858 282 N CB 2.462 40.947 38.487 -0.003 0.000 1.459 282 N HN -0.716 7.637 8.380 0.014 0.035 0.532 283 D N 0.201 120.610 120.400 0.015 0.000 2.221 283 D HA -0.256 4.401 4.640 0.029 0.000 0.204 283 D C 0.220 176.540 176.300 0.033 0.000 0.982 283 D CA 3.228 57.242 54.000 0.023 0.000 0.857 283 D CB -0.226 40.583 40.800 0.015 0.000 0.934 283 D HN 0.502 8.876 8.370 0.007 0.000 0.475 284 D N -3.883 116.533 120.400 0.025 0.000 2.224 284 D HA -0.130 4.522 4.640 0.020 0.000 0.205 284 D C 0.461 176.795 176.300 0.056 0.000 0.965 284 D CA 1.774 55.788 54.000 0.024 0.000 0.852 284 D CB 0.088 40.887 40.800 -0.001 0.000 0.947 284 D HN 0.213 8.554 8.370 0.016 0.038 0.494 285 E N -2.354 117.899 120.200 0.089 0.000 2.280 285 E HA 0.052 4.662 4.350 0.195 -0.143 0.261 285 E C -0.864 175.858 176.600 0.205 0.000 1.088 285 E CA -0.651 55.859 56.400 0.182 0.000 0.915 285 E CB 1.946 31.787 29.700 0.235 0.000 1.141 285 E HN -0.257 7.984 8.360 0.067 0.159 0.433 286 L N -0.034 121.387 121.223 0.330 0.000 2.365 286 L HA 0.339 4.809 4.340 0.216 0.000 0.273 286 L C -0.966 176.114 176.870 0.350 0.000 1.000 286 L CA -1.461 53.573 54.840 0.325 0.000 0.819 286 L CB 3.287 45.608 42.059 0.436 0.000 1.284 286 L HN 0.496 8.911 8.230 0.448 0.083 0.418 287 T N 5.940 120.614 114.554 0.200 0.000 2.909 287 T HA 0.379 5.013 4.350 0.159 -0.189 0.286 287 T C -0.847 173.925 174.700 0.119 0.000 1.002 287 T CA 0.558 62.741 62.100 0.139 0.000 1.074 287 T CB 0.767 69.665 68.868 0.050 0.000 0.984 287 T HN 0.062 8.395 8.240 0.155 0.000 0.495 288 I N -1.703 118.934 120.570 0.111 0.000 2.775 288 I HA 0.581 4.760 4.170 0.014 0.000 0.295 288 I C -3.046 173.107 176.117 0.061 0.000 1.287 288 I CA -1.794 59.530 61.300 0.040 0.000 1.029 288 I CB 3.679 41.639 38.000 -0.066 0.000 1.282 288 I HN 0.946 9.132 8.210 0.144 0.111 0.426 289 K N 3.285 123.705 120.400 0.033 0.000 2.221 289 K HA 0.257 4.622 4.320 0.075 0.000 0.258 289 K C -0.963 175.655 176.600 0.030 0.000 0.944 289 K CA -2.012 54.303 56.287 0.046 0.000 0.823 289 K CB 2.170 34.690 32.500 0.033 0.000 1.113 289 K HN 0.188 8.444 8.250 0.010 0.000 0.431 290 E N 4.673 124.905 120.200 0.053 0.000 2.558 290 E HA -0.645 3.831 4.350 -0.023 -0.140 0.255 290 E C 0.873 177.455 176.600 -0.029 0.000 0.968 290 E CA 1.995 58.396 56.400 0.003 0.000 0.939 290 E CB -0.286 29.427 29.700 0.021 0.000 0.921 290 E HN 0.551 8.967 8.360 0.092 0.000 0.477 291 G N 6.676 115.437 108.800 -0.064 0.000 2.279 291 G HA2 -0.463 3.453 3.960 -0.073 0.000 0.223 291 G HA3 -0.463 3.474 3.960 -0.038 0.000 0.223 291 G C -0.176 174.701 174.900 -0.039 0.000 1.015 291 G CA -0.210 44.857 45.100 -0.055 0.000 0.621 291 G HN 0.863 8.993 8.290 -0.091 0.105 0.506 292 D N 2.523 122.905 120.400 -0.031 0.000 2.398 292 D HA 0.170 4.807 4.640 -0.005 0.000 0.247 292 D C -0.986 175.295 176.300 -0.032 0.000 1.227 292 D CA -0.044 53.944 54.000 -0.019 0.000 0.980 292 D CB 0.819 41.612 40.800 -0.012 0.000 1.106 292 D HN -0.221 8.044 8.370 -0.029 0.087 0.493 293 I N -1.551 119.015 120.570 -0.006 0.000 2.436 293 I HA 0.298 4.557 4.170 -0.032 -0.108 0.289 293 I C -0.585 175.527 176.117 -0.009 0.000 1.010 293 I CA -1.721 59.583 61.300 0.007 0.000 1.098 293 I CB 1.585 39.639 38.000 0.089 0.000 1.266 293 I HN -0.015 8.202 8.210 0.012 0.000 0.434 294 V N 7.125 126.993 119.914 -0.077 0.000 2.483 294 V HA 0.255 4.426 4.120 -0.085 -0.102 0.295 294 V C -0.801 175.189 176.094 -0.174 0.000 1.035 294 V CA -1.553 60.673 62.300 -0.124 0.000 0.896 294 V CB 2.041 33.692 31.823 -0.286 0.000 0.986 294 V HN 0.991 9.127 8.190 -0.089 0.000 0.447 295 T N 9.644 124.033 114.554 -0.275 0.000 2.723 295 T HA 0.072 3.772 4.350 -1.083 0.000 0.297 295 T C -1.193 173.371 174.700 -0.228 0.000 0.925 295 T CA 0.757 62.489 62.100 -0.614 0.000 1.030 295 T CB 0.432 68.881 68.868 -0.698 0.000 0.905 295 T HN 0.491 8.633 8.240 -0.163 0.000 0.502 296 L N 8.631 129.755 121.223 -0.164 0.000 2.500 296 L HA -0.187 4.222 4.340 0.114 0.000 0.272 296 L C -1.556 175.261 176.870 -0.090 0.000 1.149 296 L CA 0.830 55.654 54.840 -0.026 0.000 0.897 296 L CB 0.089 42.117 42.059 -0.050 0.000 1.178 296 L HN 0.163 8.246 8.230 -0.246 0.000 0.473 297 I N 6.396 126.928 120.570 -0.063 0.000 2.947 297 I HA -0.032 4.100 4.170 -0.064 0.000 0.263 297 I C 0.431 176.497 176.117 -0.086 0.000 1.130 297 I CA 1.513 62.774 61.300 -0.065 0.000 1.448 297 I CB 1.103 39.081 38.000 -0.036 0.000 1.222 297 I HN 0.406 8.599 8.210 -0.029 0.000 0.453 298 N N -0.617 118.023 118.700 -0.101 0.000 2.831 298 N HA 0.259 4.927 4.740 -0.120 0.000 0.276 298 N C -2.106 173.310 175.510 -0.157 0.000 1.416 298 N CA -1.197 51.786 53.050 -0.111 0.000 0.799 298 N CB 4.024 42.474 38.487 -0.061 0.000 1.554 298 N HN -0.005 8.203 8.380 -0.091 0.118 0.541 299 K N 0.479 120.812 120.400 -0.112 0.000 2.637 299 K HA 0.209 4.589 4.320 0.100 0.000 0.248 299 K C -1.968 174.724 176.600 0.153 0.000 0.971 299 K CA -0.938 55.338 56.287 -0.018 0.000 0.858 299 K CB 2.271 34.587 32.500 -0.306 0.000 1.170 299 K HN 0.133 8.336 8.250 -0.078 0.000 0.443 300 D N 2.899 123.443 120.400 0.239 0.000 2.341 300 D HA -0.172 4.517 4.640 0.082 0.000 0.235 300 D C -0.786 175.607 176.300 0.154 0.000 1.265 300 D CA 1.765 55.856 54.000 0.151 0.000 0.888 300 D CB 0.814 41.698 40.800 0.140 0.000 1.192 300 D HN 0.042 8.601 8.370 0.316 0.000 0.462 301 C N -0.616 118.735 119.300 0.086 0.000 2.662 301 C HA 0.046 4.568 4.460 0.103 0.000 0.307 301 C C 0.786 175.809 174.990 0.055 0.000 1.796 301 C CA 0.195 59.258 59.018 0.075 0.000 2.153 301 C CB 1.378 29.145 27.740 0.045 0.000 1.725 301 C HN 0.234 8.497 8.230 0.054 0.000 0.733 302 I N 0.027 120.611 120.570 0.022 0.000 2.916 302 I HA -0.155 4.022 4.170 0.013 0.000 0.267 302 I C -0.527 175.584 176.117 -0.009 0.000 1.263 302 I CA 1.567 62.868 61.300 0.003 0.000 1.471 302 I CB 0.168 38.157 38.000 -0.018 0.000 1.089 302 I HN -0.117 8.102 8.210 0.014 0.000 0.468 303 D N 0.570 120.968 120.400 -0.003 0.000 2.767 303 D HA 0.052 4.631 4.640 -0.102 0.000 0.241 303 D C -1.212 175.172 176.300 0.140 0.000 1.187 303 D CA -1.210 52.772 54.000 -0.030 0.000 0.999 303 D CB -1.329 39.392 40.800 -0.131 0.000 1.042 303 D HN -0.412 7.903 8.370 0.019 0.066 0.510 304 V N 1.287 121.273 119.914 0.119 0.000 2.539 304 V HA -0.335 3.840 4.120 0.091 0.000 0.300 304 V C 0.280 176.490 176.094 0.192 0.000 1.019 304 V CA 1.971 64.343 62.300 0.120 0.000 1.160 304 V CB 0.361 32.229 31.823 0.075 0.000 0.901 304 V HN -0.773 7.406 8.190 0.068 0.051 0.481 305 G N 5.848 114.655 108.800 0.011 0.000 2.132 305 G HA2 -0.271 3.586 3.960 -0.362 0.000 0.228 305 G HA3 -0.271 3.617 3.960 -0.119 0.000 0.228 305 G C -1.058 173.611 174.900 -0.385 0.000 1.000 305 G CA -0.008 44.976 45.100 -0.193 0.000 0.693 305 G HN 0.371 8.626 8.290 -0.058 0.000 0.515 306 W N -1.912 119.195 121.300 -0.321 0.000 2.998 306 W HA 0.611 5.282 4.660 -0.245 -0.157 0.335 306 W C -1.826 174.586 176.519 -0.178 0.000 1.110 306 W CA -0.732 56.466 57.345 -0.245 0.000 1.230 306 W CB 2.888 32.268 29.460 -0.134 0.000 1.405 306 W HN -0.531 7.661 8.180 0.020 0.000 0.493 307 W N 0.666 121.903 121.300 -0.105 0.000 2.962 307 W HA 0.429 5.014 4.660 -0.124 0.000 0.341 307 W C -1.961 174.159 176.519 -0.664 0.000 1.155 307 W CA -2.473 54.714 57.345 -0.264 0.000 1.165 307 W CB 4.362 33.737 29.460 -0.142 0.000 1.435 307 W HN 1.034 9.159 8.180 -0.093 0.000 0.546 308 E N 1.678 121.762 120.200 -0.193 0.000 2.146 308 E HA 0.665 4.929 4.350 -0.420 -0.166 0.282 308 E C -0.769 175.704 176.600 -0.212 0.000 0.989 308 E CA -1.300 54.931 56.400 -0.281 0.000 0.799 308 E CB 2.200 31.839 29.700 -0.102 0.000 1.088 308 E HN 0.241 8.474 8.360 -0.030 0.109 0.397 309 G N 4.705 113.425 108.800 -0.134 0.000 2.921 309 G HA2 0.676 4.857 3.960 0.106 0.000 0.291 309 G HA3 0.676 5.011 3.960 0.638 0.008 0.291 309 G C -3.215 171.837 174.900 0.253 0.000 1.370 309 G CA -0.933 44.316 45.100 0.250 0.000 0.847 309 G HN 0.384 8.512 8.290 -0.271 0.000 0.532 310 E N -0.999 119.305 120.200 0.174 0.000 2.317 310 E HA 0.967 5.608 4.350 0.137 -0.209 0.270 310 E C -2.449 174.192 176.600 0.068 0.000 0.885 310 E CA -1.979 54.484 56.400 0.105 0.000 0.760 310 E CB 4.524 34.248 29.700 0.040 0.000 1.227 310 E HN 0.259 8.583 8.360 0.122 0.110 0.434 311 L N 3.732 124.996 121.223 0.069 0.000 2.565 311 L HA 0.445 4.802 4.340 0.027 0.000 0.261 311 L C -1.229 175.668 176.870 0.046 0.000 0.932 311 L CA 0.548 55.413 54.840 0.042 0.000 0.878 311 L CB 3.450 45.526 42.059 0.027 0.000 1.333 311 L HN 0.584 8.750 8.230 0.084 0.114 0.409 312 N N 5.961 124.685 118.700 0.040 0.000 2.714 312 N HA -0.388 4.375 4.740 0.038 0.000 0.250 312 N C -0.438 175.095 175.510 0.038 0.000 1.117 312 N CA 1.297 54.370 53.050 0.038 0.000 0.719 312 N CB -0.784 37.724 38.487 0.035 0.000 1.081 312 N HN 0.859 9.263 8.380 0.040 0.000 0.557 313 G N -6.054 102.770 108.800 0.040 0.000 2.143 313 G HA2 -0.388 3.594 3.960 0.037 0.000 0.248 313 G HA3 -0.388 3.592 3.960 0.034 0.000 0.248 313 G C -0.980 173.945 174.900 0.041 0.000 0.991 313 G CA -0.047 45.076 45.100 0.038 0.000 0.689 313 G HN 0.131 8.419 8.290 0.042 0.028 0.522 314 R N 0.124 120.654 120.500 0.051 0.000 2.388 314 R HA 0.258 4.628 4.340 0.051 0.000 0.314 314 R C -1.421 174.928 176.300 0.081 0.000 0.959 314 R CA -1.819 54.317 56.100 0.061 0.000 0.851 314 R CB 0.675 31.014 30.300 0.065 0.000 1.168 314 R HN -0.191 7.936 8.270 0.053 0.175 0.472 315 R N 6.856 127.398 120.500 0.069 0.000 2.312 315 R HA 0.462 5.036 4.340 0.097 -0.175 0.311 315 R C -0.678 175.671 176.300 0.082 0.000 1.004 315 R CA -0.475 55.670 56.100 0.075 0.000 0.902 315 R CB 1.433 31.760 30.300 0.045 0.000 1.073 315 R HN 0.571 8.873 8.270 0.055 0.000 0.457 316 G N 5.496 114.358 108.800 0.104 0.000 2.500 316 G HA2 0.369 4.363 3.960 0.058 0.000 0.299 316 G HA3 0.369 4.409 3.960 0.134 0.000 0.299 316 G C -2.998 171.928 174.900 0.042 0.000 1.242 316 G CA 0.245 45.401 45.100 0.094 0.000 0.859 316 G HN 0.675 9.040 8.290 0.125 0.000 0.481 317 V N -3.591 116.365 119.914 0.070 0.000 2.715 317 V HA 1.023 5.111 4.120 -0.312 -0.155 0.310 317 V C -1.775 174.432 176.094 0.188 0.000 1.054 317 V CA -3.832 58.453 62.300 -0.025 0.000 0.928 317 V CB 2.439 34.297 31.823 0.059 0.000 1.007 317 V HN -0.538 7.684 8.190 0.132 0.047 0.437 318 F N -2.092 118.017 119.950 0.264 0.000 2.645 318 F HA 0.631 5.133 4.527 -0.041 0.000 0.310 318 F C -3.257 172.259 175.800 -0.473 0.000 1.102 318 F CA -3.227 54.725 58.000 -0.079 0.000 0.952 318 F CB 1.274 40.189 39.000 -0.142 0.000 1.326 318 F HN 0.802 8.716 8.300 -0.644 0.000 0.456 319 P HA 0.263 3.627 4.420 -2.052 -0.176 0.271 319 P C 0.353 177.358 177.300 -0.492 0.000 1.233 319 P CA -0.538 61.721 63.100 -1.402 0.000 0.764 319 P CB 0.043 30.812 31.700 -1.551 0.000 0.825 320 D N 5.019 125.117 120.400 -0.503 0.000 2.309 320 D HA -0.397 4.162 4.640 -0.135 0.000 0.212 320 D C 1.210 177.351 176.300 -0.265 0.000 0.968 320 D CA 3.144 56.905 54.000 -0.399 0.000 0.882 320 D CB -0.785 39.445 40.800 -0.950 0.000 0.918 320 D HN 0.541 8.357 8.370 -0.705 0.131 0.503 321 N N -1.878 116.682 118.700 -0.232 0.000 2.550 321 N HA -0.162 4.460 4.740 -0.197 0.000 0.186 321 N C -0.093 175.306 175.510 -0.184 0.000 1.110 321 N CA 1.876 54.821 53.050 -0.175 0.000 0.912 321 N CB 0.214 38.603 38.487 -0.162 0.000 0.968 321 N HN -0.488 7.642 8.380 -0.327 0.054 0.448 322 F N -2.192 117.630 119.950 -0.214 0.000 2.708 322 F HA 0.170 4.733 4.527 0.060 0.000 0.300 322 F C -1.674 174.054 175.800 -0.120 0.000 1.118 322 F CA -1.358 56.583 58.000 -0.099 0.000 1.307 322 F CB 0.502 39.400 39.000 -0.169 0.000 0.986 322 F HN -0.153 8.026 8.300 0.119 0.193 0.522 323 V N -6.295 113.615 119.914 -0.007 0.000 3.147 323 V HA 0.522 4.703 4.120 -0.076 -0.106 0.306 323 V C -2.057 174.022 176.094 -0.025 0.000 1.209 323 V CA -2.952 59.320 62.300 -0.047 0.000 1.023 323 V CB 3.803 35.588 31.823 -0.064 0.000 1.059 323 V HN -0.664 7.432 8.190 -0.032 0.075 0.435 324 K N 2.265 122.648 120.400 -0.028 0.000 2.483 324 K HA 0.325 4.649 4.320 0.006 0.000 0.256 324 K C -1.269 175.351 176.600 0.034 0.000 0.961 324 K CA -1.812 54.468 56.287 -0.011 0.000 0.873 324 K CB 2.522 34.982 32.500 -0.066 0.000 1.107 324 K HN 0.259 8.371 8.250 -0.054 0.106 0.432 325 L N 7.112 128.404 121.223 0.115 0.000 2.513 325 L HA -0.180 4.247 4.340 0.144 0.000 0.272 325 L C -0.201 176.697 176.870 0.047 0.000 1.187 325 L CA 0.503 55.425 54.840 0.135 0.000 0.895 325 L CB 0.492 42.685 42.059 0.223 0.000 1.147 325 L HN 0.527 8.841 8.230 0.139 0.000 0.483 326 L N 7.385 128.617 121.223 0.016 0.000 2.473 326 L HA 0.078 4.357 4.340 -0.102 0.000 0.268 326 L C -1.193 175.696 176.870 0.033 0.000 1.215 326 L CA -1.043 53.771 54.840 -0.043 0.000 0.823 326 L CB -0.689 41.299 42.059 -0.118 0.000 1.099 326 L HN 0.171 8.427 8.230 0.044 0.000 0.483 327 P HA 0.209 4.663 4.420 0.057 0.000 0.273 327 P C -1.763 175.597 177.300 0.101 0.000 1.250 327 P CA -1.985 61.160 63.100 0.075 0.000 0.793 327 P CB -0.168 31.582 31.700 0.083 0.000 1.011 328 P HA -0.020 4.439 4.420 0.064 0.000 0.226 328 P C -0.474 176.864 177.300 0.063 0.000 1.153 328 P CA 1.237 64.375 63.100 0.063 0.000 0.777 328 P CB 0.306 32.031 31.700 0.041 0.000 0.794 329 D N -3.583 116.862 120.400 0.076 0.000 2.162 329 D HA -0.119 4.535 4.640 0.024 0.000 0.205 329 D C -0.820 175.515 176.300 0.059 0.000 0.964 329 D CA 0.538 54.570 54.000 0.052 0.000 0.847 329 D CB 0.184 41.012 40.800 0.047 0.000 0.988 329 D HN -0.238 8.132 8.370 0.087 0.052 0.480 330 F N 1.391 121.327 119.950 -0.024 0.000 2.519 330 F HA -0.118 4.379 4.527 -0.050 0.000 0.375 330 F C -0.799 174.957 175.800 -0.072 0.000 1.084 330 F CA 1.068 59.041 58.000 -0.043 0.000 1.147 330 F CB 0.428 39.410 39.000 -0.030 0.000 1.088 330 F HN -0.578 7.876 8.300 0.257 0.000 0.555 331 E N 4.261 124.336 120.200 -0.209 0.000 2.316 331 E HA 0.246 4.561 4.350 -0.059 0.000 0.254 331 E C -1.069 175.338 176.600 -0.322 0.000 0.902 331 E CA -0.997 55.306 56.400 -0.161 0.000 0.801 331 E CB 0.691 30.332 29.700 -0.099 0.000 1.270 331 E HN 0.217 8.298 8.360 -0.465 0.000 0.414 332 K N 3.597 123.763 120.400 -0.391 0.000 1.985 332 K HA -0.272 3.839 4.320 -0.347 0.000 0.210 332 K C 0.783 177.240 176.600 -0.239 0.000 1.047 332 K CA 2.029 58.090 56.287 -0.376 0.000 0.932 332 K CB 0.191 32.361 32.500 -0.550 0.000 0.716 332 K HN 0.378 8.353 8.250 -0.457 0.000 0.439 333 E N 0.000 120.081 120.200 -0.198 0.000 2.725 333 E HA 0.000 4.309 4.350 -0.068 0.000 0.291 333 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 333 E CB 0.000 29.701 29.700 0.002 0.000 0.812 333 E HN 0.000 8.192 8.360 -0.280 0.000 0.440