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 1jru_1_A DATA FIRST_RESID 282 DATA SEQUENCE KASSSILINE AEPTTNIQIR LADGGRLVQK FNHSHRISDI RLFIVDARPA DATA SEQUENCE MAATSFVLMT TFPNKELADE NQTLKEANLL NAVIVQRLT 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 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 282 K C 0.000 176.596 176.600 -0.007 0.000 0.988 282 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 282 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 283 A N 4.381 127.192 122.820 -0.015 0.000 2.587 283 A HA -0.065 4.274 4.320 0.032 0.000 0.235 283 A C 0.438 178.009 177.584 -0.021 0.000 1.044 283 A CA 0.262 52.296 52.037 -0.006 0.000 0.754 283 A CB 0.631 19.608 19.000 -0.039 0.000 0.968 283 A HN 0.497 8.634 8.150 -0.022 0.000 0.509 284 S N 3.108 118.833 115.700 0.042 0.000 2.389 284 S HA -0.446 4.048 4.470 0.039 0.000 0.229 284 S C 1.734 176.303 174.600 -0.053 0.000 1.048 284 S CA 2.901 61.133 58.200 0.053 0.000 1.117 284 S CB 0.323 63.632 63.200 0.180 0.000 1.020 284 S HN 0.461 8.826 8.310 0.092 0.000 0.430 285 S N 0.329 115.897 115.700 -0.220 0.000 1.728 285 S HA -0.411 3.118 4.470 -1.568 0.000 0.226 285 S C 1.020 175.463 174.600 -0.261 0.000 0.868 285 S CA 1.996 59.812 58.200 -0.640 0.000 1.531 285 S CB -1.523 61.445 63.200 -0.386 0.000 2.005 285 S HN 0.527 8.769 8.310 -0.114 0.000 0.534 286 S N 4.241 119.887 115.700 -0.090 0.000 2.859 286 S HA 0.039 4.497 4.470 -0.020 0.000 0.245 286 S C -0.881 173.741 174.600 0.037 0.000 1.008 286 S CA -0.106 58.084 58.200 -0.017 0.000 1.089 286 S CB -0.256 62.926 63.200 -0.029 0.000 0.798 286 S HN 0.303 8.483 8.310 -0.091 0.075 0.477 287 I N 3.126 123.768 120.570 0.120 0.000 2.573 287 I HA -0.269 3.912 4.170 0.019 0.000 0.295 287 I C -1.603 174.495 176.117 -0.031 0.000 1.141 287 I CA 0.704 62.029 61.300 0.042 0.000 1.364 287 I CB -1.130 36.889 38.000 0.031 0.000 1.447 287 I HN -0.808 7.429 8.210 0.237 0.115 0.571 288 L N 6.022 127.224 121.223 -0.035 0.000 2.334 288 L HA 0.355 4.661 4.340 -0.057 0.000 0.273 288 L C -0.782 176.052 176.870 -0.060 0.000 1.013 288 L CA -1.912 52.900 54.840 -0.047 0.000 0.816 288 L CB 3.349 45.393 42.059 -0.025 0.000 1.278 288 L HN -0.380 7.837 8.230 -0.022 0.000 0.431 289 I N 1.689 122.220 120.570 -0.064 0.000 2.352 289 I HA -0.036 4.090 4.170 -0.072 0.000 0.290 289 I C -1.005 175.084 176.117 -0.047 0.000 1.036 289 I CA -0.373 60.889 61.300 -0.063 0.000 1.336 289 I CB 1.388 39.350 38.000 -0.062 0.000 1.407 289 I HN 0.124 8.296 8.210 -0.063 0.000 0.497 290 N N 8.339 127.010 118.700 -0.048 0.000 2.454 290 N HA -0.136 4.587 4.740 -0.028 0.000 0.254 290 N C 0.108 175.600 175.510 -0.030 0.000 1.228 290 N CA -0.159 52.871 53.050 -0.035 0.000 0.900 290 N CB 0.629 39.095 38.487 -0.035 0.000 1.089 290 N HN 0.208 8.553 8.380 -0.058 0.000 0.449 291 E N 1.868 122.055 120.200 -0.021 0.000 2.403 291 E HA -0.099 4.241 4.350 -0.017 0.000 0.187 291 E C -0.652 175.940 176.600 -0.013 0.000 1.073 291 E CA 1.025 57.415 56.400 -0.016 0.000 0.888 291 E CB -0.296 29.397 29.700 -0.012 0.000 1.035 291 E HN 0.621 8.970 8.360 -0.019 0.000 0.471 292 A N -2.890 119.921 122.820 -0.016 0.000 2.600 292 A HA 0.222 4.537 4.320 -0.008 0.000 0.252 292 A C -1.033 176.543 177.584 -0.013 0.000 1.200 292 A CA 0.379 52.409 52.037 -0.011 0.000 0.981 292 A CB 0.906 19.901 19.000 -0.009 0.000 1.207 292 A HN 0.075 8.102 8.150 -0.021 0.111 0.577 293 E N -1.352 118.834 120.200 -0.023 0.000 2.356 293 E HA 0.319 4.662 4.350 -0.012 0.000 0.275 293 E C -2.909 173.665 176.600 -0.042 0.000 0.904 293 E CA -3.581 52.803 56.400 -0.028 0.000 0.757 293 E CB 1.841 31.517 29.700 -0.041 0.000 1.232 293 E HN -0.584 7.894 8.360 -0.028 -0.135 0.442 294 P HA 0.110 4.544 4.420 0.024 0.000 0.276 294 P C -1.653 175.541 177.300 -0.175 0.000 1.253 294 P CA 0.012 63.125 63.100 0.021 0.000 0.766 294 P CB 0.393 32.170 31.700 0.128 0.000 0.845 295 T N -0.599 113.828 114.554 -0.211 0.000 2.864 295 T HA 0.306 3.406 4.350 -2.083 0.000 0.299 295 T C -1.584 173.179 174.700 0.104 0.000 1.166 295 T CA -2.312 59.417 62.100 -0.618 0.000 1.007 295 T CB 3.135 71.814 68.868 -0.314 0.000 1.219 295 T HN -0.201 8.013 8.240 -0.043 0.000 0.506 296 T N 1.153 115.877 114.554 0.283 0.000 2.882 296 T HA 0.043 4.593 4.350 0.272 -0.038 0.287 296 T C -1.831 172.963 174.700 0.157 0.000 0.992 296 T CA -0.964 61.321 62.100 0.308 0.000 1.076 296 T CB 1.360 70.447 68.868 0.364 0.000 0.961 296 T HN 0.037 8.354 8.240 0.128 0.000 0.490 297 N N 8.172 126.924 118.700 0.087 0.000 2.410 297 N HA 0.533 5.337 4.740 -0.062 -0.102 0.287 297 N C -1.749 173.766 175.510 0.009 0.000 1.044 297 N CA -0.724 52.325 53.050 -0.002 0.000 0.881 297 N CB 3.049 41.519 38.487 -0.027 0.000 1.405 297 N HN 1.046 9.360 8.380 0.087 0.118 0.490 298 I N 4.556 125.117 120.570 -0.015 0.000 2.377 298 I HA 0.373 4.716 4.170 0.034 -0.153 0.293 298 I C -1.605 174.485 176.117 -0.045 0.000 0.987 298 I CA -1.252 60.057 61.300 0.016 0.000 1.185 298 I CB 1.927 39.995 38.000 0.113 0.000 1.341 298 I HN 1.122 9.184 8.210 -0.096 0.090 0.455 299 Q N 5.478 125.268 119.800 -0.015 0.000 2.266 299 Q HA 0.664 5.074 4.340 -0.043 -0.096 0.261 299 Q C -1.696 174.306 176.000 0.003 0.000 0.985 299 Q CA -1.934 53.858 55.803 -0.018 0.000 0.873 299 Q CB 3.333 32.069 28.738 -0.003 0.000 1.306 299 Q HN 0.123 8.396 8.270 0.006 0.000 0.447 300 I N -0.689 119.889 120.570 0.014 0.000 2.466 300 I HA 0.652 5.052 4.170 0.038 -0.207 0.289 300 I C -2.741 173.406 176.117 0.049 0.000 1.026 300 I CA -2.311 59.014 61.300 0.043 0.000 1.078 300 I CB 3.439 41.483 38.000 0.074 0.000 1.249 300 I HN 1.021 9.124 8.210 0.006 0.110 0.429 301 R N 7.630 128.159 120.500 0.049 0.000 2.711 301 R HA 0.536 5.017 4.340 0.043 -0.115 0.284 301 R C -2.435 173.898 176.300 0.055 0.000 0.968 301 R CA -2.097 54.030 56.100 0.045 0.000 0.924 301 R CB 4.491 34.811 30.300 0.033 0.000 1.162 301 R HN -0.036 8.262 8.270 0.047 0.000 0.465 302 L N 1.211 122.464 121.223 0.050 0.000 2.325 302 L HA 0.215 4.594 4.340 0.064 0.000 0.279 302 L C 0.081 176.975 176.870 0.040 0.000 1.054 302 L CA -0.959 53.912 54.840 0.051 0.000 0.804 302 L CB 2.860 44.947 42.059 0.046 0.000 1.200 302 L HN 1.038 9.141 8.230 0.043 0.152 0.436 303 A N 6.889 129.733 122.820 0.040 0.000 2.216 303 A HA -0.236 4.101 4.320 0.028 0.000 0.214 303 A C 0.229 177.828 177.584 0.025 0.000 1.160 303 A CA 2.532 54.588 52.037 0.031 0.000 0.725 303 A CB -0.327 18.693 19.000 0.033 0.000 0.784 303 A HN 0.419 8.598 8.150 0.048 0.000 0.472 304 D N -2.998 117.418 120.400 0.026 0.000 2.388 304 D HA 0.044 4.695 4.640 0.018 0.000 0.221 304 D C 0.394 176.705 176.300 0.019 0.000 1.133 304 D CA -0.916 53.096 54.000 0.021 0.000 0.831 304 D CB -0.230 40.582 40.800 0.020 0.000 0.962 304 D HN -0.460 7.849 8.370 0.031 0.079 0.502 305 G N -0.985 107.828 108.800 0.021 0.000 2.207 305 G HA2 -0.294 3.677 3.960 0.018 0.000 0.216 305 G HA3 -0.294 3.675 3.960 0.016 0.000 0.216 305 G C -1.012 173.901 174.900 0.021 0.000 1.053 305 G CA -0.014 45.097 45.100 0.019 0.000 0.764 305 G HN -0.397 7.826 8.290 0.023 0.081 0.495 306 G N -1.538 107.278 108.800 0.027 0.000 2.432 306 G HA2 0.276 4.252 3.960 0.027 0.000 0.331 306 G HA3 0.276 4.257 3.960 0.034 0.000 0.331 306 G C -2.707 172.214 174.900 0.035 0.000 1.170 306 G CA -1.174 43.944 45.100 0.031 0.000 0.943 306 G HN -0.608 7.592 8.290 0.029 0.108 0.483 307 R N 1.731 122.253 120.500 0.036 0.000 2.626 307 R HA 0.714 5.220 4.340 0.039 -0.143 0.274 307 R C -1.834 174.492 176.300 0.043 0.000 1.031 307 R CA -0.348 55.774 56.100 0.037 0.000 0.898 307 R CB 3.298 33.615 30.300 0.027 0.000 1.222 307 R HN 0.150 8.440 8.270 0.035 0.000 0.455 308 L N 6.026 127.277 121.223 0.046 0.000 2.466 308 L HA 0.461 4.838 4.340 0.061 0.000 0.258 308 L C -2.499 174.383 176.870 0.021 0.000 0.973 308 L CA -0.225 54.649 54.840 0.056 0.000 0.826 308 L CB 4.746 46.859 42.059 0.091 0.000 1.372 308 L HN 0.942 9.095 8.230 0.040 0.101 0.409 309 V N 3.194 123.115 119.914 0.011 0.000 2.459 309 V HA 0.214 4.300 4.120 -0.057 0.000 0.295 309 V C -1.384 174.614 176.094 -0.159 0.000 1.029 309 V CA -0.603 61.666 62.300 -0.052 0.000 0.874 309 V CB 1.534 33.340 31.823 -0.027 0.000 0.985 309 V HN 0.115 8.334 8.190 0.048 0.000 0.438 310 Q N 6.479 126.105 119.800 -0.291 0.000 2.327 310 Q HA 0.250 4.102 4.340 -0.813 0.000 0.270 310 Q C -1.744 173.858 176.000 -0.663 0.000 1.022 310 Q CA -1.130 54.274 55.803 -0.664 0.000 0.773 310 Q CB 3.385 31.704 28.738 -0.698 0.000 1.251 310 Q HN 0.963 9.013 8.270 -0.206 0.097 0.457 311 K N 4.826 124.819 120.400 -0.678 0.000 2.213 311 K HA 0.145 4.371 4.320 -0.299 -0.085 0.270 311 K C -1.335 174.891 176.600 -0.624 0.000 1.002 311 K CA -0.071 55.941 56.287 -0.457 0.000 0.868 311 K CB 1.144 33.500 32.500 -0.240 0.000 1.093 311 K HN 0.128 7.999 8.250 -0.632 0.000 0.454 312 F N 3.531 123.434 119.950 -0.078 0.000 2.598 312 F HA 0.222 4.533 4.527 -0.360 0.000 0.327 312 F C -1.835 173.981 175.800 0.027 0.000 1.057 312 F CA -2.194 55.744 58.000 -0.104 0.000 0.957 312 F CB 4.109 43.201 39.000 0.154 0.000 1.278 312 F HN 1.074 9.255 8.300 -0.010 0.113 0.484 313 N N -0.952 117.964 118.700 0.360 0.000 2.456 313 N HA 0.274 4.969 4.740 -0.076 0.000 0.296 313 N C 0.931 176.625 175.510 0.307 0.000 1.102 313 N CA -1.251 51.897 53.050 0.164 0.000 0.924 313 N CB 1.231 39.779 38.487 0.103 0.000 1.186 313 N HN 0.248 8.824 8.380 0.326 0.000 0.492 314 H N 1.239 120.394 119.070 0.141 0.000 2.489 314 H HA -0.311 4.275 4.556 0.050 0.000 0.293 314 H C 0.870 176.220 175.328 0.037 0.000 1.066 314 H CA 3.166 59.254 56.048 0.066 0.000 1.305 314 H CB 0.010 29.794 29.762 0.035 0.000 1.386 314 H HN 0.587 8.597 8.280 -0.450 0.000 0.551 315 S N -3.128 112.673 115.700 0.169 0.000 2.577 315 S HA 0.049 4.561 4.470 0.070 0.000 0.219 315 S C -0.024 174.639 174.600 0.105 0.000 0.962 315 S CA 0.277 58.537 58.200 0.100 0.000 0.921 315 S CB -0.356 62.892 63.200 0.081 0.000 0.789 315 S HN 0.189 8.551 8.310 0.150 0.038 0.497 316 H N 2.471 121.566 119.070 0.042 0.000 2.630 316 H HA 0.191 4.759 4.556 0.020 0.000 0.343 316 H C -1.821 173.486 175.328 -0.034 0.000 1.232 316 H CA -0.770 55.290 56.048 0.019 0.000 1.294 316 H CB 2.899 32.698 29.762 0.062 0.000 1.746 316 H HN -0.245 7.973 8.280 0.218 0.192 0.593 317 R N -1.180 119.031 120.500 -0.483 0.000 2.393 317 R HA 0.184 4.312 4.340 -0.533 -0.108 0.310 317 R C 0.515 176.431 176.300 -0.641 0.000 0.968 317 R CA -1.856 53.929 56.100 -0.525 0.000 0.867 317 R CB 1.896 32.095 30.300 -0.168 0.000 1.124 317 R HN 0.226 8.525 8.270 0.048 0.000 0.450 318 I N 3.788 123.989 120.570 -0.614 0.000 2.479 318 I HA -0.410 3.339 4.170 -0.701 0.000 0.258 318 I C 1.412 177.408 176.117 -0.202 0.000 1.165 318 I CA 2.065 63.087 61.300 -0.464 0.000 1.422 318 I CB -1.270 36.535 38.000 -0.326 0.000 1.087 318 I HN 0.781 9.141 8.210 -0.540 -0.474 0.441 319 S N 0.192 115.821 115.700 -0.118 0.000 2.420 319 S HA -0.347 4.120 4.470 -0.005 0.000 0.237 319 S C 2.359 176.995 174.600 0.059 0.000 1.023 319 S CA 3.380 61.572 58.200 -0.014 0.000 0.991 319 S CB -0.760 62.434 63.200 -0.010 0.000 0.792 319 S HN -0.091 8.072 8.310 -0.161 0.050 0.488 320 D N 2.331 122.797 120.400 0.110 0.000 2.221 320 D HA -0.289 4.460 4.640 0.182 0.000 0.204 320 D C 1.681 178.140 176.300 0.266 0.000 0.982 320 D CA 3.730 57.854 54.000 0.206 0.000 0.857 320 D CB -0.015 40.957 40.800 0.286 0.000 0.934 320 D HN 0.325 8.603 8.370 0.097 0.150 0.475 321 I N 0.626 121.307 120.570 0.186 0.000 2.264 321 I HA -0.500 4.020 4.170 0.583 0.000 0.248 321 I C 0.979 177.278 176.117 0.304 0.000 1.111 321 I CA 2.935 64.438 61.300 0.338 0.000 1.382 321 I CB -0.038 38.063 38.000 0.169 0.000 1.060 321 I HN 0.402 8.452 8.210 0.002 0.161 0.418 322 R N -0.771 119.849 120.500 0.200 0.000 2.094 322 R HA -0.344 4.098 4.340 0.170 0.000 0.239 322 R C 2.297 178.701 176.300 0.175 0.000 1.137 322 R CA 4.210 60.410 56.100 0.167 0.000 0.943 322 R CB -0.579 29.788 30.300 0.112 0.000 0.850 322 R HN -0.285 7.953 8.270 0.148 0.121 0.433 323 L N -3.596 117.731 121.223 0.173 0.000 2.046 323 L HA -0.266 4.130 4.340 0.094 0.000 0.208 323 L C 2.104 179.078 176.870 0.173 0.000 1.077 323 L CA 2.811 57.733 54.840 0.137 0.000 0.747 323 L CB -0.814 41.314 42.059 0.115 0.000 0.896 323 L HN -0.831 7.502 8.230 0.171 0.000 0.432 324 F N 1.015 121.028 119.950 0.104 0.000 2.069 324 F HA -0.461 4.101 4.527 0.059 0.000 0.298 324 F C 1.622 177.468 175.800 0.077 0.000 1.113 324 F CA 3.770 61.825 58.000 0.092 0.000 1.214 324 F CB 0.132 39.221 39.000 0.150 0.000 0.978 324 F HN -0.560 7.991 8.300 0.419 0.000 0.474 325 I N -2.199 118.683 120.570 0.520 0.000 2.163 325 I HA -0.409 4.005 4.170 0.407 0.000 0.243 325 I C 1.604 177.806 176.117 0.142 0.000 1.085 325 I CA 2.661 64.158 61.300 0.328 0.000 1.347 325 I CB -0.474 37.675 38.000 0.249 0.000 1.044 325 I HN 0.322 8.721 8.210 0.508 0.117 0.408 326 V N -2.096 117.879 119.914 0.103 0.000 2.380 326 V HA -0.389 3.743 4.120 0.021 0.000 0.251 326 V C 2.186 178.280 176.094 0.000 0.000 1.063 326 V CA 3.094 65.416 62.300 0.037 0.000 1.055 326 V CB -0.379 31.467 31.823 0.039 0.000 0.657 326 V HN -0.051 8.222 8.190 0.139 0.000 0.455 327 D N 1.133 121.515 120.400 -0.030 0.000 2.084 327 D HA -0.189 4.405 4.640 -0.077 0.000 0.194 327 D C 1.004 177.250 176.300 -0.089 0.000 0.990 327 D CA 3.002 56.942 54.000 -0.100 0.000 0.826 327 D CB 0.331 40.995 40.800 -0.227 0.000 0.971 327 D HN -0.095 8.164 8.370 -0.007 0.107 0.453 328 A N -1.745 121.032 122.820 -0.072 0.000 3.264 328 A HA 0.261 4.558 4.320 -0.038 0.000 0.299 328 A C -1.021 176.577 177.584 0.024 0.000 1.272 328 A CA -0.727 51.297 52.037 -0.021 0.000 1.030 328 A CB -0.494 18.508 19.000 0.002 0.000 1.102 328 A HN -0.531 7.582 8.150 -0.063 0.000 0.615 329 R N 1.037 121.538 120.500 0.003 0.000 2.865 329 R HA 0.376 4.712 4.340 -0.007 0.000 0.370 329 R C -1.798 174.490 176.300 -0.021 0.000 1.168 329 R CA -2.910 53.185 56.100 -0.009 0.000 1.058 329 R CB -1.321 28.972 30.300 -0.012 0.000 1.419 329 R HN -0.615 7.583 8.270 -0.011 0.066 0.580 330 P HA -0.055 4.355 4.420 -0.018 0.000 0.217 330 P C 0.067 177.357 177.300 -0.017 0.000 1.154 330 P CA 1.656 64.746 63.100 -0.016 0.000 0.841 330 P CB -0.229 31.463 31.700 -0.012 0.000 0.788 331 A N -2.267 120.545 122.820 -0.014 0.000 1.956 331 A HA -0.047 4.265 4.320 -0.013 0.000 0.212 331 A C 1.473 179.039 177.584 -0.029 0.000 1.188 331 A CA 1.173 53.202 52.037 -0.014 0.000 0.675 331 A CB -0.293 18.706 19.000 -0.003 0.000 0.845 331 A HN 0.021 8.167 8.150 -0.008 0.000 0.455 332 M N -1.215 118.359 119.600 -0.043 0.000 2.530 332 M HA -0.330 4.096 4.480 -0.089 0.000 0.261 332 M C 1.164 177.400 176.300 -0.107 0.000 1.067 332 M CA 1.736 56.978 55.300 -0.096 0.000 1.071 332 M CB -0.211 32.308 32.600 -0.135 0.000 1.405 332 M HN -0.059 8.213 8.290 -0.030 0.000 0.478 333 A N -1.003 121.775 122.820 -0.070 0.000 1.968 333 A HA -0.385 3.901 4.320 -0.058 0.000 0.227 333 A C -0.300 177.245 177.584 -0.067 0.000 1.381 333 A CA 2.583 54.584 52.037 -0.059 0.000 0.697 333 A CB -0.469 18.509 19.000 -0.036 0.000 0.836 333 A HN -0.163 7.885 8.150 -0.052 0.071 0.497 334 A N -5.319 117.465 122.820 -0.060 0.000 3.365 334 A HA 0.177 4.462 4.320 -0.059 0.000 0.258 334 A C -1.858 175.698 177.584 -0.046 0.000 0.964 334 A CA -0.587 51.419 52.037 -0.051 0.000 0.988 334 A CB 0.375 19.358 19.000 -0.028 0.000 1.193 334 A HN -0.472 7.636 8.150 -0.053 0.010 0.508 335 T N 1.134 115.641 114.554 -0.078 0.000 2.807 335 T HA 0.201 4.545 4.350 -0.011 0.000 0.279 335 T C -0.940 173.748 174.700 -0.020 0.000 0.993 335 T CA -0.630 61.445 62.100 -0.041 0.000 0.970 335 T CB 1.986 70.827 68.868 -0.045 0.000 0.950 335 T HN -0.171 7.990 8.240 -0.130 0.000 0.441 336 S N 8.540 124.272 115.700 0.053 0.000 2.443 336 S HA 0.068 4.624 4.470 0.142 0.000 0.284 336 S C -1.438 173.316 174.600 0.257 0.000 1.206 336 S CA 0.354 58.633 58.200 0.132 0.000 1.074 336 S CB 0.313 63.569 63.200 0.093 0.000 0.963 336 S HN 0.333 8.669 8.310 0.043 0.000 0.501 337 F N 4.841 124.804 119.950 0.021 0.000 2.631 337 F HA 0.455 4.994 4.527 0.021 0.000 0.328 337 F C -2.409 173.404 175.800 0.021 0.000 1.067 337 F CA -3.262 54.752 58.000 0.023 0.000 0.969 337 F CB 2.564 41.581 39.000 0.029 0.000 1.332 337 F HN -0.496 8.235 8.300 0.717 0.000 0.490 338 V N -5.152 114.563 119.914 -0.333 0.000 3.120 338 V HA 0.510 4.285 4.120 -0.576 0.000 0.303 338 V C -2.833 173.015 176.094 -0.410 0.000 1.238 338 V CA -1.736 60.304 62.300 -0.432 0.000 1.008 338 V CB 3.759 35.491 31.823 -0.152 0.000 1.064 338 V HN 0.399 8.495 8.190 -0.158 0.000 0.434 339 L N 3.781 124.793 121.223 -0.352 0.000 2.362 339 L HA 0.531 4.766 4.340 -0.175 0.000 0.275 339 L C -2.625 174.174 176.870 -0.119 0.000 0.998 339 L CA -0.757 53.955 54.840 -0.214 0.000 0.820 339 L CB 3.076 45.001 42.059 -0.225 0.000 1.270 339 L HN 0.177 8.202 8.230 -0.342 0.000 0.415 340 M N 6.618 126.177 119.600 -0.069 0.000 2.569 340 M HA 0.487 4.942 4.480 -0.042 0.000 0.279 340 M C -2.467 173.829 176.300 -0.007 0.000 1.253 340 M CA -0.459 54.819 55.300 -0.038 0.000 0.867 340 M CB 4.326 36.904 32.600 -0.036 0.000 1.727 340 M HN 0.727 8.981 8.290 -0.060 0.000 0.467 341 T N 0.640 115.199 114.554 0.009 0.000 2.928 341 T HA 0.365 4.745 4.350 0.050 0.000 0.284 341 T C 0.499 175.235 174.700 0.060 0.000 1.008 341 T CA -1.956 60.170 62.100 0.044 0.000 1.057 341 T CB 2.006 70.902 68.868 0.046 0.000 1.018 341 T HN 0.164 8.405 8.240 0.001 0.000 0.493 342 T N 5.109 119.723 114.554 0.100 0.000 3.004 342 T HA 0.093 4.458 4.350 0.026 0.000 0.243 342 T C 0.983 175.728 174.700 0.075 0.000 1.020 342 T CA 1.417 63.556 62.100 0.065 0.000 1.145 342 T CB -0.281 68.619 68.868 0.053 0.000 0.876 342 T HN 0.557 8.879 8.240 0.136 0.000 0.449 343 F N 3.131 123.074 119.950 -0.010 0.000 2.024 343 F HA -0.231 4.291 4.527 -0.009 0.000 0.296 343 F C -0.270 175.523 175.800 -0.013 0.000 1.137 343 F CA 3.190 61.183 58.000 -0.011 0.000 1.200 343 F CB -2.083 36.910 39.000 -0.011 0.000 0.954 343 F HN 0.189 8.764 8.300 0.459 0.000 0.497 344 P HA -0.125 4.347 4.420 0.086 0.000 0.236 344 P C -1.150 176.177 177.300 0.045 0.000 1.177 344 P CA 0.308 63.465 63.100 0.095 0.000 0.773 344 P CB 0.165 31.910 31.700 0.074 0.000 0.878 345 N N -3.973 114.753 118.700 0.043 0.000 2.727 345 N HA -0.415 4.471 4.740 0.012 -0.139 0.251 345 N C -1.939 173.576 175.510 0.008 0.000 1.040 345 N CA 1.004 54.062 53.050 0.014 0.000 0.712 345 N CB -1.163 37.322 38.487 -0.003 0.000 0.912 345 N HN -0.005 8.257 8.380 0.072 0.161 0.545 346 K N -1.443 118.964 120.400 0.010 0.000 2.385 346 K HA 0.233 4.550 4.320 -0.005 0.000 0.248 346 K C -1.934 174.660 176.600 -0.011 0.000 0.955 346 K CA -1.420 54.866 56.287 -0.002 0.000 0.816 346 K CB 3.499 35.999 32.500 -0.000 0.000 1.250 346 K HN -0.833 7.430 8.250 0.021 0.000 0.434 347 E N 3.907 124.095 120.200 -0.020 0.000 2.290 347 E HA -0.118 4.211 4.350 -0.036 0.000 0.277 347 E C 0.111 176.688 176.600 -0.038 0.000 1.035 347 E CA -0.464 55.916 56.400 -0.032 0.000 0.873 347 E CB 0.651 30.332 29.700 -0.032 0.000 1.029 347 E HN 0.278 8.627 8.360 -0.018 0.000 0.419 348 L N 5.550 126.743 121.223 -0.049 0.000 2.587 348 L HA -0.271 4.041 4.340 -0.047 0.000 0.315 348 L C -1.267 175.570 176.870 -0.055 0.000 1.288 348 L CA 1.638 56.445 54.840 -0.055 0.000 0.849 348 L CB 0.568 42.582 42.059 -0.075 0.000 1.080 348 L HN -0.082 8.115 8.230 -0.055 0.000 0.541 349 A N 3.625 126.409 122.820 -0.061 0.000 2.538 349 A HA 0.125 4.412 4.320 -0.055 0.000 0.293 349 A C -2.498 175.042 177.584 -0.073 0.000 1.065 349 A CA -0.431 51.571 52.037 -0.058 0.000 0.936 349 A CB 1.371 20.343 19.000 -0.046 0.000 1.481 349 A HN 0.068 8.178 8.150 -0.066 0.000 0.394 350 D N 1.008 121.358 120.400 -0.083 0.000 2.577 350 D HA 0.173 4.744 4.640 -0.114 0.000 0.248 350 D C 0.269 176.519 176.300 -0.084 0.000 1.181 350 D CA -0.849 53.087 54.000 -0.107 0.000 1.083 350 D CB 1.539 42.252 40.800 -0.145 0.000 1.198 350 D HN 0.045 8.370 8.370 -0.075 0.000 0.626 351 E N -0.609 119.536 120.200 -0.091 0.000 3.182 351 E HA 0.017 4.336 4.350 -0.052 0.000 0.283 351 E C -0.877 175.685 176.600 -0.063 0.000 1.167 351 E CA 1.075 57.436 56.400 -0.065 0.000 2.016 351 E CB 1.305 30.970 29.700 -0.060 0.000 2.094 351 E HN 0.298 8.586 8.360 -0.119 0.000 1.000 352 N N -3.448 115.208 118.700 -0.074 0.000 2.450 352 N HA -0.031 4.671 4.740 -0.062 0.000 0.332 352 N C -1.733 173.741 175.510 -0.060 0.000 0.928 352 N CA 0.750 53.764 53.050 -0.059 0.000 1.332 352 N CB 0.656 39.123 38.487 -0.034 0.000 2.342 352 N HN 0.191 8.519 8.380 -0.086 0.000 1.119 353 Q N -1.561 118.202 119.800 -0.061 0.000 2.897 353 Q HA 0.027 4.348 4.340 -0.031 0.000 0.201 353 Q C -0.891 175.064 176.000 -0.075 0.000 1.137 353 Q CA 0.023 55.797 55.803 -0.049 0.000 0.620 353 Q CB 1.418 30.135 28.738 -0.035 0.000 4.785 353 Q HN -0.371 7.862 8.270 -0.062 0.000 0.362 354 T N -5.038 109.485 114.554 -0.050 0.000 2.716 354 T HA -0.284 4.223 4.350 -0.031 -0.176 0.335 354 T C 0.579 175.207 174.700 -0.120 0.000 1.081 354 T CA 1.252 63.321 62.100 -0.051 0.000 1.073 354 T CB 0.252 69.115 68.868 -0.009 0.000 0.993 354 T HN -0.086 8.135 8.240 -0.031 0.000 0.547 355 L N 0.559 121.708 121.223 -0.123 0.000 2.249 355 L HA 0.189 4.338 4.340 -0.275 0.026 0.207 355 L C 1.601 178.418 176.870 -0.087 0.000 1.090 355 L CA 1.404 56.135 54.840 -0.181 0.000 0.802 355 L CB 0.605 42.565 42.059 -0.165 0.000 0.947 355 L HN 0.684 8.807 8.230 -0.038 0.084 0.453 356 K N -1.053 119.327 120.400 -0.033 0.000 2.211 356 K HA -0.300 3.957 4.320 -0.105 0.000 0.203 356 K C 1.911 178.474 176.600 -0.063 0.000 1.050 356 K CA 3.061 59.309 56.287 -0.066 0.000 0.945 356 K CB -0.866 31.606 32.500 -0.046 0.000 0.732 356 K HN 0.615 8.763 8.250 0.021 0.115 0.451 357 E N 0.830 120.998 120.200 -0.053 0.000 2.219 357 E HA -0.267 4.059 4.350 -0.039 0.000 0.198 357 E C 1.212 177.779 176.600 -0.056 0.000 0.998 357 E CA 2.405 58.776 56.400 -0.049 0.000 0.818 357 E CB -0.771 28.899 29.700 -0.049 0.000 0.741 357 E HN -0.445 7.858 8.360 -0.048 0.028 0.477 358 A N -3.036 119.742 122.820 -0.070 0.000 2.178 358 A HA -0.223 4.060 4.320 -0.061 0.000 0.218 358 A C -0.339 177.211 177.584 -0.057 0.000 1.157 358 A CA 0.931 52.927 52.037 -0.067 0.000 0.689 358 A CB 0.178 19.129 19.000 -0.083 0.000 0.787 358 A HN -0.481 7.590 8.150 -0.082 0.030 0.465 359 N N -5.046 113.619 118.700 -0.060 0.000 2.936 359 N HA -0.346 4.359 4.740 -0.057 0.000 0.236 359 N C -1.175 174.301 175.510 -0.058 0.000 0.930 359 N CA 1.519 54.537 53.050 -0.054 0.000 0.966 359 N CB -1.825 36.638 38.487 -0.041 0.000 1.090 359 N HN 0.355 8.487 8.380 -0.064 0.209 0.592 360 L N -3.175 118.010 121.223 -0.063 0.000 2.857 360 L HA 0.061 4.372 4.340 -0.048 0.000 0.249 360 L C -0.356 176.468 176.870 -0.076 0.000 1.172 360 L CA -1.319 53.487 54.840 -0.057 0.000 0.980 360 L CB 0.467 42.497 42.059 -0.047 0.000 1.299 360 L HN -0.539 7.562 8.230 -0.068 0.089 0.535 361 L N 0.320 121.478 121.223 -0.108 0.000 2.891 361 L HA -0.232 4.034 4.340 -0.123 0.000 0.290 361 L C -0.310 176.463 176.870 -0.161 0.000 1.093 361 L CA 1.157 55.901 54.840 -0.160 0.000 1.108 361 L CB -0.420 41.481 42.059 -0.263 0.000 1.488 361 L HN -0.264 7.837 8.230 -0.106 0.066 0.447 362 N N 5.245 123.878 118.700 -0.111 0.000 2.280 362 N HA -0.087 4.545 4.740 -0.179 0.000 0.192 362 N C 0.121 175.546 175.510 -0.142 0.000 1.109 362 N CA 0.109 53.077 53.050 -0.136 0.000 0.855 362 N CB 0.299 38.745 38.487 -0.069 0.000 0.974 362 N HN 0.299 8.636 8.380 -0.071 0.000 0.482 363 A N -1.854 120.919 122.820 -0.078 0.000 1.467 363 A HA -0.404 3.992 4.320 0.127 0.000 0.224 363 A C -2.115 175.483 177.584 0.024 0.000 0.419 363 A CA 1.972 54.014 52.037 0.009 0.000 1.100 363 A CB -1.230 17.736 19.000 -0.057 0.000 1.463 363 A HN 0.311 8.354 8.150 -0.080 0.060 0.719 364 V N -0.484 119.415 119.914 -0.025 0.000 2.350 364 V HA 0.708 5.060 4.120 0.030 -0.214 0.285 364 V C -1.498 174.619 176.094 0.040 0.000 1.014 364 V CA -1.534 60.775 62.300 0.015 0.000 0.831 364 V CB 1.709 33.539 31.823 0.012 0.000 1.000 364 V HN -0.041 8.008 8.190 -0.092 0.086 0.433 365 I N 8.200 128.800 120.570 0.050 0.000 2.797 365 I HA 0.192 4.399 4.170 0.061 0.000 0.307 365 I C -2.163 173.980 176.117 0.044 0.000 1.033 365 I CA -1.518 59.813 61.300 0.052 0.000 1.071 365 I CB 4.388 42.419 38.000 0.052 0.000 1.255 365 I HN -0.428 7.813 8.210 0.051 0.000 0.445 366 V N 2.546 122.481 119.914 0.035 0.000 2.459 366 V HA 0.314 4.449 4.120 0.024 0.000 0.295 366 V C -2.277 173.817 176.094 0.001 0.000 1.029 366 V CA -1.919 60.395 62.300 0.022 0.000 0.874 366 V CB 2.760 34.599 31.823 0.027 0.000 0.985 366 V HN -0.030 8.181 8.190 0.036 0.000 0.438 367 Q N 7.182 126.982 119.800 -0.000 0.000 2.337 367 Q HA 0.469 4.773 4.340 -0.060 0.000 0.266 367 Q C -2.004 173.995 176.000 -0.001 0.000 1.023 367 Q CA -1.432 54.357 55.803 -0.023 0.000 0.829 367 Q CB 3.779 32.513 28.738 -0.007 0.000 1.306 367 Q HN 0.569 8.845 8.270 0.011 0.000 0.449 368 R N 3.903 124.393 120.500 -0.016 0.000 2.589 368 R HA 0.378 4.739 4.340 0.035 0.000 0.293 368 R C -2.367 173.981 176.300 0.081 0.000 0.963 368 R CA -1.153 54.962 56.100 0.025 0.000 0.905 368 R CB 3.495 33.800 30.300 0.008 0.000 1.144 368 R HN 0.372 8.602 8.270 -0.065 0.000 0.459 369 L N 4.384 125.671 121.223 0.106 0.000 2.343 369 L HA 0.659 5.150 4.340 0.252 0.000 0.278 369 L C -2.257 174.678 176.870 0.109 0.000 0.996 369 L CA -1.035 53.900 54.840 0.160 0.000 0.831 369 L CB 2.296 44.441 42.059 0.144 0.000 1.232 369 L HN -0.030 8.247 8.230 0.078 0.000 0.413 370 T N 0.000 114.624 114.554 0.116 0.000 3.816 370 T HA 0.000 4.386 4.350 0.060 0.000 0.228 370 T CA 0.000 62.145 62.100 0.075 0.000 1.349 370 T CB 0.000 68.906 68.868 0.063 0.000 0.612 370 T HN 0.000 8.337 8.240 0.162 0.000 0.658