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 3eze_1_B DATA FIRST_RESID 301 DATA SEQUENCE MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 301 M HA 0.000 4.535 4.480 0.092 0.000 0.227 301 M C 0.000 176.404 176.300 0.174 0.000 1.140 301 M CA 0.000 55.355 55.300 0.092 0.000 0.988 301 M CB 0.000 32.628 32.600 0.047 0.000 1.302 302 F N 1.210 121.153 119.950 -0.012 0.000 2.641 302 F HA 0.363 4.884 4.527 -0.010 0.000 0.308 302 F C -2.716 173.079 175.800 -0.008 0.000 1.105 302 F CA 0.240 58.232 58.000 -0.013 0.000 0.964 302 F CB 3.853 42.840 39.000 -0.022 0.000 1.294 302 F HN 0.106 8.509 8.300 0.171 0.000 0.442 303 Q N 1.953 121.408 119.800 -0.575 0.000 2.462 303 Q HA 0.730 5.280 4.340 -0.001 -0.211 0.285 303 Q C -2.041 173.790 176.000 -0.283 0.000 1.035 303 Q CA -1.821 53.845 55.803 -0.228 0.000 0.799 303 Q CB 3.802 32.437 28.738 -0.171 0.000 1.452 303 Q HN 0.074 7.470 8.270 -1.457 0.000 0.404 304 Q N -1.092 118.677 119.800 -0.053 0.000 2.391 304 Q HA 0.272 4.573 4.340 -0.065 0.000 0.279 304 Q C -2.439 173.568 176.000 0.012 0.000 1.028 304 Q CA -0.142 55.658 55.803 -0.004 0.000 0.836 304 Q CB 4.587 33.399 28.738 0.123 0.000 1.414 304 Q HN 0.219 8.490 8.270 0.000 0.000 0.397 305 E N 3.692 123.895 120.200 0.004 0.000 2.158 305 E HA 0.761 5.332 4.350 0.011 -0.215 0.271 305 E C -1.062 175.550 176.600 0.020 0.000 0.911 305 E CA -1.382 55.022 56.400 0.008 0.000 0.767 305 E CB 1.926 31.622 29.700 -0.007 0.000 1.120 305 E HN 0.211 8.570 8.360 -0.002 0.000 0.405 306 V N 5.749 125.677 119.914 0.024 0.000 2.525 306 V HA 0.302 4.438 4.120 0.025 0.000 0.299 306 V C -1.580 174.522 176.094 0.013 0.000 1.034 306 V CA -1.930 60.386 62.300 0.027 0.000 0.863 306 V CB 3.272 35.124 31.823 0.048 0.000 0.999 306 V HN 0.053 8.256 8.190 0.022 0.000 0.423 307 T N 11.338 125.898 114.554 0.010 0.000 2.775 307 T HA -0.040 4.310 4.350 -0.001 0.000 0.287 307 T C 0.119 174.821 174.700 0.004 0.000 0.909 307 T CA 0.335 62.438 62.100 0.004 0.000 1.081 307 T CB -0.670 68.200 68.868 0.004 0.000 0.891 307 T HN 0.384 8.632 8.240 0.013 0.000 0.544 308 I N 8.760 129.328 120.570 -0.003 0.000 2.828 308 I HA -0.339 3.832 4.170 0.003 0.000 0.292 308 I C 0.871 176.990 176.117 0.005 0.000 1.206 308 I CA 1.672 62.971 61.300 -0.003 0.000 1.420 308 I CB -0.244 37.745 38.000 -0.019 0.000 1.368 308 I HN -0.350 7.854 8.210 -0.010 0.000 0.556 309 T N 5.535 120.096 114.554 0.013 0.000 3.176 309 T HA 0.029 4.385 4.350 0.010 0.000 0.263 309 T C -0.744 173.969 174.700 0.020 0.000 1.021 309 T CA -1.034 61.075 62.100 0.015 0.000 0.905 309 T CB -0.073 68.805 68.868 0.017 0.000 1.057 309 T HN 0.548 8.799 8.240 0.018 0.000 0.558 310 A N 2.793 125.629 122.820 0.025 0.000 2.444 310 A HA 0.318 4.754 4.320 0.047 -0.088 0.273 310 A C -0.838 176.759 177.584 0.022 0.000 1.136 310 A CA -2.337 49.724 52.037 0.041 0.000 0.799 310 A CB -0.177 18.864 19.000 0.068 0.000 1.081 310 A HN -0.246 7.842 8.150 0.021 0.075 0.509 311 P HA -0.116 4.301 4.420 -0.005 0.000 0.224 311 P C -0.820 176.462 177.300 -0.030 0.000 1.142 311 P CA 1.402 64.498 63.100 -0.007 0.000 0.778 311 P CB 0.007 31.703 31.700 -0.007 0.000 0.764 312 N N -3.477 115.198 118.700 -0.043 0.000 2.197 312 N HA 0.131 4.817 4.740 -0.091 0.000 0.228 312 N C -0.095 175.381 175.510 -0.056 0.000 1.212 312 N CA -0.740 52.247 53.050 -0.106 0.000 0.883 312 N CB 2.210 40.531 38.487 -0.277 0.000 1.107 312 N HN -0.174 8.129 8.380 -0.012 0.069 0.519 313 G N -0.733 108.068 108.800 0.002 0.000 2.828 313 G HA2 -0.398 3.621 3.960 0.013 0.000 0.463 313 G HA3 -0.398 3.568 3.960 0.010 0.000 0.463 313 G C -1.283 173.671 174.900 0.091 0.000 1.394 313 G CA -0.352 44.763 45.100 0.025 0.000 0.862 313 G HN -0.027 8.082 8.290 0.003 0.183 0.540 314 L N 2.556 123.810 121.223 0.051 0.000 2.404 314 L HA 0.085 4.466 4.340 0.068 0.000 0.277 314 L C -0.764 176.161 176.870 0.092 0.000 1.184 314 L CA -0.417 54.448 54.840 0.043 0.000 1.013 314 L CB -0.804 41.212 42.059 -0.071 0.000 1.318 314 L HN -0.360 7.876 8.230 0.011 0.000 0.435 315 H N 3.109 122.165 119.070 -0.024 0.000 2.423 315 H HA 0.265 4.810 4.556 -0.020 0.000 0.309 315 H C 0.865 176.186 175.328 -0.011 0.000 1.584 315 H CA -1.322 54.717 56.048 -0.016 0.000 1.504 315 H CB 0.495 30.252 29.762 -0.009 0.000 1.740 315 H HN -0.445 8.142 8.280 0.511 0.000 0.744 316 T N 0.348 114.885 114.554 -0.029 0.000 2.720 316 T HA -0.360 3.953 4.350 -0.061 0.000 0.268 316 T C 1.843 176.413 174.700 -0.216 0.000 1.037 316 T CA 4.577 66.621 62.100 -0.094 0.000 1.144 316 T CB -0.714 68.139 68.868 -0.026 0.000 0.864 316 T HN 0.337 8.654 8.240 0.129 0.000 0.444 317 R N 1.237 121.465 120.500 -0.452 0.000 2.103 317 R HA -0.202 4.017 4.340 -0.200 0.000 0.234 317 R C -0.888 175.258 176.300 -0.258 0.000 1.132 317 R CA 4.379 60.253 56.100 -0.376 0.000 0.925 317 R CB -2.172 27.828 30.300 -0.500 0.000 0.842 317 R HN -0.529 7.346 8.270 -0.658 0.000 0.430 318 P HA -0.182 4.218 4.420 -0.033 0.000 0.217 318 P C 1.287 178.588 177.300 0.002 0.000 1.150 318 P CA 2.407 65.455 63.100 -0.086 0.000 0.832 318 P CB -0.611 31.050 31.700 -0.065 0.000 0.787 319 A N -1.262 121.530 122.820 -0.046 0.000 1.865 319 A HA -0.330 4.037 4.320 0.078 0.000 0.217 319 A C 1.858 179.483 177.584 0.067 0.000 1.191 319 A CA 3.207 55.261 52.037 0.028 0.000 0.623 319 A CB -0.979 18.006 19.000 -0.025 0.000 0.826 319 A HN -0.008 8.058 8.150 -0.123 0.010 0.444 320 A N -2.033 120.784 122.820 -0.006 0.000 1.917 320 A HA -0.416 3.895 4.320 -0.015 0.000 0.219 320 A C 2.270 179.860 177.584 0.011 0.000 1.182 320 A CA 3.165 55.195 52.037 -0.012 0.000 0.633 320 A CB -0.923 18.053 19.000 -0.040 0.000 0.819 320 A HN 0.405 8.525 8.150 -0.050 0.000 0.448 321 Q N -1.014 118.799 119.800 0.022 0.000 2.083 321 Q HA -0.277 4.063 4.340 0.000 0.000 0.198 321 Q C 2.144 178.185 176.000 0.068 0.000 0.969 321 Q CA 2.703 58.524 55.803 0.030 0.000 0.838 321 Q CB 0.129 28.885 28.738 0.030 0.000 0.900 321 Q HN -0.591 7.680 8.270 0.006 0.003 0.436 322 F N 1.517 121.454 119.950 -0.020 0.000 2.075 322 F HA -0.388 4.151 4.527 0.021 0.000 0.297 322 F C 1.513 177.317 175.800 0.006 0.000 1.113 322 F CA 3.911 61.913 58.000 0.003 0.000 1.218 322 F CB 0.305 39.305 39.000 -0.000 0.000 0.984 322 F HN 0.563 8.807 8.300 0.235 0.196 0.472 323 V N -1.019 118.971 119.914 0.128 0.000 2.626 323 V HA -0.426 3.799 4.120 -0.020 -0.118 0.252 323 V C 2.101 178.148 176.094 -0.080 0.000 1.067 323 V CA 2.730 65.037 62.300 0.012 0.000 1.081 323 V CB -1.111 30.744 31.823 0.052 0.000 0.686 323 V HN 0.626 8.850 8.190 0.236 0.108 0.468 324 K N 0.432 120.791 120.400 -0.068 0.000 2.026 324 K HA -0.406 3.863 4.320 -0.084 0.000 0.208 324 K C 2.171 178.690 176.600 -0.135 0.000 1.048 324 K CA 3.735 59.969 56.287 -0.088 0.000 0.929 324 K CB -0.241 32.219 32.500 -0.065 0.000 0.713 324 K HN -0.560 7.558 8.250 -0.030 0.114 0.439 325 E N -1.724 118.383 120.200 -0.155 0.000 2.051 325 E HA -0.269 3.983 4.350 -0.165 0.000 0.192 325 E C 2.637 179.157 176.600 -0.133 0.000 0.991 325 E CA 2.706 59.013 56.400 -0.155 0.000 0.799 325 E CB -0.221 29.400 29.700 -0.132 0.000 0.748 325 E HN -0.665 7.604 8.360 -0.152 0.000 0.449 326 A N 0.457 123.172 122.820 -0.175 0.000 1.858 326 A HA -0.380 4.023 4.320 0.139 0.000 0.216 326 A C 1.966 179.536 177.584 -0.024 0.000 1.190 326 A CA 3.338 55.348 52.037 -0.046 0.000 0.617 326 A CB -0.637 18.273 19.000 -0.150 0.000 0.827 326 A HN -0.409 7.545 8.150 -0.326 0.000 0.443 327 K N -3.747 116.606 120.400 -0.077 0.000 2.442 327 K HA -0.261 4.037 4.320 -0.035 0.000 0.200 327 K C 1.433 177.948 176.600 -0.141 0.000 1.045 327 K CA 2.083 58.326 56.287 -0.074 0.000 0.937 327 K CB -0.260 32.197 32.500 -0.071 0.000 0.757 327 K HN -0.127 8.066 8.250 -0.095 0.000 0.474 328 G N -3.089 105.555 108.800 -0.260 0.000 2.511 328 G HA2 -0.060 3.692 3.960 -0.347 0.000 0.217 328 G HA3 -0.060 3.499 3.960 -0.669 0.000 0.217 328 G C -0.095 174.428 174.900 -0.629 0.000 1.133 328 G CA 0.252 45.059 45.100 -0.489 0.000 0.792 328 G HN -0.592 7.354 8.290 -0.233 0.205 0.539 329 F N -0.855 119.040 119.950 -0.091 0.000 2.450 329 F HA 0.145 4.628 4.527 -0.073 0.000 0.332 329 F C -0.426 175.344 175.800 -0.050 0.000 1.093 329 F CA -0.809 57.146 58.000 -0.074 0.000 1.003 329 F CB 1.429 40.381 39.000 -0.080 0.000 1.151 329 F HN -0.332 7.730 8.300 -0.123 0.165 0.474 330 T N 1.759 116.401 114.554 0.147 0.000 3.065 330 T HA 0.015 4.397 4.350 0.053 0.000 0.252 330 T C 0.245 174.992 174.700 0.078 0.000 1.099 330 T CA 0.611 62.756 62.100 0.076 0.000 1.063 330 T CB 0.201 69.096 68.868 0.046 0.000 0.948 330 T HN 0.680 9.023 8.240 0.172 0.000 0.506 331 S N 0.604 116.364 115.700 0.099 0.000 2.573 331 S HA -0.197 4.299 4.470 0.043 0.000 0.277 331 S C -0.280 174.351 174.600 0.051 0.000 1.346 331 S CA 0.148 58.381 58.200 0.055 0.000 1.034 331 S CB 0.948 64.161 63.200 0.022 0.000 0.879 331 S HN -0.688 7.665 8.310 0.154 0.049 0.528 332 E N 2.064 122.288 120.200 0.039 0.000 2.376 332 E HA -0.053 4.325 4.350 0.046 0.000 0.266 332 E C -1.355 175.271 176.600 0.044 0.000 1.009 332 E CA 0.628 57.053 56.400 0.042 0.000 0.902 332 E CB 0.868 30.590 29.700 0.037 0.000 0.972 332 E HN -0.243 8.137 8.360 0.033 0.000 0.439 333 I N 4.386 124.989 120.570 0.054 0.000 2.533 333 I HA 0.323 4.647 4.170 0.057 -0.120 0.290 333 I C -0.841 175.324 176.117 0.080 0.000 1.056 333 I CA -0.950 60.388 61.300 0.063 0.000 1.057 333 I CB 3.449 41.486 38.000 0.062 0.000 1.240 333 I HN 0.105 8.349 8.210 0.057 0.000 0.423 334 T N 8.219 122.823 114.554 0.084 0.000 2.893 334 T HA 0.548 5.073 4.350 0.091 -0.121 0.291 334 T C -1.571 173.189 174.700 0.100 0.000 1.028 334 T CA -1.087 61.064 62.100 0.085 0.000 0.995 334 T CB 2.954 71.857 68.868 0.059 0.000 1.051 334 T HN 1.006 9.185 8.240 0.079 0.108 0.470 335 V N 6.293 126.265 119.914 0.097 0.000 2.378 335 V HA 0.488 4.819 4.120 0.091 -0.157 0.288 335 V C -1.181 174.937 176.094 0.040 0.000 1.016 335 V CA -1.019 61.330 62.300 0.082 0.000 0.840 335 V CB 1.515 33.387 31.823 0.082 0.000 0.994 335 V HN 0.572 8.814 8.190 0.088 0.000 0.431 336 T N 10.969 125.539 114.554 0.028 0.000 2.767 336 T HA 0.315 4.674 4.350 0.015 0.000 0.284 336 T C -1.862 172.839 174.700 0.001 0.000 0.973 336 T CA 0.256 62.364 62.100 0.013 0.000 0.996 336 T CB 1.018 69.892 68.868 0.010 0.000 0.927 336 T HN 1.024 9.284 8.240 0.032 0.000 0.456 337 S N 5.592 121.290 115.700 -0.003 0.000 2.672 337 S HA 0.311 4.774 4.470 -0.012 0.000 0.291 337 S C -0.997 173.599 174.600 -0.007 0.000 1.145 337 S CA -1.247 56.946 58.200 -0.010 0.000 1.013 337 S CB 1.491 64.679 63.200 -0.020 0.000 1.017 337 S HN 0.906 9.098 8.310 0.001 0.119 0.487 338 N N 9.332 128.027 118.700 -0.007 0.000 2.629 338 N HA -0.319 4.418 4.740 -0.006 0.000 0.278 338 N C 0.145 175.654 175.510 -0.003 0.000 1.102 338 N CA 0.760 53.807 53.050 -0.005 0.000 0.759 338 N CB -0.908 37.575 38.487 -0.006 0.000 0.911 338 N HN 0.842 9.217 8.380 -0.009 0.000 0.553 339 G N -5.783 103.016 108.800 -0.002 0.000 2.249 339 G HA2 -0.450 3.510 3.960 0.000 0.000 0.269 339 G HA3 -0.450 3.510 3.960 0.000 0.000 0.269 339 G C -0.674 174.228 174.900 0.003 0.000 0.979 339 G CA 0.573 45.673 45.100 0.000 0.000 0.644 339 G HN 0.291 8.579 8.290 -0.003 0.000 0.546 340 K N 2.566 122.968 120.400 0.003 0.000 2.265 340 K HA 0.245 4.570 4.320 0.009 0.000 0.267 340 K C -1.534 175.071 176.600 0.009 0.000 0.994 340 K CA -0.956 55.335 56.287 0.007 0.000 0.860 340 K CB 1.783 34.286 32.500 0.005 0.000 1.099 340 K HN -0.010 7.986 8.250 0.001 0.254 0.448 341 S N 4.470 120.179 115.700 0.016 0.000 2.536 341 S HA 0.970 5.644 4.470 0.020 -0.192 0.298 341 S C -1.229 173.390 174.600 0.032 0.000 1.083 341 S CA -1.189 57.025 58.200 0.023 0.000 0.995 341 S CB 3.201 66.415 63.200 0.024 0.000 1.058 341 S HN 0.423 8.743 8.310 0.017 0.000 0.488 342 A N 3.439 126.284 122.820 0.042 0.000 2.569 342 A HA 0.444 4.797 4.320 0.054 0.000 0.290 342 A C -2.162 175.467 177.584 0.076 0.000 1.136 342 A CA -1.107 50.964 52.037 0.056 0.000 0.710 342 A CB 2.948 21.981 19.000 0.054 0.000 1.303 342 A HN 0.487 8.663 8.150 0.043 0.000 0.413 343 S N -0.945 114.805 115.700 0.084 0.000 2.513 343 S HA 0.245 4.771 4.470 0.093 0.000 0.276 343 S C 1.341 176.014 174.600 0.123 0.000 1.254 343 S CA -0.587 57.669 58.200 0.095 0.000 1.053 343 S CB 0.874 64.124 63.200 0.083 0.000 0.958 343 S HN 0.210 8.569 8.310 0.081 0.000 0.491 344 A N 5.494 128.407 122.820 0.155 0.000 2.168 344 A HA -0.193 4.312 4.320 0.309 0.000 0.215 344 A C -0.293 177.364 177.584 0.121 0.000 1.152 344 A CA 2.417 54.588 52.037 0.223 0.000 0.716 344 A CB -0.153 18.994 19.000 0.245 0.000 0.794 344 A HN 0.152 8.387 8.150 0.143 0.000 0.465 345 K N -7.374 113.074 120.400 0.080 0.000 2.500 345 K HA -0.051 4.284 4.320 0.025 0.000 0.206 345 K C -1.234 175.396 176.600 0.050 0.000 1.034 345 K CA -0.791 55.524 56.287 0.046 0.000 1.179 345 K CB -0.591 31.933 32.500 0.039 0.000 0.884 345 K HN -0.052 8.196 8.250 0.086 0.054 0.493 346 S N 0.116 115.854 115.700 0.065 0.000 2.496 346 S HA 0.180 4.685 4.470 0.058 0.000 0.221 346 S C -0.598 174.018 174.600 0.026 0.000 1.260 346 S CA -1.538 56.705 58.200 0.071 0.000 1.181 346 S CB 0.595 63.871 63.200 0.127 0.000 1.136 346 S HN -0.640 7.504 8.310 0.084 0.216 0.467 347 L N 8.399 129.557 121.223 -0.109 0.000 2.083 347 L HA -0.212 4.097 4.340 -0.052 0.000 0.209 347 L C 0.836 177.631 176.870 -0.125 0.000 1.083 347 L CA 2.622 57.368 54.840 -0.156 0.000 0.752 347 L CB 0.041 41.927 42.059 -0.289 0.000 0.899 347 L HN 0.465 8.597 8.230 -0.163 0.000 0.433 348 F N -4.088 115.880 119.950 0.030 0.000 2.069 348 F HA -0.428 4.111 4.527 0.020 0.000 0.298 348 F C 1.345 177.158 175.800 0.022 0.000 1.113 348 F CA 3.136 61.149 58.000 0.022 0.000 1.214 348 F CB -0.878 38.134 39.000 0.019 0.000 0.978 348 F HN -0.040 8.004 8.300 -0.410 0.011 0.474 349 K N -2.237 118.300 120.400 0.230 0.000 2.062 349 K HA -0.248 4.147 4.320 0.126 0.000 0.205 349 K C 2.542 179.193 176.600 0.086 0.000 1.051 349 K CA 2.349 58.716 56.287 0.134 0.000 0.941 349 K CB 0.130 32.697 32.500 0.113 0.000 0.719 349 K HN -0.632 7.772 8.250 0.256 0.000 0.440 350 L N 0.346 121.612 121.223 0.070 0.000 1.978 350 L HA -0.480 3.877 4.340 0.029 0.000 0.218 350 L C 1.937 178.821 176.870 0.023 0.000 1.075 350 L CA 3.624 58.485 54.840 0.034 0.000 0.767 350 L CB -0.520 41.553 42.059 0.022 0.000 0.890 350 L HN 0.040 8.317 8.230 0.080 0.000 0.434 351 Q N -4.200 115.619 119.800 0.033 0.000 2.366 351 Q HA -0.311 4.039 4.340 0.017 0.000 0.214 351 Q C 1.603 177.623 176.000 0.033 0.000 0.994 351 Q CA 2.451 58.274 55.803 0.033 0.000 0.909 351 Q CB -0.535 28.238 28.738 0.058 0.000 0.918 351 Q HN -0.217 8.074 8.270 0.035 0.000 0.436 352 T N -5.806 108.771 114.554 0.038 0.000 3.081 352 T HA -0.063 4.304 4.350 0.029 0.000 0.255 352 T C 0.526 175.235 174.700 0.016 0.000 1.113 352 T CA 0.859 62.977 62.100 0.030 0.000 1.082 352 T CB 0.420 69.311 68.868 0.037 0.000 0.939 352 T HN -0.205 7.860 8.240 0.048 0.204 0.506 353 L N 2.401 123.629 121.223 0.007 0.000 2.260 353 L HA 0.152 4.490 4.340 -0.002 0.000 0.289 353 L C -0.188 176.673 176.870 -0.014 0.000 1.057 353 L CA -0.893 53.943 54.840 -0.007 0.000 0.811 353 L CB 0.105 42.153 42.059 -0.019 0.000 1.184 353 L HN 0.503 8.548 8.230 0.009 0.191 0.429 354 G N 3.881 112.674 108.800 -0.010 0.000 2.588 354 G HA2 0.026 3.981 3.960 -0.008 0.000 0.297 354 G HA3 0.026 3.982 3.960 -0.008 0.000 0.297 354 G C -0.776 174.111 174.900 -0.021 0.000 0.874 354 G CA -0.188 44.905 45.100 -0.011 0.000 1.607 354 G HN 0.399 8.685 8.290 -0.007 0.000 0.486 355 L N 7.543 128.748 121.223 -0.030 0.000 2.314 355 L HA 0.257 4.573 4.340 -0.040 0.000 0.275 355 L C -0.513 176.341 176.870 -0.027 0.000 1.068 355 L CA -1.285 53.529 54.840 -0.042 0.000 0.894 355 L CB -1.250 40.762 42.059 -0.079 0.000 1.275 355 L HN -0.384 7.829 8.230 -0.028 0.000 0.432 356 T N -0.493 114.050 114.554 -0.020 0.000 0.000 356 T HA 0.181 4.526 4.350 -0.009 0.000 0.000 356 T C -0.549 174.144 174.700 -0.012 0.000 0.000 356 T CA -2.954 59.138 62.100 -0.013 0.000 0.000 356 T CB 1.862 70.723 68.868 -0.012 0.000 0.000 356 T HN -0.471 7.757 8.240 -0.020 0.000 0.000 357 Q N 2.715 122.510 119.800 -0.009 0.000 2.286 357 Q HA -0.373 3.966 4.340 -0.003 0.000 0.265 357 Q C 0.392 176.388 176.000 -0.007 0.000 1.080 357 Q CA 1.496 57.295 55.803 -0.006 0.000 0.906 357 Q CB -0.676 28.058 28.738 -0.007 0.000 1.227 357 Q HN 0.289 8.552 8.270 -0.011 0.000 0.409 358 G N 6.956 115.753 108.800 -0.006 0.000 2.148 358 G HA2 -0.313 3.683 3.960 -0.003 0.000 0.203 358 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.203 358 G C -0.735 174.160 174.900 -0.008 0.000 0.993 358 G CA -0.331 44.765 45.100 -0.005 0.000 0.661 358 G HN 0.527 8.721 8.290 -0.006 0.093 0.518 359 T N 4.600 119.147 114.554 -0.012 0.000 2.747 359 T HA 0.101 4.443 4.350 -0.013 0.000 0.301 359 T C -0.596 174.094 174.700 -0.016 0.000 0.952 359 T CA 0.552 62.642 62.100 -0.015 0.000 0.983 359 T CB 0.196 69.051 68.868 -0.021 0.000 0.930 359 T HN -0.556 7.634 8.240 -0.013 0.042 0.494 360 V N 10.321 130.227 119.914 -0.012 0.000 2.439 360 V HA -0.117 4.165 4.120 -0.008 -0.166 0.271 360 V C -0.219 175.867 176.094 -0.012 0.000 1.040 360 V CA 0.534 62.828 62.300 -0.010 0.000 1.002 360 V CB -0.472 31.346 31.823 -0.007 0.000 1.000 360 V HN 0.356 8.539 8.190 -0.010 0.000 0.477 361 V N 4.982 124.889 119.914 -0.013 0.000 3.267 361 V HA 0.636 4.747 4.120 -0.015 0.000 0.317 361 V C -0.935 175.159 176.094 0.000 0.000 1.131 361 V CA -3.028 59.264 62.300 -0.014 0.000 1.031 361 V CB 2.716 34.519 31.823 -0.032 0.000 1.159 361 V HN -0.203 7.980 8.190 -0.011 0.000 0.454 362 T N 1.726 116.284 114.554 0.007 0.000 2.879 362 T HA 0.529 5.092 4.350 0.016 -0.204 0.290 362 T C -1.011 173.714 174.700 0.041 0.000 0.993 362 T CA -0.238 61.871 62.100 0.015 0.000 0.975 362 T CB 2.167 71.033 68.868 -0.003 0.000 0.981 362 T HN -0.076 8.167 8.240 0.005 0.000 0.439 363 I N 8.215 128.825 120.570 0.066 0.000 2.312 363 I HA 0.434 4.822 4.170 0.115 -0.150 0.290 363 I C -1.427 174.740 176.117 0.085 0.000 1.008 363 I CA -0.895 60.469 61.300 0.107 0.000 1.226 363 I CB 0.950 39.047 38.000 0.161 0.000 1.371 363 I HN 0.633 8.880 8.210 0.061 0.000 0.468 364 S N 7.651 123.395 115.700 0.073 0.000 2.502 364 S HA 0.848 5.539 4.470 0.061 -0.184 0.304 364 S C -1.422 173.219 174.600 0.068 0.000 1.097 364 S CA -1.647 56.587 58.200 0.058 0.000 1.045 364 S CB 2.139 65.356 63.200 0.028 0.000 1.019 364 S HN 0.726 9.082 8.310 0.078 0.000 0.481 365 A N 2.592 125.458 122.820 0.077 0.000 2.515 365 A HA 0.721 5.187 4.320 0.049 -0.117 0.298 365 A C -2.717 174.900 177.584 0.055 0.000 1.059 365 A CA -1.100 50.971 52.037 0.055 0.000 0.698 365 A CB 3.985 23.003 19.000 0.030 0.000 1.289 365 A HN 0.337 8.549 8.150 0.103 0.000 0.404 366 E N 0.591 120.814 120.200 0.038 0.000 2.274 366 E HA 0.204 4.915 4.350 0.042 -0.336 0.269 366 E C -1.114 175.500 176.600 0.023 0.000 0.891 366 E CA -1.485 54.936 56.400 0.035 0.000 0.784 366 E CB 3.004 32.725 29.700 0.035 0.000 1.225 366 E HN -0.149 8.231 8.360 0.034 0.000 0.412 367 G N 5.972 114.780 108.800 0.014 0.000 2.367 367 G HA2 0.001 3.971 3.960 0.015 0.000 0.272 367 G HA3 0.001 3.971 3.960 0.017 0.000 0.272 367 G C -1.562 173.339 174.900 0.002 0.000 1.271 367 G CA 0.457 45.564 45.100 0.012 0.000 0.893 367 G HN 0.283 8.943 8.290 0.011 -0.363 0.485 368 E N 0.740 120.946 120.200 0.011 0.000 2.031 368 E HA -0.209 4.144 4.350 0.004 0.000 0.193 368 E C -0.265 176.329 176.600 -0.009 0.000 0.994 368 E CA 2.549 58.955 56.400 0.009 0.000 0.800 368 E CB -0.031 29.686 29.700 0.027 0.000 0.752 368 E HN 0.262 8.633 8.360 0.020 0.000 0.447 369 D N -3.215 117.176 120.400 -0.015 0.000 2.395 369 D HA 0.178 4.762 4.640 -0.093 0.000 0.213 369 D C 1.067 177.219 176.300 -0.247 0.000 1.110 369 D CA 0.442 54.375 54.000 -0.110 0.000 0.835 369 D CB -0.081 40.711 40.800 -0.013 0.000 0.965 369 D HN 0.095 8.474 8.370 0.016 0.000 0.505 370 E N -1.785 118.331 120.200 -0.140 0.000 2.208 370 E HA -0.428 3.844 4.350 -0.130 0.000 0.202 370 E C 1.444 177.939 176.600 -0.175 0.000 1.014 370 E CA 2.822 59.148 56.400 -0.124 0.000 0.819 370 E CB -0.780 28.904 29.700 -0.028 0.000 0.735 370 E HN 0.328 8.473 8.360 -0.075 0.170 0.469 371 Q N -1.079 118.599 119.800 -0.203 0.000 2.083 371 Q HA -0.265 3.859 4.340 -0.359 0.000 0.198 371 Q C 2.399 178.236 176.000 -0.271 0.000 0.969 371 Q CA 2.721 58.358 55.803 -0.277 0.000 0.838 371 Q CB -0.248 28.343 28.738 -0.246 0.000 0.900 371 Q HN 0.154 8.295 8.270 -0.168 0.028 0.436 372 K N -0.221 120.001 120.400 -0.297 0.000 2.025 372 K HA -0.245 4.073 4.320 -0.004 0.000 0.207 372 K C 2.065 178.472 176.600 -0.321 0.000 1.049 372 K CA 3.020 59.167 56.287 -0.234 0.000 0.933 372 K CB -0.143 32.135 32.500 -0.371 0.000 0.714 372 K HN -0.406 7.656 8.250 -0.313 0.000 0.438 373 A N 0.272 122.634 122.820 -0.763 0.000 1.849 373 A HA -0.399 3.569 4.320 -0.586 0.000 0.216 373 A C 1.835 179.337 177.584 -0.136 0.000 1.225 373 A CA 3.362 55.082 52.037 -0.529 0.000 0.653 373 A CB -0.908 17.841 19.000 -0.418 0.000 0.844 373 A HN -0.323 7.253 8.150 -0.957 0.000 0.453 374 V N -1.573 118.297 119.914 -0.073 0.000 2.363 374 V HA -0.587 3.586 4.120 0.087 0.000 0.254 374 V C 2.528 178.643 176.094 0.036 0.000 1.074 374 V CA 4.558 66.891 62.300 0.054 0.000 1.069 374 V CB -0.710 31.224 31.823 0.186 0.000 0.659 374 V HN -0.482 7.645 8.190 -0.104 0.000 0.455 375 E N -0.790 119.384 120.200 -0.042 0.000 2.107 375 E HA -0.336 3.981 4.350 -0.055 0.000 0.191 375 E C 2.703 179.235 176.600 -0.113 0.000 0.982 375 E CA 3.136 59.483 56.400 -0.089 0.000 0.809 375 E CB -0.089 29.508 29.700 -0.172 0.000 0.756 375 E HN -0.687 7.530 8.360 -0.094 0.087 0.459 376 H N 0.364 119.404 119.070 -0.050 0.000 2.355 376 H HA -0.096 4.471 4.556 0.019 0.000 0.303 376 H C 2.390 177.735 175.328 0.028 0.000 1.061 376 H CA 4.204 60.257 56.048 0.008 0.000 1.368 376 H CB 0.305 30.103 29.762 0.060 0.000 1.412 376 H HN 0.427 8.605 8.280 0.158 0.197 0.523 377 L N -1.221 120.085 121.223 0.138 0.000 2.079 377 L HA -0.398 3.995 4.340 0.087 0.000 0.210 377 L C 2.122 179.100 176.870 0.180 0.000 1.081 377 L CA 3.243 58.154 54.840 0.118 0.000 0.752 377 L CB -0.586 41.512 42.059 0.066 0.000 0.896 377 L HN 0.767 8.951 8.230 0.118 0.117 0.433 378 V N -1.716 118.274 119.914 0.127 0.000 2.343 378 V HA -0.523 3.677 4.120 0.134 0.000 0.247 378 V C 1.677 177.820 176.094 0.082 0.000 1.051 378 V CA 4.659 67.025 62.300 0.109 0.000 1.036 378 V CB -0.497 31.377 31.823 0.084 0.000 0.654 378 V HN -0.229 7.906 8.190 0.098 0.114 0.451 379 K N -1.075 119.356 120.400 0.051 0.000 1.991 379 K HA -0.352 3.986 4.320 0.029 0.000 0.207 379 K C 1.946 178.588 176.600 0.070 0.000 1.045 379 K CA 3.375 59.683 56.287 0.035 0.000 0.937 379 K CB -0.263 32.229 32.500 -0.013 0.000 0.720 379 K HN -0.804 7.385 8.250 0.034 0.081 0.438 380 L N -0.650 120.631 121.223 0.097 0.000 2.189 380 L HA -0.314 4.083 4.340 0.094 0.000 0.214 380 L C 1.541 178.503 176.870 0.153 0.000 1.097 380 L CA 3.001 57.913 54.840 0.120 0.000 0.764 380 L CB -0.069 42.070 42.059 0.134 0.000 0.900 380 L HN 0.132 8.420 8.230 0.097 0.000 0.436 381 M N -1.954 117.755 119.600 0.182 0.000 2.236 381 M HA -0.247 4.334 4.480 0.169 0.000 0.266 381 M C 1.689 178.042 176.300 0.088 0.000 1.070 381 M CA 3.063 58.459 55.300 0.160 0.000 1.137 381 M CB 0.076 32.782 32.600 0.176 0.000 1.378 381 M HN 0.005 8.179 8.290 0.176 0.222 0.426 382 A N -2.390 120.476 122.820 0.076 0.000 2.208 382 A HA -0.004 4.342 4.320 0.042 0.000 0.209 382 A C 0.805 178.416 177.584 0.045 0.000 1.161 382 A CA 1.685 53.752 52.037 0.050 0.000 0.782 382 A CB -0.102 18.922 19.000 0.041 0.000 0.816 382 A HN -0.148 7.952 8.150 0.086 0.102 0.477 383 E N -3.750 116.482 120.200 0.054 0.000 2.526 383 E HA 0.099 4.472 4.350 0.037 0.000 0.208 383 E C -0.790 175.840 176.600 0.050 0.000 0.997 383 E CA -0.664 55.764 56.400 0.046 0.000 0.961 383 E CB 1.276 31.002 29.700 0.044 0.000 1.030 383 E HN -0.093 8.130 8.360 0.069 0.178 0.483 384 L N 0.527 121.786 121.223 0.060 0.000 2.290 384 L HA 0.003 4.376 4.340 0.055 0.000 0.284 384 L C -0.683 176.220 176.870 0.056 0.000 1.078 384 L CA 0.015 54.891 54.840 0.059 0.000 0.815 384 L CB 0.481 42.581 42.059 0.068 0.000 1.162 384 L HN -0.796 7.474 8.230 0.066 0.000 0.435 385 E N 0.000 120.235 120.200 0.058 0.000 2.725 385 E HA 0.000 4.381 4.350 0.051 0.000 0.291 385 E CA 0.000 56.436 56.400 0.060 0.000 0.976 385 E CB 0.000 29.728 29.700 0.046 0.000 0.812 385 E HN 0.000 8.394 8.360 0.056 0.000 0.440