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 1m62_1_A DATA FIRST_RESID 371 DATA SEQUENCE GSPEFTPPSI KKIIHVLEKV QYLEQEVEEF VGKKTDKAYW LLEEMLTKEL DATA SEQUENCE LELDSVETGG QDSVRQARKE AVCKIQAILE KLEKKGL 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 371 G HA2 0.000 nan 3.960 nan 0.000 0.244 371 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 371 G C 0.000 174.894 174.900 -0.010 0.000 0.946 371 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 372 S N 0.840 116.532 115.700 -0.013 0.000 2.537 372 S HA 0.304 4.763 4.470 -0.017 0.000 0.270 372 S C -1.842 172.740 174.600 -0.031 0.000 1.142 372 S CA -1.549 56.641 58.200 -0.017 0.000 0.870 372 S CB 1.834 65.031 63.200 -0.005 0.000 1.112 372 S HN -0.265 8.036 8.310 -0.014 0.000 0.466 373 P HA -0.134 4.235 4.420 -0.084 0.000 0.215 373 P C -0.586 176.650 177.300 -0.106 0.000 1.157 373 P CA 0.488 63.533 63.100 -0.091 0.000 0.859 373 P CB 0.137 31.762 31.700 -0.125 0.000 0.786 374 E N -2.812 117.343 120.200 -0.076 0.000 9.212 374 E HA -0.280 4.102 4.350 0.054 0.000 0.454 374 E C -1.214 175.324 176.600 -0.104 0.000 1.405 374 E CA 0.306 56.695 56.400 -0.018 0.000 2.440 374 E CB 0.096 29.805 29.700 0.014 0.000 1.035 374 E HN -0.228 8.100 8.360 -0.054 0.000 0.400 375 F N -0.295 119.656 119.950 0.002 0.000 2.523 375 F HA 0.184 4.713 4.527 0.002 0.000 0.329 375 F C -0.748 175.054 175.800 0.004 0.000 1.061 375 F CA -0.111 57.891 58.000 0.003 0.000 0.967 375 F CB 2.418 41.420 39.000 0.003 0.000 1.218 375 F HN -0.044 8.397 8.300 0.236 0.000 0.480 376 T N 2.023 116.721 114.554 0.241 0.000 1.309 376 T HA -0.262 4.165 4.350 0.128 0.000 0.685 376 T C -2.570 172.170 174.700 0.067 0.000 0.967 376 T CA -0.613 61.568 62.100 0.136 0.000 3.630 376 T CB -0.676 68.266 68.868 0.124 0.000 2.070 376 T HN 0.187 8.617 8.240 0.317 0.000 0.393 377 P HA -0.001 4.420 4.420 0.002 0.000 0.278 377 P C -0.341 176.971 177.300 0.019 0.000 1.268 377 P CA -0.784 62.325 63.100 0.016 0.000 0.813 377 P CB -0.197 31.509 31.700 0.010 0.000 1.180 378 P HA -0.019 4.406 4.420 0.009 0.000 0.215 378 P C 1.331 178.636 177.300 0.008 0.000 1.157 378 P CA 2.473 65.577 63.100 0.007 0.000 0.869 378 P CB 0.149 31.849 31.700 -0.000 0.000 0.781 379 S N -1.155 114.550 115.700 0.008 0.000 2.428 379 S HA -0.128 4.346 4.470 0.007 0.000 0.230 379 S C 1.889 176.502 174.600 0.022 0.000 1.014 379 S CA 2.407 60.613 58.200 0.011 0.000 0.957 379 S CB -0.572 62.633 63.200 0.008 0.000 0.784 379 S HN -0.122 8.192 8.310 0.006 0.000 0.499 380 I N 1.862 122.446 120.570 0.025 0.000 2.423 380 I HA -0.368 3.821 4.170 0.032 0.000 0.254 380 I C 1.269 177.412 176.117 0.042 0.000 1.151 380 I CA 1.859 63.179 61.300 0.033 0.000 1.421 380 I CB -1.200 36.822 38.000 0.037 0.000 1.079 380 I HN 0.063 8.258 8.210 0.021 0.027 0.431 381 K N -0.773 119.651 120.400 0.040 0.000 2.152 381 K HA -0.384 3.968 4.320 0.053 0.000 0.206 381 K C 2.296 178.941 176.600 0.074 0.000 1.048 381 K CA 3.565 59.880 56.287 0.048 0.000 0.933 381 K CB -0.574 31.943 32.500 0.029 0.000 0.721 381 K HN -0.617 7.515 8.250 0.031 0.137 0.447 382 K N -1.329 119.111 120.400 0.067 0.000 2.097 382 K HA -0.219 4.197 4.320 0.160 0.000 0.205 382 K C 2.168 178.852 176.600 0.141 0.000 1.050 382 K CA 3.475 59.834 56.287 0.120 0.000 0.938 382 K CB -0.284 32.261 32.500 0.074 0.000 0.718 382 K HN -0.323 7.816 8.250 0.043 0.137 0.442 383 I N -0.351 120.266 120.570 0.078 0.000 2.361 383 I HA -0.448 3.748 4.170 0.043 0.000 0.251 383 I C 1.885 178.027 176.117 0.042 0.000 1.133 383 I CA 3.484 64.814 61.300 0.050 0.000 1.413 383 I CB -0.396 37.624 38.000 0.034 0.000 1.073 383 I HN -0.735 7.402 8.210 0.063 0.111 0.424 384 I N -1.330 119.276 120.570 0.060 0.000 2.286 384 I HA -0.400 3.787 4.170 0.029 0.000 0.245 384 I C 1.935 178.086 176.117 0.056 0.000 1.104 384 I CA 1.787 63.117 61.300 0.050 0.000 1.397 384 I CB -2.193 35.841 38.000 0.056 0.000 1.072 384 I HN -0.625 7.507 8.210 0.071 0.121 0.417 385 H N 2.473 121.546 119.070 0.005 0.000 2.352 385 H HA -0.317 4.240 4.556 0.003 0.000 0.299 385 H C 2.370 177.697 175.328 -0.002 0.000 1.097 385 H CA 3.988 60.036 56.048 0.001 0.000 1.311 385 H CB 0.116 29.877 29.762 -0.002 0.000 1.377 385 H HN 0.128 8.349 8.280 0.196 0.177 0.504 386 V N -0.475 119.282 119.914 -0.261 0.000 2.379 386 V HA -0.385 3.424 4.120 -0.517 0.000 0.245 386 V C 1.662 177.655 176.094 -0.168 0.000 1.044 386 V CA 3.798 65.925 62.300 -0.288 0.000 1.036 386 V CB -0.570 31.200 31.823 -0.088 0.000 0.664 386 V HN 0.439 8.523 8.190 0.007 0.110 0.453 387 L N 0.342 121.514 121.223 -0.084 0.000 2.093 387 L HA -0.369 3.942 4.340 -0.049 0.000 0.208 387 L C 1.705 178.547 176.870 -0.047 0.000 1.085 387 L CA 3.554 58.364 54.840 -0.049 0.000 0.755 387 L CB -0.043 42.005 42.059 -0.020 0.000 0.904 387 L HN -0.153 8.044 8.230 -0.054 0.000 0.435 388 E N -0.981 119.187 120.200 -0.053 0.000 2.153 388 E HA -0.440 3.911 4.350 0.001 0.000 0.194 388 E C 2.230 178.815 176.600 -0.025 0.000 0.988 388 E CA 3.267 59.652 56.400 -0.024 0.000 0.811 388 E CB -0.238 29.458 29.700 -0.007 0.000 0.746 388 E HN 0.427 8.623 8.360 -0.064 0.125 0.466 389 K N -0.617 119.719 120.400 -0.106 0.000 2.057 389 K HA -0.245 4.034 4.320 -0.069 0.000 0.206 389 K C 2.254 178.839 176.600 -0.025 0.000 1.050 389 K CA 3.101 59.329 56.287 -0.098 0.000 0.935 389 K CB -0.082 32.295 32.500 -0.206 0.000 0.715 389 K HN -0.703 7.320 8.250 -0.178 0.120 0.439 390 V N 0.725 120.614 119.914 -0.042 0.000 2.407 390 V HA -0.417 3.829 4.120 -0.028 -0.143 0.248 390 V C 1.608 177.705 176.094 0.005 0.000 1.055 390 V CA 3.784 66.070 62.300 -0.024 0.000 1.049 390 V CB -0.376 31.425 31.823 -0.037 0.000 0.662 390 V HN -0.466 7.595 8.190 -0.069 0.087 0.455 391 Q N -0.507 119.303 119.800 0.015 0.000 2.084 391 Q HA -0.380 3.959 4.340 -0.003 0.000 0.202 391 Q C 2.314 178.337 176.000 0.038 0.000 0.978 391 Q CA 3.494 59.307 55.803 0.017 0.000 0.844 391 Q CB -0.199 28.549 28.738 0.017 0.000 0.898 391 Q HN -0.439 7.731 8.270 0.006 0.103 0.426 392 Y N 0.458 120.733 120.300 -0.042 0.000 2.263 392 Y HA -0.326 4.209 4.550 -0.025 0.000 0.292 392 Y C 1.733 177.609 175.900 -0.041 0.000 1.130 392 Y CA 3.027 61.106 58.100 -0.035 0.000 1.179 392 Y CB 0.065 38.504 38.460 -0.035 0.000 0.998 392 Y HN -0.699 7.602 8.280 0.176 0.084 0.532 393 L N -0.827 120.506 121.223 0.184 0.000 2.093 393 L HA -0.465 3.957 4.340 0.136 0.000 0.208 393 L C 1.856 178.728 176.870 0.004 0.000 1.085 393 L CA 3.062 57.951 54.840 0.082 0.000 0.755 393 L CB -0.135 41.927 42.059 0.006 0.000 0.904 393 L HN -0.053 8.179 8.230 0.149 0.087 0.435 394 E N -0.801 119.391 120.200 -0.012 0.000 2.051 394 E HA -0.523 3.809 4.350 -0.029 0.000 0.192 394 E C 2.053 178.628 176.600 -0.042 0.000 0.991 394 E CA 3.687 60.069 56.400 -0.029 0.000 0.799 394 E CB -0.150 29.533 29.700 -0.028 0.000 0.748 394 E HN -0.256 8.105 8.360 0.002 0.000 0.449 395 Q N -0.725 119.026 119.800 -0.083 0.000 2.170 395 Q HA -0.299 3.991 4.340 -0.083 0.000 0.203 395 Q C 2.473 178.414 176.000 -0.097 0.000 0.976 395 Q CA 2.845 58.575 55.803 -0.122 0.000 0.858 395 Q CB -0.079 28.518 28.738 -0.234 0.000 0.907 395 Q HN -0.676 7.540 8.270 -0.090 0.000 0.433 396 E N -0.515 119.639 120.200 -0.077 0.000 2.106 396 E HA -0.261 4.087 4.350 -0.003 0.000 0.192 396 E C 2.209 178.845 176.600 0.059 0.000 0.984 396 E CA 3.212 59.614 56.400 0.003 0.000 0.806 396 E CB 0.097 29.835 29.700 0.063 0.000 0.750 396 E HN -0.587 7.608 8.360 -0.077 0.118 0.458 397 V N -0.305 119.625 119.914 0.027 0.000 2.343 397 V HA -0.482 3.711 4.120 0.121 0.000 0.247 397 V C 2.479 178.650 176.094 0.128 0.000 1.051 397 V CA 4.204 66.552 62.300 0.079 0.000 1.036 397 V CB -0.479 31.355 31.823 0.018 0.000 0.654 397 V HN -0.166 7.930 8.190 -0.009 0.090 0.451 398 E N -1.384 118.852 120.200 0.061 0.000 2.160 398 E HA -0.359 4.021 4.350 0.051 0.000 0.195 398 E C 1.283 177.920 176.600 0.062 0.000 0.991 398 E CA 2.839 59.267 56.400 0.047 0.000 0.810 398 E CB -0.177 29.528 29.700 0.010 0.000 0.742 398 E HN -0.704 7.672 8.360 0.027 0.000 0.466 399 E N -1.488 118.758 120.200 0.078 0.000 2.042 399 E HA -0.116 4.261 4.350 0.046 0.000 0.189 399 E C 0.728 177.404 176.600 0.127 0.000 0.974 399 E CA 0.286 56.733 56.400 0.079 0.000 0.806 399 E CB 0.547 30.287 29.700 0.067 0.000 0.769 399 E HN -0.926 7.354 8.360 0.074 0.124 0.451 400 F N 1.784 121.746 119.950 0.019 0.000 2.276 400 F HA -0.291 4.259 4.527 0.039 0.000 0.428 400 F C -0.663 175.162 175.800 0.043 0.000 0.915 400 F CA 1.630 59.651 58.000 0.035 0.000 1.051 400 F CB 0.415 39.438 39.000 0.038 0.000 0.847 400 F HN 0.118 8.482 8.300 0.294 0.112 0.511 401 V N 6.055 125.715 119.914 -0.424 0.000 3.099 401 V HA 0.172 4.136 4.120 -0.260 0.000 0.356 401 V C -0.413 175.316 176.094 -0.608 0.000 1.364 401 V CA -1.484 60.588 62.300 -0.379 0.000 1.229 401 V CB 0.073 31.787 31.823 -0.181 0.000 1.227 401 V HN -0.187 7.800 8.190 -0.338 0.000 0.493 402 G N 1.417 109.348 108.800 -1.449 0.000 2.593 402 G HA2 -0.218 3.380 3.960 -0.604 0.000 0.279 402 G HA3 -0.218 2.810 3.960 -1.553 0.000 0.279 402 G C -1.658 173.042 174.900 -0.334 0.000 1.329 402 G CA 0.350 44.832 45.100 -1.030 0.000 1.036 402 G HN -0.309 6.300 8.290 -2.650 0.091 0.555 403 K N -1.502 118.855 120.400 -0.072 0.000 2.422 403 K HA 0.212 4.523 4.320 -0.128 -0.068 0.251 403 K C 0.645 177.085 176.600 -0.267 0.000 0.933 403 K CA -1.374 54.852 56.287 -0.101 0.000 0.798 403 K CB 2.804 35.259 32.500 -0.074 0.000 1.238 403 K HN 0.004 8.297 8.250 0.071 0.000 0.428 404 K N 2.185 122.289 120.400 -0.494 0.000 2.173 404 K HA -0.335 2.708 4.320 -2.129 0.000 0.207 404 K C 0.043 176.278 176.600 -0.609 0.000 1.046 404 K CA 3.205 58.916 56.287 -0.960 0.000 0.929 404 K CB -0.108 32.113 32.500 -0.466 0.000 0.720 404 K HN 0.579 8.598 8.250 -0.307 0.047 0.453 405 T N -4.908 109.521 114.554 -0.208 0.000 3.182 405 T HA 0.112 4.515 4.350 0.088 0.000 0.277 405 T C -0.776 173.985 174.700 0.102 0.000 1.013 405 T CA -1.525 60.579 62.100 0.007 0.000 0.900 405 T CB -0.026 68.844 68.868 0.003 0.000 1.098 405 T HN -0.669 7.428 8.240 -0.184 0.033 0.543 406 D N 2.831 123.308 120.400 0.129 0.000 2.313 406 D HA 0.091 4.803 4.640 0.119 0.000 0.247 406 D C 0.962 177.440 176.300 0.297 0.000 1.094 406 D CA -0.209 53.900 54.000 0.181 0.000 0.925 406 D CB 1.860 42.755 40.800 0.158 0.000 1.188 406 D HN -0.059 8.139 8.370 0.060 0.208 0.430 407 K N 3.270 123.797 120.400 0.212 0.000 2.147 407 K HA -0.249 4.198 4.320 0.213 0.000 0.205 407 K C 1.647 178.413 176.600 0.276 0.000 1.049 407 K CA 3.556 59.967 56.287 0.207 0.000 0.936 407 K CB -0.041 32.526 32.500 0.110 0.000 0.722 407 K HN 0.459 8.799 8.250 0.150 0.000 0.446 408 A N -1.141 121.859 122.820 0.299 0.000 1.929 408 A HA -0.117 4.356 4.320 0.255 0.000 0.216 408 A C 1.634 179.497 177.584 0.465 0.000 1.176 408 A CA 2.668 54.918 52.037 0.354 0.000 0.628 408 A CB -1.066 18.174 19.000 0.401 0.000 0.816 408 A HN 0.076 8.361 8.150 0.264 0.024 0.444 409 Y N -0.330 120.256 120.300 0.477 0.000 2.181 409 Y HA -0.430 4.493 4.550 0.622 0.000 0.288 409 Y C 1.073 177.091 175.900 0.197 0.000 1.146 409 Y CA 3.405 61.771 58.100 0.444 0.000 1.164 409 Y CB -0.308 38.363 38.460 0.351 0.000 0.982 409 Y HN -0.353 8.211 8.280 0.619 0.087 0.515 410 W N -1.820 119.614 121.300 0.223 0.000 2.335 410 W HA -0.461 4.216 4.660 0.027 0.000 0.311 410 W C 2.055 178.534 176.519 -0.066 0.000 1.213 410 W CA 4.995 62.381 57.345 0.068 0.000 1.274 410 W CB 0.187 29.726 29.460 0.132 0.000 1.148 410 W HN -0.328 8.269 8.180 0.695 0.000 0.498 411 L N -2.597 118.785 121.223 0.265 0.000 2.083 411 L HA -0.346 4.090 4.340 0.159 0.000 0.209 411 L C 2.277 179.102 176.870 -0.075 0.000 1.083 411 L CA 2.729 57.637 54.840 0.114 0.000 0.752 411 L CB -1.154 40.969 42.059 0.107 0.000 0.899 411 L HN -0.489 7.941 8.230 0.333 0.000 0.433 412 L N 0.329 121.428 121.223 -0.207 0.000 2.012 412 L HA -0.385 3.707 4.340 -0.413 0.000 0.210 412 L C 2.489 179.100 176.870 -0.432 0.000 1.073 412 L CA 3.488 58.044 54.840 -0.474 0.000 0.748 412 L CB -1.335 40.114 42.059 -1.017 0.000 0.891 412 L HN 0.718 8.670 8.230 -0.104 0.216 0.431 413 E N -1.634 118.262 120.200 -0.508 0.000 2.152 413 E HA -0.352 3.745 4.350 -0.423 0.000 0.192 413 E C 2.441 178.855 176.600 -0.311 0.000 0.983 413 E CA 3.377 59.489 56.400 -0.480 0.000 0.818 413 E CB -0.115 29.166 29.700 -0.698 0.000 0.758 413 E HN 0.305 8.213 8.360 -0.573 0.108 0.467 414 E N -0.175 119.894 120.200 -0.219 0.000 2.051 414 E HA -0.264 4.030 4.350 -0.094 0.000 0.192 414 E C 2.704 179.259 176.600 -0.074 0.000 0.991 414 E CA 3.228 59.581 56.400 -0.078 0.000 0.799 414 E CB 0.026 29.782 29.700 0.092 0.000 0.748 414 E HN 0.121 8.131 8.360 -0.212 0.223 0.449 415 M N -1.962 117.582 119.600 -0.094 0.000 2.117 415 M HA -0.332 4.116 4.480 -0.054 0.000 0.262 415 M C 2.182 178.424 176.300 -0.097 0.000 1.065 415 M CA 3.778 59.028 55.300 -0.084 0.000 1.114 415 M CB -0.351 32.191 32.600 -0.096 0.000 1.361 415 M HN 0.438 8.545 8.290 -0.115 0.114 0.408 416 L N -0.140 121.003 121.223 -0.133 0.000 2.017 416 L HA -0.267 4.011 4.340 -0.102 0.000 0.208 416 L C 2.764 179.574 176.870 -0.099 0.000 1.073 416 L CA 3.308 58.076 54.840 -0.121 0.000 0.745 416 L CB -0.218 41.750 42.059 -0.153 0.000 0.894 416 L HN -0.557 7.570 8.230 -0.171 0.000 0.432 417 T N 0.412 114.901 114.554 -0.108 0.000 2.833 417 T HA -0.449 3.854 4.350 -0.079 0.000 0.269 417 T C 2.115 176.783 174.700 -0.054 0.000 1.054 417 T CA 4.443 66.493 62.100 -0.083 0.000 1.135 417 T CB -0.402 68.408 68.868 -0.096 0.000 0.869 417 T HN -0.070 8.089 8.240 -0.136 0.000 0.466 418 K N 1.265 121.636 120.400 -0.049 0.000 2.026 418 K HA -0.407 3.902 4.320 -0.018 0.000 0.208 418 K C 2.179 178.761 176.600 -0.031 0.000 1.048 418 K CA 3.931 60.201 56.287 -0.029 0.000 0.929 418 K CB -0.115 32.370 32.500 -0.024 0.000 0.713 418 K HN -0.079 8.013 8.250 -0.061 0.121 0.439 419 E N -1.160 119.013 120.200 -0.045 0.000 2.153 419 E HA -0.288 4.038 4.350 -0.040 0.000 0.194 419 E C 2.283 178.860 176.600 -0.038 0.000 0.988 419 E CA 2.619 58.991 56.400 -0.047 0.000 0.811 419 E CB -0.685 28.976 29.700 -0.065 0.000 0.746 419 E HN -0.545 7.782 8.360 -0.055 0.000 0.466 420 L N -0.696 120.503 121.223 -0.040 0.000 2.141 420 L HA -0.272 4.049 4.340 -0.032 0.000 0.209 420 L C 1.794 178.651 176.870 -0.023 0.000 1.094 420 L CA 2.285 57.105 54.840 -0.033 0.000 0.763 420 L CB -0.016 42.019 42.059 -0.040 0.000 0.908 420 L HN -0.738 7.362 8.230 -0.048 0.102 0.437 421 L N -1.552 119.659 121.223 -0.020 0.000 2.156 421 L HA -0.293 4.041 4.340 -0.010 0.000 0.208 421 L C 1.708 178.575 176.870 -0.005 0.000 1.095 421 L CA 2.963 57.797 54.840 -0.011 0.000 0.770 421 L CB -0.321 41.733 42.059 -0.007 0.000 0.914 421 L HN -0.106 7.988 8.230 -0.025 0.121 0.439 422 E N -0.820 119.377 120.200 -0.005 0.000 2.046 422 E HA -0.244 4.111 4.350 0.008 0.000 0.190 422 E C 2.536 179.140 176.600 0.006 0.000 0.982 422 E CA 2.982 59.385 56.400 0.004 0.000 0.800 422 E CB 0.429 30.134 29.700 0.009 0.000 0.756 422 E HN -0.488 7.746 8.360 -0.011 0.119 0.449 423 L N -4.816 116.407 121.223 -0.000 0.000 2.141 423 L HA -0.171 4.175 4.340 0.010 0.000 0.209 423 L C 1.489 178.359 176.870 0.001 0.000 1.094 423 L CA 2.719 57.560 54.840 0.002 0.000 0.763 423 L CB -0.167 41.888 42.059 -0.006 0.000 0.908 423 L HN -0.595 7.631 8.230 -0.008 0.000 0.437 424 D N -2.985 117.413 120.400 -0.003 0.000 2.434 424 D HA 0.065 4.705 4.640 -0.001 0.000 0.232 424 D C 0.082 176.382 176.300 0.001 0.000 1.166 424 D CA 0.696 54.694 54.000 -0.002 0.000 0.830 424 D CB 0.019 40.815 40.800 -0.006 0.000 0.960 424 D HN -0.492 7.853 8.370 -0.005 0.022 0.497 425 S N -0.877 114.825 115.700 0.003 0.000 2.505 425 S HA 0.050 4.523 4.470 0.004 0.000 0.216 425 S C 0.577 175.180 174.600 0.005 0.000 1.018 425 S CA 0.171 58.374 58.200 0.005 0.000 0.911 425 S CB 1.170 64.374 63.200 0.006 0.000 0.818 425 S HN -0.501 7.703 8.310 0.004 0.109 0.497 426 V N 1.494 121.411 119.914 0.006 0.000 2.655 426 V HA -0.002 4.122 4.120 0.006 0.000 0.300 426 V C 0.072 176.168 176.094 0.004 0.000 1.044 426 V CA 0.716 63.020 62.300 0.006 0.000 1.095 426 V CB 0.556 32.384 31.823 0.008 0.000 0.952 426 V HN -0.863 7.331 8.190 0.006 0.000 0.485 427 E N 4.282 124.484 120.200 0.004 0.000 2.060 427 E HA -0.115 4.237 4.350 0.003 0.000 0.189 427 E C 0.623 177.224 176.600 0.003 0.000 0.974 427 E CA 0.898 57.300 56.400 0.003 0.000 0.808 427 E CB 0.178 29.879 29.700 0.002 0.000 0.768 427 E HN 0.317 8.680 8.360 0.004 0.000 0.453 428 T N -3.506 111.050 114.554 0.003 0.000 0.541 428 T HA -0.263 4.089 4.350 0.003 0.000 0.774 428 T C -0.431 174.270 174.700 0.002 0.000 0.992 428 T CA 1.079 63.180 62.100 0.003 0.000 4.077 428 T CB 0.315 69.185 68.868 0.003 0.000 2.303 428 T HN -0.497 7.745 8.240 0.003 0.000 0.398 429 G N -0.321 108.480 108.800 0.002 0.000 4.120 429 G HA2 -0.055 3.905 3.960 0.001 0.000 0.209 429 G HA3 -0.055 3.905 3.960 0.001 0.000 0.209 429 G C -1.257 173.644 174.900 0.001 0.000 1.430 429 G CA 0.742 45.843 45.100 0.001 0.000 0.975 429 G HN -0.007 8.284 8.290 0.002 0.000 0.525 430 G N 0.669 109.470 108.800 0.001 0.000 4.543 430 G HA2 0.238 4.199 3.960 0.001 0.000 0.286 430 G HA3 0.238 4.198 3.960 0.001 0.000 0.286 430 G C -0.931 173.970 174.900 0.002 0.000 1.112 430 G CA 0.218 45.318 45.100 0.001 0.000 0.870 430 G HN 0.104 8.395 8.290 0.001 0.000 0.540 431 Q N 1.257 121.058 119.800 0.003 0.000 2.430 431 Q HA 0.242 4.584 4.340 0.003 0.000 0.245 431 Q C -0.541 175.462 176.000 0.005 0.000 1.021 431 Q CA -1.256 54.549 55.803 0.004 0.000 0.867 431 Q CB 0.743 29.483 28.738 0.004 0.000 1.210 431 Q HN -0.432 7.839 8.270 0.003 0.000 0.487 432 D N 5.358 125.761 120.400 0.005 0.000 2.144 432 D HA -0.282 4.361 4.640 0.005 0.000 0.200 432 D C 1.129 177.433 176.300 0.008 0.000 0.978 432 D CA 3.307 57.310 54.000 0.006 0.000 0.833 432 D CB 0.102 40.905 40.800 0.006 0.000 0.961 432 D HN 0.413 8.786 8.370 0.004 0.000 0.470 433 S N -0.261 115.445 115.700 0.009 0.000 2.370 433 S HA -0.219 4.259 4.470 0.014 0.000 0.226 433 S C 2.164 176.771 174.600 0.012 0.000 1.033 433 S CA 3.619 61.827 58.200 0.013 0.000 1.011 433 S CB -0.497 62.712 63.200 0.016 0.000 0.852 433 S HN 0.360 8.675 8.310 0.009 0.000 0.457 434 V N 2.237 122.157 119.914 0.010 0.000 2.307 434 V HA -0.346 3.781 4.120 0.011 0.000 0.245 434 V C 1.792 177.890 176.094 0.007 0.000 1.045 434 V CA 3.804 66.110 62.300 0.009 0.000 1.024 434 V CB -0.332 31.496 31.823 0.008 0.000 0.651 434 V HN -0.370 7.817 8.190 0.009 0.008 0.449 435 R N -1.078 119.425 120.500 0.005 0.000 2.105 435 R HA -0.358 3.984 4.340 0.003 0.000 0.239 435 R C 2.187 178.489 176.300 0.003 0.000 1.135 435 R CA 2.701 58.803 56.100 0.004 0.000 0.967 435 R CB -0.836 29.466 30.300 0.003 0.000 0.861 435 R HN -0.343 7.930 8.270 0.006 0.000 0.442 436 Q N -0.885 118.918 119.800 0.005 0.000 2.046 436 Q HA -0.234 4.108 4.340 0.003 0.000 0.200 436 Q C 2.162 178.164 176.000 0.004 0.000 0.975 436 Q CA 3.142 58.948 55.803 0.004 0.000 0.836 436 Q CB 0.133 28.875 28.738 0.007 0.000 0.896 436 Q HN -0.017 8.246 8.270 0.006 0.011 0.428 437 A N -0.518 122.305 122.820 0.006 0.000 1.930 437 A HA -0.247 4.076 4.320 0.004 0.000 0.217 437 A C 2.360 179.945 177.584 0.001 0.000 1.175 437 A CA 2.927 54.967 52.037 0.005 0.000 0.627 437 A CB -0.691 18.315 19.000 0.010 0.000 0.815 437 A HN -0.181 7.974 8.150 0.008 0.000 0.443 438 R N -1.740 118.761 120.500 0.002 0.000 2.081 438 R HA -0.279 4.060 4.340 -0.002 0.000 0.235 438 R C 2.174 178.472 176.300 -0.004 0.000 1.131 438 R CA 2.696 58.795 56.100 -0.001 0.000 0.960 438 R CB -0.427 29.873 30.300 0.000 0.000 0.856 438 R HN 0.403 8.568 8.270 0.004 0.108 0.436 439 K N -0.363 120.035 120.400 -0.003 0.000 2.057 439 K HA -0.316 4.000 4.320 -0.006 0.000 0.206 439 K C 2.044 178.640 176.600 -0.007 0.000 1.050 439 K CA 3.763 60.047 56.287 -0.005 0.000 0.935 439 K CB -0.229 32.269 32.500 -0.003 0.000 0.715 439 K HN -0.341 7.908 8.250 -0.001 0.000 0.439 440 E N -0.859 119.338 120.200 -0.005 0.000 2.110 440 E HA -0.302 4.044 4.350 -0.007 0.000 0.193 440 E C 2.146 178.740 176.600 -0.010 0.000 0.988 440 E CA 2.925 59.322 56.400 -0.006 0.000 0.804 440 E CB -0.222 29.476 29.700 -0.004 0.000 0.745 440 E HN -0.416 7.943 8.360 -0.003 0.000 0.458 441 A N -0.819 121.994 122.820 -0.011 0.000 1.877 441 A HA -0.191 4.119 4.320 -0.017 0.000 0.216 441 A C 2.214 179.785 177.584 -0.020 0.000 1.186 441 A CA 3.158 55.186 52.037 -0.016 0.000 0.620 441 A CB -0.672 18.318 19.000 -0.016 0.000 0.822 441 A HN -0.115 8.030 8.150 -0.008 0.000 0.443 442 V N -2.262 117.642 119.914 -0.018 0.000 2.407 442 V HA -0.495 3.609 4.120 -0.026 0.000 0.248 442 V C 1.673 177.754 176.094 -0.022 0.000 1.055 442 V CA 4.340 66.627 62.300 -0.021 0.000 1.049 442 V CB -0.584 31.229 31.823 -0.018 0.000 0.662 442 V HN -0.429 7.752 8.190 -0.015 0.000 0.455 443 C N -0.914 118.376 119.300 -0.018 0.000 2.425 443 C HA -0.358 4.092 4.460 -0.017 0.000 0.277 443 C C 1.882 176.861 174.990 -0.019 0.000 1.280 443 C CA 3.782 62.791 59.018 -0.016 0.000 1.744 443 C CB -1.638 26.094 27.740 -0.012 0.000 1.989 443 C HN -0.216 7.905 8.230 -0.015 0.100 0.491 444 K N 0.705 121.093 120.400 -0.021 0.000 2.057 444 K HA -0.248 4.060 4.320 -0.020 0.000 0.207 444 K C 2.196 178.778 176.600 -0.030 0.000 1.049 444 K CA 2.923 59.197 56.287 -0.023 0.000 0.931 444 K CB -0.437 32.049 32.500 -0.022 0.000 0.714 444 K HN -0.833 7.293 8.250 -0.019 0.113 0.440 445 I N -1.510 119.039 120.570 -0.035 0.000 2.361 445 I HA -0.393 3.746 4.170 -0.052 0.000 0.251 445 I C 1.677 177.766 176.117 -0.047 0.000 1.133 445 I CA 3.500 64.772 61.300 -0.047 0.000 1.413 445 I CB -0.190 37.779 38.000 -0.052 0.000 1.073 445 I HN -0.578 7.532 8.210 -0.033 0.081 0.424 446 Q N 1.027 120.805 119.800 -0.036 0.000 2.079 446 Q HA -0.446 3.872 4.340 -0.037 0.000 0.200 446 Q C 1.818 177.803 176.000 -0.026 0.000 0.974 446 Q CA 3.690 59.474 55.803 -0.031 0.000 0.840 446 Q CB -0.422 28.302 28.738 -0.024 0.000 0.898 446 Q HN -0.429 7.695 8.270 -0.032 0.126 0.430 447 A N -0.610 122.197 122.820 -0.023 0.000 1.898 447 A HA -0.214 4.099 4.320 -0.012 0.000 0.216 447 A C 2.310 179.884 177.584 -0.017 0.000 1.181 447 A CA 2.945 54.972 52.037 -0.016 0.000 0.620 447 A CB -0.746 18.245 19.000 -0.015 0.000 0.819 447 A HN -0.583 7.469 8.150 -0.023 0.084 0.442 448 I N -2.191 118.363 120.570 -0.028 0.000 2.353 448 I HA -0.475 3.683 4.170 -0.019 0.000 0.248 448 I C 1.764 177.857 176.117 -0.040 0.000 1.119 448 I CA 3.695 64.976 61.300 -0.032 0.000 1.417 448 I CB -0.072 37.899 38.000 -0.048 0.000 1.078 448 I HN -0.592 7.599 8.210 -0.032 0.000 0.421 449 L N -0.558 120.633 121.223 -0.053 0.000 2.042 449 L HA -0.520 3.759 4.340 -0.102 0.000 0.210 449 L C 1.737 178.594 176.870 -0.022 0.000 1.076 449 L CA 4.249 59.050 54.840 -0.065 0.000 0.749 449 L CB -0.118 41.898 42.059 -0.071 0.000 0.893 449 L HN 0.237 8.333 8.230 -0.051 0.104 0.432 450 E N -2.306 117.890 120.200 -0.007 0.000 2.072 450 E HA -0.293 4.296 4.350 0.022 -0.225 0.190 450 E C 2.323 178.943 176.600 0.032 0.000 0.982 450 E CA 2.191 58.599 56.400 0.014 0.000 0.803 450 E CB -0.590 29.113 29.700 0.006 0.000 0.755 450 E HN -0.497 7.854 8.360 -0.016 0.000 0.453 451 K N -0.510 119.905 120.400 0.024 0.000 2.152 451 K HA -0.282 4.059 4.320 0.036 0.000 0.206 451 K C 2.604 179.250 176.600 0.076 0.000 1.048 451 K CA 2.837 59.147 56.287 0.039 0.000 0.933 451 K CB -0.256 32.259 32.500 0.025 0.000 0.721 451 K HN -0.641 7.615 8.250 0.009 0.000 0.447 452 L N -1.507 119.767 121.223 0.085 0.000 2.131 452 L HA -0.268 4.203 4.340 0.219 0.000 0.206 452 L C 1.220 178.253 176.870 0.272 0.000 1.087 452 L CA 3.256 58.200 54.840 0.173 0.000 0.767 452 L CB 0.188 42.284 42.059 0.062 0.000 0.917 452 L HN -0.154 7.979 8.230 0.044 0.124 0.441 453 E N -1.781 118.537 120.200 0.196 0.000 2.209 453 E HA -0.404 4.121 4.350 0.292 0.000 0.196 453 E C 1.764 178.427 176.600 0.105 0.000 0.993 453 E CA 3.118 59.628 56.400 0.183 0.000 0.819 453 E CB -0.116 29.645 29.700 0.101 0.000 0.745 453 E HN -0.505 7.830 8.360 0.122 0.099 0.477 454 K N -4.636 115.816 120.400 0.088 0.000 2.356 454 K HA -0.026 4.312 4.320 0.031 0.000 0.195 454 K C 1.318 177.951 176.600 0.054 0.000 1.037 454 K CA 1.650 57.968 56.287 0.051 0.000 1.014 454 K CB -0.161 32.362 32.500 0.038 0.000 0.815 454 K HN -0.566 7.713 8.250 0.095 0.028 0.507 455 K N -0.082 120.379 120.400 0.103 0.000 2.305 455 K HA -0.107 4.243 4.320 0.050 0.000 0.199 455 K C 1.604 178.237 176.600 0.056 0.000 1.047 455 K CA 1.566 57.910 56.287 0.095 0.000 0.976 455 K CB 0.422 33.030 32.500 0.180 0.000 0.765 455 K HN -0.346 7.807 8.250 0.147 0.185 0.474 456 G N -1.363 107.483 108.800 0.076 0.000 2.629 456 G HA2 -0.015 4.095 3.960 -0.046 0.000 0.213 456 G HA3 -0.015 3.860 3.960 -0.211 -0.042 0.213 456 G C -0.419 174.419 174.900 -0.103 0.000 1.425 456 G CA -0.152 44.910 45.100 -0.063 0.000 0.929 456 G HN -0.576 7.764 8.290 0.134 0.030 0.527 457 L N 0.000 121.148 121.223 -0.124 0.000 2.949 457 L HA 0.000 4.290 4.340 -0.084 0.000 0.249 457 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 457 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 457 L HN 0.000 8.133 8.230 -0.161 0.000 0.502