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 1m7k_1_A DATA FIRST_RESID 376 DATA SEQUENCE TPPSIKKIIH VLEKVQYLEQ EVEEFVGKKT DKAYWLLEEM LTKELLELDS DATA SEQUENCE VETGGQDSVR QARKEAVCKI QAILEKLEKK G 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 376 T HA 0.000 4.351 4.350 0.002 0.000 0.228 376 T C 0.000 174.702 174.700 0.004 0.000 1.109 376 T CA 0.000 62.102 62.100 0.003 0.000 1.349 376 T CB 0.000 68.869 68.868 0.002 0.000 0.612 377 P HA 0.010 4.434 4.420 0.007 0.000 0.250 377 P C -1.376 175.927 177.300 0.006 0.000 1.161 377 P CA -0.682 62.422 63.100 0.006 0.000 0.863 377 P CB -0.345 31.359 31.700 0.006 0.000 0.827 378 P HA 0.167 4.590 4.420 0.006 0.000 0.287 378 P C 0.156 177.463 177.300 0.011 0.000 1.296 378 P CA -1.559 61.546 63.100 0.008 0.000 0.811 378 P CB 1.337 33.042 31.700 0.007 0.000 1.211 379 S N -0.449 115.257 115.700 0.011 0.000 2.631 379 S HA 0.025 4.503 4.470 0.014 0.000 0.217 379 S C 1.454 176.067 174.600 0.022 0.000 0.958 379 S CA 0.926 59.135 58.200 0.014 0.000 0.920 379 S CB -0.289 62.916 63.200 0.008 0.000 0.776 379 S HN 0.491 8.806 8.310 0.008 0.000 0.517 380 I N 2.903 123.485 120.570 0.021 0.000 2.285 380 I HA -0.562 3.620 4.170 0.020 0.000 0.253 380 I C 0.598 176.742 176.117 0.045 0.000 1.104 380 I CA 2.583 63.898 61.300 0.025 0.000 1.372 380 I CB -0.098 37.913 38.000 0.017 0.000 1.057 380 I HN 0.033 8.162 8.210 0.016 0.091 0.431 381 K N -1.557 118.879 120.400 0.059 0.000 2.113 381 K HA -0.495 3.895 4.320 0.118 0.000 0.208 381 K C 2.009 178.709 176.600 0.167 0.000 1.047 381 K CA 3.637 59.994 56.287 0.116 0.000 0.928 381 K CB -0.404 32.159 32.500 0.105 0.000 0.716 381 K HN -0.116 8.125 8.250 0.045 0.036 0.446 382 K N -1.771 118.681 120.400 0.086 0.000 1.984 382 K HA -0.302 4.056 4.320 0.063 0.000 0.209 382 K C 2.012 178.664 176.600 0.085 0.000 1.046 382 K CA 3.936 60.264 56.287 0.069 0.000 0.934 382 K CB -0.046 32.467 32.500 0.023 0.000 0.717 382 K HN 0.233 8.390 8.250 0.055 0.126 0.438 383 I N -2.561 118.041 120.570 0.053 0.000 2.335 383 I HA -0.397 3.792 4.170 0.032 0.000 0.251 383 I C 1.726 177.866 176.117 0.037 0.000 1.129 383 I CA 3.290 64.612 61.300 0.036 0.000 1.402 383 I CB -0.588 37.423 38.000 0.018 0.000 1.069 383 I HN -0.814 7.421 8.210 0.042 0.000 0.424 384 I N 0.707 121.305 120.570 0.046 0.000 2.163 384 I HA -0.650 3.511 4.170 -0.015 0.000 0.240 384 I C 1.812 177.930 176.117 0.002 0.000 1.081 384 I CA 4.958 66.263 61.300 0.008 0.000 1.353 384 I CB -0.629 37.367 38.000 -0.006 0.000 1.054 384 I HN 0.019 8.244 8.210 0.062 0.022 0.407 385 H N 0.056 119.129 119.070 0.006 0.000 2.290 385 H HA -0.328 4.246 4.556 0.029 0.000 0.298 385 H C 2.804 178.144 175.328 0.019 0.000 1.087 385 H CA 4.771 60.831 56.048 0.020 0.000 1.291 385 H CB 0.270 30.046 29.762 0.023 0.000 1.369 385 H HN -0.375 8.046 8.280 0.236 0.000 0.492 386 V N -3.129 116.871 119.914 0.143 0.000 2.392 386 V HA -0.325 4.060 4.120 0.088 -0.213 0.249 386 V C 2.031 178.141 176.094 0.027 0.000 1.059 386 V CA 3.660 66.005 62.300 0.075 0.000 1.051 386 V CB -0.487 31.365 31.823 0.049 0.000 0.658 386 V HN 0.077 8.363 8.190 0.159 0.000 0.455 387 L N 0.600 121.825 121.223 0.003 0.000 1.989 387 L HA -0.521 3.797 4.340 -0.038 0.000 0.211 387 L C 2.207 179.018 176.870 -0.098 0.000 1.071 387 L CA 3.282 58.097 54.840 -0.042 0.000 0.749 387 L CB -0.544 41.487 42.059 -0.046 0.000 0.890 387 L HN -0.057 7.982 8.230 0.021 0.204 0.431 388 E N -1.002 119.129 120.200 -0.117 0.000 2.051 388 E HA -0.427 3.699 4.350 -0.374 0.000 0.192 388 E C 2.329 178.768 176.600 -0.269 0.000 0.991 388 E CA 3.578 59.824 56.400 -0.256 0.000 0.799 388 E CB -0.223 29.390 29.700 -0.145 0.000 0.748 388 E HN -0.162 8.154 8.360 -0.074 0.000 0.449 389 K N -0.648 119.767 120.400 0.026 0.000 2.032 389 K HA -0.263 4.311 4.320 0.423 0.000 0.209 389 K C 2.608 179.252 176.600 0.073 0.000 1.048 389 K CA 2.692 59.081 56.287 0.170 0.000 0.927 389 K CB -0.360 32.224 32.500 0.140 0.000 0.712 389 K HN -0.345 7.932 8.250 0.045 0.000 0.441 390 V N -0.837 119.074 119.914 -0.006 0.000 2.490 390 V HA -0.477 3.644 4.120 0.003 0.000 0.250 390 V C 1.955 178.014 176.094 -0.059 0.000 1.061 390 V CA 4.147 66.434 62.300 -0.022 0.000 1.064 390 V CB -1.039 30.766 31.823 -0.031 0.000 0.670 390 V HN 0.482 8.556 8.190 -0.013 0.109 0.461 391 Q N 0.672 120.376 119.800 -0.160 0.000 2.020 391 Q HA -0.330 3.928 4.340 -0.136 0.000 0.202 391 Q C 2.841 178.747 176.000 -0.156 0.000 0.982 391 Q CA 3.552 59.223 55.803 -0.221 0.000 0.838 391 Q CB 0.026 28.527 28.738 -0.394 0.000 0.899 391 Q HN -0.064 7.974 8.270 -0.194 0.117 0.423 392 Y N -1.367 118.933 120.300 0.001 0.000 2.128 392 Y HA -0.374 4.180 4.550 0.006 0.000 0.284 392 Y C 2.729 178.634 175.900 0.009 0.000 1.154 392 Y CA 3.343 61.446 58.100 0.006 0.000 1.149 392 Y CB -0.528 37.936 38.460 0.007 0.000 0.976 392 Y HN -0.145 7.830 8.280 -0.509 0.000 0.505 393 L N -1.682 119.631 121.223 0.150 0.000 2.083 393 L HA -0.448 3.947 4.340 0.092 0.000 0.209 393 L C 1.886 178.783 176.870 0.046 0.000 1.083 393 L CA 3.711 58.599 54.840 0.081 0.000 0.752 393 L CB -0.412 41.673 42.059 0.044 0.000 0.899 393 L HN 0.226 8.544 8.230 0.146 0.000 0.433 394 E N -0.253 119.960 120.200 0.023 0.000 2.058 394 E HA -0.546 3.805 4.350 0.002 0.000 0.194 394 E C 2.049 178.669 176.600 0.032 0.000 0.997 394 E CA 3.800 60.205 56.400 0.009 0.000 0.801 394 E CB -0.262 29.429 29.700 -0.016 0.000 0.746 394 E HN 0.354 8.499 8.360 0.012 0.222 0.450 395 Q N -1.655 118.172 119.800 0.046 0.000 2.124 395 Q HA -0.312 4.056 4.340 0.047 0.000 0.202 395 Q C 2.383 178.430 176.000 0.078 0.000 0.977 395 Q CA 3.250 59.089 55.803 0.060 0.000 0.850 395 Q CB 0.031 28.814 28.738 0.075 0.000 0.901 395 Q HN -0.292 8.005 8.270 0.045 0.000 0.429 396 E N 0.666 120.920 120.200 0.091 0.000 2.017 396 E HA -0.331 4.079 4.350 0.101 0.000 0.193 396 E C 2.604 179.289 176.600 0.142 0.000 0.997 396 E CA 3.145 59.609 56.400 0.107 0.000 0.804 396 E CB -0.121 29.640 29.700 0.103 0.000 0.757 396 E HN -0.353 7.968 8.360 0.094 0.096 0.448 397 V N -3.162 116.814 119.914 0.103 0.000 2.392 397 V HA -0.400 3.803 4.120 0.139 0.000 0.249 397 V C 1.782 177.964 176.094 0.148 0.000 1.059 397 V CA 3.472 65.830 62.300 0.098 0.000 1.051 397 V CB -0.263 31.554 31.823 -0.010 0.000 0.658 397 V HN 0.318 8.433 8.190 0.067 0.115 0.455 398 E N -1.195 119.066 120.200 0.102 0.000 2.077 398 E HA -0.281 4.121 4.350 0.086 0.000 0.193 398 E C 0.945 177.611 176.600 0.110 0.000 0.989 398 E CA 2.470 58.924 56.400 0.090 0.000 0.800 398 E CB 0.271 30.006 29.700 0.058 0.000 0.746 398 E HN -0.344 7.971 8.360 0.079 0.093 0.452 399 E N -4.371 115.897 120.200 0.112 0.000 2.489 399 E HA -0.067 4.322 4.350 0.064 0.000 0.193 399 E C -0.010 176.655 176.600 0.107 0.000 1.057 399 E CA -0.354 56.098 56.400 0.086 0.000 0.866 399 E CB 0.727 30.461 29.700 0.058 0.000 0.916 399 E HN -0.581 7.755 8.360 0.111 0.091 0.500 400 F N 1.688 121.652 119.950 0.024 0.000 2.579 400 F HA -0.235 4.305 4.527 0.022 0.000 0.397 400 F C 0.607 176.414 175.800 0.011 0.000 1.027 400 F CA 1.131 59.149 58.000 0.030 0.000 1.217 400 F CB 0.590 39.632 39.000 0.071 0.000 0.986 400 F HN -0.508 7.763 8.300 0.301 0.210 0.551 401 V N 7.864 127.362 119.914 -0.693 0.000 2.277 401 V HA -0.329 3.614 4.120 -0.294 0.000 0.253 401 V C 0.614 176.428 176.094 -0.466 0.000 1.067 401 V CA 1.985 63.959 62.300 -0.544 0.000 1.047 401 V CB 0.066 31.551 31.823 -0.562 0.000 0.649 401 V HN 0.164 7.909 8.190 -0.741 0.000 0.447 402 G N -3.297 105.023 108.800 -0.799 0.000 2.157 402 G HA2 -0.193 4.028 3.960 0.435 0.000 0.118 402 G HA3 -0.193 3.750 3.960 -0.027 0.000 0.118 402 G C -1.335 173.561 174.900 -0.007 0.000 1.032 402 G CA -0.488 44.576 45.100 -0.060 0.000 0.697 402 G HN -0.288 6.667 8.290 -2.218 0.005 0.495 403 K N -0.594 119.693 120.400 -0.189 0.000 2.581 403 K HA 0.193 4.523 4.320 0.016 0.000 0.249 403 K C -0.412 176.237 176.600 0.082 0.000 0.966 403 K CA -1.447 54.813 56.287 -0.045 0.000 0.811 403 K CB 2.190 34.608 32.500 -0.136 0.000 1.223 403 K HN -0.480 7.224 8.250 -0.911 0.000 0.438 404 K N 4.834 125.228 120.400 -0.011 0.000 2.360 404 K HA -0.309 3.871 4.320 -0.233 0.000 0.201 404 K C 0.501 177.148 176.600 0.079 0.000 1.046 404 K CA 3.092 59.309 56.287 -0.117 0.000 0.945 404 K CB -0.263 32.079 32.500 -0.263 0.000 0.750 404 K HN 0.696 8.909 8.250 -0.062 0.000 0.464 405 T N -6.767 107.801 114.554 0.024 0.000 2.995 405 T HA -0.183 4.306 4.350 0.232 0.000 0.269 405 T C 0.799 175.356 174.700 -0.238 0.000 1.091 405 T CA 1.498 63.622 62.100 0.040 0.000 1.128 405 T CB -0.689 68.192 68.868 0.023 0.000 0.891 405 T HN -0.505 7.668 8.240 -0.010 0.061 0.492 406 D N 2.974 123.178 120.400 -0.327 0.000 2.372 406 D HA 0.018 4.371 4.640 -0.478 0.000 0.243 406 D C 0.775 176.512 176.300 -0.940 0.000 1.121 406 D CA 0.092 53.791 54.000 -0.501 0.000 0.898 406 D CB 2.067 42.638 40.800 -0.383 0.000 1.202 406 D HN -0.457 7.645 8.370 -0.191 0.153 0.428 407 K N 5.221 125.031 120.400 -0.984 0.000 2.209 407 K HA -0.349 2.742 4.320 -2.049 0.000 0.204 407 K C 1.186 177.601 176.600 -0.308 0.000 1.048 407 K CA 2.910 58.621 56.287 -0.959 0.000 0.940 407 K CB 0.002 32.289 32.500 -0.354 0.000 0.729 407 K HN 0.459 8.302 8.250 -0.679 0.000 0.451 408 A N -1.249 121.482 122.820 -0.149 0.000 1.873 408 A HA -0.293 4.071 4.320 0.073 0.000 0.218 408 A C 1.836 179.565 177.584 0.241 0.000 1.193 408 A CA 3.044 55.141 52.037 0.101 0.000 0.629 408 A CB -1.106 17.992 19.000 0.163 0.000 0.826 408 A HN -0.384 7.871 8.150 -0.235 -0.246 0.447 409 Y N -1.472 118.979 120.300 0.251 0.000 2.207 409 Y HA -0.389 4.157 4.550 -0.007 0.000 0.287 409 Y C 1.446 177.469 175.900 0.205 0.000 1.156 409 Y CA 3.854 62.046 58.100 0.153 0.000 1.182 409 Y CB -0.006 38.562 38.460 0.180 0.000 0.979 409 Y HN -0.755 7.833 8.280 0.513 0.000 0.521 410 W N -2.659 118.766 121.300 0.207 0.000 2.329 410 W HA -0.389 4.328 4.660 0.094 0.000 0.324 410 W C 2.303 178.832 176.519 0.017 0.000 1.222 410 W CA 2.270 59.673 57.345 0.097 0.000 1.270 410 W CB -0.963 28.559 29.460 0.104 0.000 1.167 410 W HN -0.615 7.521 8.180 0.090 0.098 0.467 411 L N -4.121 117.269 121.223 0.279 0.000 2.191 411 L HA -0.232 4.191 4.340 0.138 0.000 0.212 411 L C 2.216 179.121 176.870 0.059 0.000 1.103 411 L CA 3.370 58.297 54.840 0.144 0.000 0.769 411 L CB -1.148 40.986 42.059 0.124 0.000 0.908 411 L HN -0.044 8.373 8.230 0.312 0.000 0.438 412 L N 0.457 121.690 121.223 0.016 0.000 1.943 412 L HA -0.518 3.800 4.340 -0.037 0.000 0.215 412 L C 2.392 179.176 176.870 -0.142 0.000 1.074 412 L CA 3.703 58.489 54.840 -0.091 0.000 0.759 412 L CB -0.700 41.223 42.059 -0.226 0.000 0.888 412 L HN 0.375 8.421 8.230 0.060 0.220 0.433 413 E N -2.395 117.660 120.200 -0.242 0.000 2.110 413 E HA -0.470 3.759 4.350 -0.203 0.000 0.193 413 E C 2.528 179.083 176.600 -0.074 0.000 0.988 413 E CA 3.518 59.801 56.400 -0.196 0.000 0.804 413 E CB -0.285 29.273 29.700 -0.238 0.000 0.745 413 E HN -0.154 8.003 8.360 -0.339 0.000 0.458 414 E N -0.269 119.918 120.200 -0.022 0.000 2.012 414 E HA -0.365 3.986 4.350 0.001 0.000 0.197 414 E C 2.317 178.919 176.600 0.003 0.000 1.007 414 E CA 3.121 59.525 56.400 0.007 0.000 0.816 414 E CB -0.149 29.578 29.700 0.045 0.000 0.762 414 E HN -0.173 8.172 8.360 -0.006 0.011 0.451 415 M N -0.193 119.413 119.600 0.011 0.000 2.149 415 M HA -0.314 4.178 4.480 0.021 0.000 0.261 415 M C 2.133 178.436 176.300 0.005 0.000 1.064 415 M CA 2.811 58.121 55.300 0.016 0.000 1.102 415 M CB -0.378 32.239 32.600 0.030 0.000 1.369 415 M HN 0.015 8.202 8.290 0.017 0.114 0.408 416 L N -1.119 120.094 121.223 -0.017 0.000 2.017 416 L HA -0.369 3.964 4.340 -0.012 0.000 0.208 416 L C 2.083 178.940 176.870 -0.021 0.000 1.073 416 L CA 3.694 58.518 54.840 -0.026 0.000 0.745 416 L CB -0.978 41.045 42.059 -0.059 0.000 0.894 416 L HN 0.202 8.336 8.230 -0.030 0.077 0.432 417 T N 1.210 115.750 114.554 -0.024 0.000 2.674 417 T HA -0.499 3.839 4.350 -0.019 0.000 0.265 417 T C 1.747 176.442 174.700 -0.008 0.000 1.039 417 T CA 5.521 67.611 62.100 -0.017 0.000 1.150 417 T CB -0.447 68.411 68.868 -0.017 0.000 0.864 417 T HN 0.490 8.594 8.240 -0.031 0.117 0.427 418 K N 1.092 121.490 120.400 -0.003 0.000 2.063 418 K HA -0.424 3.896 4.320 -0.001 0.000 0.208 418 K C 2.232 178.834 176.600 0.005 0.000 1.048 418 K CA 3.469 59.757 56.287 0.002 0.000 0.928 418 K CB 0.033 32.537 32.500 0.007 0.000 0.713 418 K HN -0.226 8.023 8.250 -0.003 0.000 0.442 419 E N -0.131 120.075 120.200 0.009 0.000 2.085 419 E HA -0.300 4.063 4.350 0.021 0.000 0.194 419 E C 2.233 178.838 176.600 0.008 0.000 0.994 419 E CA 3.058 59.467 56.400 0.015 0.000 0.801 419 E CB -0.359 29.354 29.700 0.022 0.000 0.743 419 E HN -0.284 8.081 8.360 0.008 0.000 0.453 420 L N -0.380 120.843 121.223 0.001 0.000 1.994 420 L HA -0.349 3.990 4.340 -0.001 0.000 0.208 420 L C 2.084 178.953 176.870 -0.002 0.000 1.071 420 L CA 3.186 58.024 54.840 -0.002 0.000 0.745 420 L CB -0.035 42.020 42.059 -0.008 0.000 0.892 420 L HN -0.063 8.166 8.230 -0.002 0.000 0.431 421 L N -2.727 118.495 121.223 -0.003 0.000 2.131 421 L HA -0.484 3.854 4.340 -0.004 0.000 0.210 421 L C 2.115 178.983 176.870 -0.003 0.000 1.092 421 L CA 3.554 58.392 54.840 -0.003 0.000 0.759 421 L CB -0.362 41.695 42.059 -0.004 0.000 0.903 421 L HN -0.125 8.103 8.230 -0.003 0.000 0.435 422 E N -0.553 119.646 120.200 -0.001 0.000 2.006 422 E HA -0.298 4.048 4.350 -0.006 0.000 0.192 422 E C 2.480 179.079 176.600 -0.001 0.000 0.993 422 E CA 3.419 59.817 56.400 -0.003 0.000 0.808 422 E CB 0.251 29.951 29.700 -0.000 0.000 0.764 422 E HN -0.392 7.851 8.360 0.001 0.118 0.449 423 L N -4.210 117.016 121.223 0.005 0.000 2.187 423 L HA -0.324 4.021 4.340 0.008 0.000 0.213 423 L C 1.848 178.720 176.870 0.003 0.000 1.100 423 L CA 3.438 58.282 54.840 0.007 0.000 0.765 423 L CB -0.690 41.376 42.059 0.012 0.000 0.904 423 L HN -0.108 8.127 8.230 0.008 0.000 0.437 424 D N -1.297 119.103 120.400 0.000 0.000 2.265 424 D HA -0.297 4.342 4.640 -0.001 0.000 0.208 424 D C 1.165 177.464 176.300 -0.002 0.000 0.977 424 D CA 2.500 56.500 54.000 -0.001 0.000 0.871 424 D CB -0.053 40.745 40.800 -0.002 0.000 0.925 424 D HN -0.077 8.265 8.370 0.000 0.028 0.485 425 S N -0.806 114.892 115.700 -0.003 0.000 2.582 425 S HA 0.049 4.517 4.470 -0.003 0.000 0.249 425 S C -0.910 173.688 174.600 -0.003 0.000 1.072 425 S CA -0.136 58.062 58.200 -0.004 0.000 1.115 425 S CB -0.106 63.091 63.200 -0.006 0.000 0.790 425 S HN -0.445 7.697 8.310 -0.003 0.166 0.459 426 V N 2.146 122.060 119.914 -0.001 0.000 2.607 426 V HA -0.069 4.051 4.120 0.000 0.000 0.289 426 V C -1.437 174.657 176.094 0.000 0.000 1.053 426 V CA -0.874 61.426 62.300 0.001 0.000 0.996 426 V CB 1.478 33.304 31.823 0.004 0.000 0.995 426 V HN -0.732 7.359 8.190 -0.000 0.099 0.476 427 E N 7.986 128.187 120.200 0.001 0.000 2.073 427 E HA 0.279 4.629 4.350 -0.000 0.000 0.269 427 E C -0.864 175.737 176.600 0.001 0.000 0.917 427 E CA -0.276 56.124 56.400 0.000 0.000 0.757 427 E CB 0.350 30.050 29.700 -0.001 0.000 1.111 427 E HN 0.161 8.521 8.360 0.001 0.000 0.410 428 T N 5.690 120.245 114.554 0.001 0.000 3.004 428 T HA 0.047 4.398 4.350 0.002 0.000 0.243 428 T C 0.988 175.689 174.700 0.001 0.000 1.020 428 T CA 0.025 62.126 62.100 0.002 0.000 1.145 428 T CB 0.317 69.186 68.868 0.001 0.000 0.876 428 T HN 0.236 8.477 8.240 0.001 0.000 0.449 429 G N 1.233 110.034 108.800 0.000 0.000 2.258 429 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.274 429 G HA3 -0.203 3.758 3.960 0.000 0.000 0.274 429 G C -0.351 174.549 174.900 0.000 0.000 1.021 429 G CA 0.259 45.359 45.100 0.000 0.000 0.798 429 G HN 0.039 8.329 8.290 0.000 0.000 0.507 430 G N -2.361 106.439 108.800 0.000 0.000 2.754 430 G HA2 -0.362 3.598 3.960 0.000 0.000 0.215 430 G HA3 -0.362 3.598 3.960 0.000 0.000 0.215 430 G C -1.265 173.635 174.900 0.001 0.000 1.121 430 G CA -0.363 44.737 45.100 0.000 0.000 0.954 430 G HN -0.450 7.805 8.290 0.000 0.034 0.511 431 Q N -0.184 119.616 119.800 0.001 0.000 2.325 431 Q HA 0.272 4.613 4.340 0.001 0.000 0.270 431 Q C -1.063 174.937 176.000 0.001 0.000 1.020 431 Q CA -1.352 54.452 55.803 0.001 0.000 0.785 431 Q CB 2.783 31.523 28.738 0.002 0.000 1.259 431 Q HN -0.379 7.891 8.270 0.001 0.000 0.452 432 D N 5.504 125.904 120.400 0.000 0.000 2.123 432 D HA -0.342 4.298 4.640 -0.001 0.000 0.196 432 D C 1.222 177.522 176.300 -0.000 0.000 0.992 432 D CA 3.625 57.625 54.000 -0.000 0.000 0.833 432 D CB -0.087 40.713 40.800 -0.001 0.000 0.954 432 D HN 0.601 8.971 8.370 0.000 0.000 0.455 433 S N -0.790 114.910 115.700 0.000 0.000 2.351 433 S HA -0.354 4.116 4.470 -0.001 0.000 0.220 433 S C 1.614 176.214 174.600 0.001 0.000 1.035 433 S CA 3.820 62.020 58.200 0.000 0.000 1.031 433 S CB -0.375 62.826 63.200 0.001 0.000 0.928 433 S HN 0.290 8.600 8.310 0.001 0.000 0.433 434 V N 1.016 120.932 119.914 0.002 0.000 2.392 434 V HA -0.381 3.741 4.120 0.004 0.000 0.249 434 V C 2.086 178.181 176.094 0.001 0.000 1.059 434 V CA 3.439 65.740 62.300 0.003 0.000 1.051 434 V CB -0.974 30.851 31.823 0.004 0.000 0.658 434 V HN -0.012 8.179 8.190 0.003 0.000 0.455 435 R N -0.322 120.178 120.500 0.000 0.000 2.082 435 R HA -0.413 3.927 4.340 -0.001 0.000 0.234 435 R C 2.115 178.414 176.300 -0.002 0.000 1.136 435 R CA 4.221 60.320 56.100 -0.001 0.000 0.935 435 R CB -0.576 29.724 30.300 -0.001 0.000 0.842 435 R HN 0.112 8.285 8.270 0.000 0.098 0.430 436 Q N -0.909 118.890 119.800 -0.002 0.000 2.061 436 Q HA -0.365 3.973 4.340 -0.004 0.000 0.204 436 Q C 2.243 178.241 176.000 -0.004 0.000 0.984 436 Q CA 3.397 59.198 55.803 -0.004 0.000 0.846 436 Q CB 0.002 28.738 28.738 -0.004 0.000 0.902 436 Q HN -0.149 8.120 8.270 -0.002 0.000 0.421 437 A N -1.643 121.175 122.820 -0.003 0.000 1.933 437 A HA -0.350 3.966 4.320 -0.007 0.000 0.218 437 A C 1.635 179.217 177.584 -0.003 0.000 1.175 437 A CA 3.197 55.232 52.037 -0.004 0.000 0.628 437 A CB -0.597 18.402 19.000 -0.001 0.000 0.814 437 A HN 0.090 8.238 8.150 -0.002 0.000 0.444 438 R N -0.973 119.526 120.500 -0.001 0.000 2.082 438 R HA -0.353 3.987 4.340 0.000 0.000 0.234 438 R C 2.181 178.479 176.300 -0.003 0.000 1.136 438 R CA 3.442 59.541 56.100 -0.001 0.000 0.935 438 R CB -0.315 29.985 30.300 -0.000 0.000 0.842 438 R HN 0.331 8.391 8.270 -0.001 0.209 0.430 439 K N -1.663 118.735 120.400 -0.004 0.000 2.032 439 K HA -0.395 3.922 4.320 -0.004 0.000 0.209 439 K C 2.413 179.009 176.600 -0.006 0.000 1.048 439 K CA 3.668 59.953 56.287 -0.005 0.000 0.927 439 K CB -0.206 32.291 32.500 -0.004 0.000 0.712 439 K HN -0.206 8.042 8.250 -0.003 0.000 0.441 440 E N -1.001 119.195 120.200 -0.007 0.000 2.085 440 E HA -0.318 4.026 4.350 -0.010 0.000 0.194 440 E C 2.067 178.660 176.600 -0.011 0.000 0.994 440 E CA 2.825 59.219 56.400 -0.010 0.000 0.801 440 E CB -0.469 29.224 29.700 -0.012 0.000 0.743 440 E HN -0.232 8.124 8.360 -0.007 0.000 0.453 441 A N -0.399 122.416 122.820 -0.009 0.000 1.877 441 A HA -0.349 3.964 4.320 -0.012 0.000 0.216 441 A C 1.980 179.559 177.584 -0.009 0.000 1.186 441 A CA 3.407 55.439 52.037 -0.009 0.000 0.620 441 A CB -0.499 18.499 19.000 -0.004 0.000 0.822 441 A HN 0.233 8.191 8.150 -0.007 0.188 0.443 442 V N -1.779 118.131 119.914 -0.007 0.000 2.407 442 V HA -0.565 3.551 4.120 -0.008 0.000 0.248 442 V C 1.889 177.977 176.094 -0.009 0.000 1.055 442 V CA 4.180 66.475 62.300 -0.008 0.000 1.049 442 V CB -0.413 31.406 31.823 -0.006 0.000 0.662 442 V HN -0.014 8.172 8.190 -0.006 0.000 0.455 443 C N 0.412 119.706 119.300 -0.009 0.000 2.432 443 C HA -0.393 4.061 4.460 -0.009 0.000 0.277 443 C C 2.312 177.294 174.990 -0.013 0.000 1.249 443 C CA 4.749 63.761 59.018 -0.010 0.000 1.725 443 C CB -1.010 26.724 27.740 -0.010 0.000 2.028 443 C HN 0.073 8.214 8.230 -0.009 0.084 0.477 444 K N -0.140 120.251 120.400 -0.015 0.000 1.973 444 K HA -0.361 3.947 4.320 -0.019 0.000 0.212 444 K C 2.333 178.921 176.600 -0.020 0.000 1.047 444 K CA 3.963 60.239 56.287 -0.019 0.000 0.937 444 K CB -0.011 32.475 32.500 -0.023 0.000 0.721 444 K HN -0.308 7.934 8.250 -0.015 0.000 0.440 445 I N -2.659 117.900 120.570 -0.019 0.000 2.145 445 I HA -0.571 3.585 4.170 -0.025 0.000 0.244 445 I C 1.914 178.016 176.117 -0.024 0.000 1.075 445 I CA 3.867 65.154 61.300 -0.021 0.000 1.332 445 I CB -0.845 37.145 38.000 -0.016 0.000 1.033 445 I HN -0.033 8.167 8.210 -0.017 0.000 0.410 446 Q N -0.658 119.131 119.800 -0.018 0.000 2.167 446 Q HA -0.412 3.917 4.340 -0.018 0.000 0.202 446 Q C 2.009 177.999 176.000 -0.017 0.000 0.970 446 Q CA 3.070 58.864 55.803 -0.016 0.000 0.855 446 Q CB 0.061 28.792 28.738 -0.011 0.000 0.911 446 Q HN -0.123 8.138 8.270 -0.015 0.000 0.438 447 A N 0.635 123.445 122.820 -0.017 0.000 1.873 447 A HA -0.263 4.050 4.320 -0.011 0.000 0.215 447 A C 1.585 179.157 177.584 -0.020 0.000 1.186 447 A CA 3.236 55.264 52.037 -0.015 0.000 0.616 447 A CB -0.632 18.359 19.000 -0.014 0.000 0.823 447 A HN 0.208 8.110 8.150 -0.017 0.238 0.442 448 I N -1.060 119.494 120.570 -0.027 0.000 2.226 448 I HA -0.464 3.687 4.170 -0.031 0.000 0.245 448 I C 1.278 177.361 176.117 -0.056 0.000 1.100 448 I CA 3.575 64.852 61.300 -0.038 0.000 1.374 448 I CB 0.363 38.338 38.000 -0.042 0.000 1.057 448 I HN 0.505 8.587 8.210 -0.026 0.113 0.413 449 L N -0.483 120.707 121.223 -0.054 0.000 2.017 449 L HA -0.448 3.828 4.340 -0.107 0.000 0.208 449 L C 1.875 178.725 176.870 -0.034 0.000 1.073 449 L CA 3.813 58.615 54.840 -0.064 0.000 0.745 449 L CB -0.623 41.407 42.059 -0.049 0.000 0.894 449 L HN -0.124 8.080 8.230 -0.044 0.000 0.432 450 E N -1.054 119.135 120.200 -0.018 0.000 2.077 450 E HA -0.435 3.918 4.350 0.005 0.000 0.193 450 E C 2.408 179.009 176.600 0.003 0.000 0.989 450 E CA 3.555 59.954 56.400 -0.002 0.000 0.800 450 E CB -0.269 29.430 29.700 -0.002 0.000 0.746 450 E HN -0.187 8.161 8.360 -0.020 0.000 0.452 451 K N -0.467 119.930 120.400 -0.006 0.000 2.057 451 K HA -0.312 4.012 4.320 0.008 0.000 0.207 451 K C 2.697 179.299 176.600 0.003 0.000 1.049 451 K CA 3.333 59.620 56.287 -0.000 0.000 0.931 451 K CB -0.104 32.393 32.500 -0.005 0.000 0.714 451 K HN -0.321 7.921 8.250 -0.014 0.000 0.440 452 L N -1.360 119.853 121.223 -0.018 0.000 2.017 452 L HA -0.408 3.905 4.340 -0.045 0.000 0.208 452 L C 1.273 178.218 176.870 0.125 0.000 1.073 452 L CA 3.449 58.291 54.840 0.005 0.000 0.745 452 L CB 0.078 42.058 42.059 -0.132 0.000 0.894 452 L HN -0.146 8.061 8.230 -0.039 0.000 0.432 453 E N -2.067 118.200 120.200 0.113 0.000 2.085 453 E HA -0.371 4.212 4.350 0.182 -0.123 0.194 453 E C 3.192 179.821 176.600 0.048 0.000 0.994 453 E CA 2.779 59.246 56.400 0.112 0.000 0.801 453 E CB -0.004 29.742 29.700 0.076 0.000 0.743 453 E HN -0.393 8.003 8.360 0.060 0.000 0.453 454 K N -0.939 119.481 120.400 0.034 0.000 2.097 454 K HA -0.184 4.148 4.320 0.020 0.000 0.205 454 K C 1.669 178.284 176.600 0.024 0.000 1.050 454 K CA 2.341 58.642 56.287 0.024 0.000 0.938 454 K CB 0.177 32.689 32.500 0.020 0.000 0.718 454 K HN -0.340 7.930 8.250 0.033 0.000 0.442 455 K N -1.970 118.448 120.400 0.031 0.000 2.577 455 K HA 0.102 4.453 4.320 0.052 0.000 0.210 455 K C -1.648 174.978 176.600 0.043 0.000 1.048 455 K CA -0.782 55.536 56.287 0.051 0.000 1.188 455 K CB 0.362 32.910 32.500 0.080 0.000 0.910 455 K HN -0.334 7.829 8.250 0.030 0.105 0.483 456 G N 0.000 108.785 108.800 -0.025 0.000 0.000 456 G HA2 0.000 nan 3.960 nan 0.000 0.000 456 G HA3 0.000 3.762 3.960 -0.331 0.000 0.000 456 G CA 0.000 45.015 45.100 -0.141 0.000 0.000 456 G HN 0.000 8.096 8.290 -0.009 0.189 0.000