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 2jgx_1_A DATA FIRST_RESID 386 DATA SEQUENCE LRKcYFPYLE NGYNQNYGRK FVQGKSIDVA cHPGYALPKA QTTVTcMENG DATA SEQUENCE WSPTPRcIRV K 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 386 L HA 0.000 4.327 4.340 -0.022 0.000 0.249 386 L C 0.000 176.855 176.870 -0.025 0.000 1.165 386 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 386 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 387 R N 2.138 122.615 120.500 -0.038 0.000 2.606 387 R HA 0.371 4.691 4.340 -0.033 0.000 0.249 387 R C -1.172 175.093 176.300 -0.059 0.000 1.127 387 R CA -0.945 55.127 56.100 -0.045 0.000 1.133 387 R CB 2.224 32.492 30.300 -0.055 0.000 1.243 387 R HN -0.167 8.077 8.270 -0.043 0.000 0.558 388 K N -0.360 120.006 120.400 -0.056 0.000 2.575 388 K HA 0.574 5.011 4.320 -0.068 -0.158 0.236 388 K C -0.889 175.670 176.600 -0.068 0.000 0.976 388 K CA -1.917 54.337 56.287 -0.054 0.000 0.985 388 K CB -0.027 32.462 32.500 -0.019 0.000 1.198 388 K HN 0.077 8.300 8.250 -0.044 0.000 0.464 389 c N 3.579 122.050 118.600 -0.214 0.000 2.590 389 c HA -0.063 4.672 4.570 -0.250 -0.315 0.411 389 c C 0.450 174.574 174.090 0.056 0.000 1.420 389 c CA 0.805 56.919 56.329 -0.357 0.000 1.643 389 c CB -2.019 39.680 42.510 -1.351 0.000 2.528 389 c HN 0.085 8.149 8.230 -0.276 0.000 0.606 390 Y N 6.117 126.485 120.300 0.113 0.000 2.316 390 Y HA 0.277 5.142 4.550 0.270 -0.153 0.331 390 Y C -0.613 175.666 175.900 0.631 0.000 1.083 390 Y CA -1.596 56.677 58.100 0.288 0.000 1.206 390 Y CB 1.786 40.337 38.460 0.152 0.000 1.195 390 Y HN -0.077 8.589 8.280 0.254 -0.234 0.497 391 F N 10.529 130.459 119.950 -0.033 0.000 2.445 391 F HA 0.317 5.113 4.527 0.448 0.000 0.359 391 F C -1.966 173.720 175.800 -0.189 0.000 1.101 391 F CA -1.790 56.258 58.000 0.080 0.000 1.177 391 F CB 1.654 40.702 39.000 0.080 0.000 1.110 391 F HN 0.576 8.870 8.300 -0.011 0.000 0.522 392 P HA 0.096 4.769 4.420 0.422 0.000 0.284 392 P C -2.120 175.284 177.300 0.172 0.000 1.292 392 P CA -1.552 61.618 63.100 0.117 0.000 0.800 392 P CB 1.186 32.904 31.700 0.030 0.000 1.188 393 Y N -0.335 119.982 120.300 0.029 0.000 2.336 393 Y HA -0.021 4.358 4.550 -0.285 0.000 0.335 393 Y C -1.365 174.427 175.900 -0.181 0.000 1.046 393 Y CA -0.103 57.847 58.100 -0.251 0.000 1.198 393 Y CB 0.646 38.823 38.460 -0.472 0.000 1.182 393 Y HN -0.133 8.345 8.280 0.330 0.000 0.502 394 L N 7.712 128.469 121.223 -0.776 0.000 2.260 394 L HA 0.196 4.213 4.340 -0.539 0.000 0.289 394 L C 0.988 177.184 176.870 -1.124 0.000 1.057 394 L CA -1.489 52.919 54.840 -0.719 0.000 0.811 394 L CB -0.708 41.110 42.059 -0.400 0.000 1.184 394 L HN 0.445 8.331 8.230 -0.573 0.000 0.429 395 E N 6.384 126.091 120.200 -0.822 0.000 2.106 395 E HA -0.273 3.694 4.350 -0.639 0.000 0.192 395 E C -0.234 176.065 176.600 -0.501 0.000 0.984 395 E CA 2.461 58.520 56.400 -0.568 0.000 0.806 395 E CB 0.347 29.897 29.700 -0.249 0.000 0.750 395 E HN 0.619 8.638 8.360 -0.568 0.000 0.458 396 N N -2.624 115.743 118.700 -0.556 0.000 2.338 396 N HA 0.177 4.476 4.740 -0.735 0.000 0.251 396 N C -1.564 173.657 175.510 -0.481 0.000 1.199 396 N CA -0.172 52.449 53.050 -0.715 0.000 0.879 396 N CB 1.172 38.934 38.487 -1.208 0.000 1.159 396 N HN 0.002 8.057 8.380 -0.517 0.015 0.514 397 G N -1.806 106.769 108.800 -0.375 0.000 2.672 397 G HA2 0.515 4.334 3.960 -0.236 0.000 0.292 397 G HA3 0.515 4.289 3.960 -0.310 0.000 0.292 397 G C -2.358 172.356 174.900 -0.311 0.000 1.375 397 G CA -0.088 44.831 45.100 -0.301 0.000 0.890 397 G HN -0.811 7.031 8.290 -0.458 0.173 0.476 398 Y N -1.422 118.863 120.300 -0.025 0.000 2.539 398 Y HA -0.022 4.527 4.550 -0.003 0.000 0.352 398 Y C 0.594 176.507 175.900 0.022 0.000 1.004 398 Y CA -0.339 57.747 58.100 -0.024 0.000 1.278 398 Y CB -0.386 38.032 38.460 -0.071 0.000 1.136 398 Y HN 0.613 8.681 8.280 -0.175 0.107 0.528 399 N N 5.115 123.919 118.700 0.172 0.000 3.111 399 N HA -0.009 4.937 4.740 0.342 0.000 0.302 399 N C 0.612 176.257 175.510 0.225 0.000 1.317 399 N CA -0.364 52.832 53.050 0.243 0.000 1.151 399 N CB -1.404 37.209 38.487 0.210 0.000 1.456 399 N HN 0.701 9.169 8.380 0.147 0.000 0.547 400 Q N 0.051 119.922 119.800 0.118 0.000 2.170 400 Q HA -0.344 4.038 4.340 0.069 0.000 0.203 400 Q C 0.516 176.493 176.000 -0.039 0.000 0.976 400 Q CA 3.337 59.160 55.803 0.033 0.000 0.858 400 Q CB 0.070 28.794 28.738 -0.025 0.000 0.907 400 Q HN 0.027 8.275 8.270 0.126 0.098 0.433 401 N N -4.161 114.402 118.700 -0.228 0.000 2.236 401 N HA 0.047 4.666 4.740 -0.202 0.000 0.196 401 N C -1.177 174.245 175.510 -0.146 0.000 1.114 401 N CA -0.890 51.900 53.050 -0.433 0.000 0.859 401 N CB 0.590 38.353 38.487 -1.207 0.000 0.982 401 N HN -0.035 8.159 8.380 -0.257 0.031 0.493 402 Y N 2.166 122.521 120.300 0.091 0.000 2.650 402 Y HA -0.348 4.628 4.550 0.402 -0.184 0.331 402 Y C 0.914 176.868 175.900 0.089 0.000 1.165 402 Y CA 2.243 60.489 58.100 0.244 0.000 1.473 402 Y CB -0.588 38.041 38.460 0.282 0.000 1.224 402 Y HN -0.833 7.435 8.280 0.304 0.194 0.533 403 G N 7.745 116.208 108.800 -0.561 0.000 2.231 403 G HA2 -0.287 3.546 3.960 -0.211 0.000 0.206 403 G HA3 -0.287 3.545 3.960 -0.214 0.000 0.206 403 G C -0.994 173.844 174.900 -0.103 0.000 0.996 403 G CA -0.419 44.489 45.100 -0.321 0.000 0.645 403 G HN -0.025 7.819 8.290 -0.743 0.000 0.498 404 R N 1.145 121.560 120.500 -0.141 0.000 2.532 404 R HA 0.156 4.407 4.340 -0.148 0.000 0.272 404 R C -1.393 174.844 176.300 -0.106 0.000 1.032 404 R CA -0.720 55.290 56.100 -0.151 0.000 1.089 404 R CB 1.477 31.654 30.300 -0.205 0.000 1.098 404 R HN -0.104 8.019 8.270 -0.134 0.067 0.526 405 K N 0.195 120.428 120.400 -0.278 0.000 2.397 405 K HA 0.806 5.398 4.320 0.102 -0.211 0.253 405 K C -0.774 175.565 176.600 -0.435 0.000 0.932 405 K CA -0.935 55.270 56.287 -0.136 0.000 0.795 405 K CB 2.882 35.376 32.500 -0.010 0.000 1.159 405 K HN 0.087 8.094 8.250 -0.404 0.000 0.424 406 F N 3.150 123.138 119.950 0.063 0.000 2.563 406 F HA 0.207 4.755 4.527 0.035 0.000 0.316 406 F C -1.581 174.167 175.800 -0.087 0.000 1.076 406 F CA -1.261 56.745 58.000 0.011 0.000 0.921 406 F CB 3.915 42.963 39.000 0.080 0.000 1.209 406 F HN 0.705 9.112 8.300 0.178 0.000 0.462 407 V N -2.741 117.249 119.914 0.127 0.000 2.732 407 V HA -0.011 4.226 4.120 -0.007 -0.121 0.297 407 V C -0.722 175.369 176.094 -0.005 0.000 1.060 407 V CA -1.741 60.577 62.300 0.030 0.000 1.038 407 V CB 1.144 32.986 31.823 0.032 0.000 1.003 407 V HN 0.034 8.335 8.190 0.185 0.000 0.481 408 Q N 5.430 125.201 119.800 -0.048 0.000 2.300 408 Q HA -0.487 3.876 4.340 -0.109 -0.089 0.280 408 Q C 0.878 176.864 176.000 -0.022 0.000 1.033 408 Q CA 1.062 56.827 55.803 -0.064 0.000 0.903 408 Q CB 0.478 29.178 28.738 -0.062 0.000 1.195 408 Q HN -0.168 8.074 8.270 -0.047 0.000 0.386 409 G N 5.721 114.512 108.800 -0.016 0.000 2.145 409 G HA2 -0.363 3.602 3.960 0.008 0.000 0.176 409 G HA3 -0.363 3.602 3.960 0.009 0.000 0.176 409 G C -1.485 173.428 174.900 0.021 0.000 1.013 409 G CA -0.174 44.930 45.100 0.007 0.000 0.689 409 G HN 0.879 9.047 8.290 -0.032 0.102 0.506 410 K N -1.185 119.229 120.400 0.023 0.000 2.400 410 K HA 0.472 4.813 4.320 0.035 0.000 0.246 410 K C -1.777 174.850 176.600 0.046 0.000 0.995 410 K CA -2.117 54.192 56.287 0.036 0.000 0.840 410 K CB 4.001 36.541 32.500 0.067 0.000 1.293 410 K HN -0.680 7.573 8.250 0.004 0.000 0.445 411 S N -0.280 115.427 115.700 0.011 0.000 2.627 411 S HA 1.030 5.807 4.470 0.114 -0.239 0.283 411 S C -1.657 172.881 174.600 -0.103 0.000 1.127 411 S CA -2.208 56.004 58.200 0.019 0.000 0.863 411 S CB 2.446 65.656 63.200 0.018 0.000 1.121 411 S HN 0.148 8.451 8.310 -0.011 0.000 0.479 412 I N 1.658 122.159 120.570 -0.115 0.000 2.785 412 I HA 0.185 4.240 4.170 -0.192 0.000 0.293 412 I C -2.628 173.390 176.117 -0.165 0.000 1.446 412 I CA -0.670 60.492 61.300 -0.230 0.000 1.028 412 I CB 4.518 42.206 38.000 -0.521 0.000 1.349 412 I HN 0.223 8.411 8.210 -0.037 0.000 0.438 413 D N 6.407 126.722 120.400 -0.141 0.000 2.350 413 D HA 0.131 4.873 4.640 -0.067 -0.142 0.249 413 D C -0.586 175.652 176.300 -0.102 0.000 1.119 413 D CA 0.057 54.001 54.000 -0.093 0.000 0.886 413 D CB 0.990 41.750 40.800 -0.067 0.000 1.195 413 D HN 0.100 8.384 8.370 -0.145 0.000 0.437 414 V N 5.246 125.135 119.914 -0.041 0.000 2.357 414 V HA 0.178 4.299 4.120 0.001 0.000 0.281 414 V C -1.609 174.513 176.094 0.047 0.000 1.015 414 V CA -1.594 60.717 62.300 0.019 0.000 0.827 414 V CB 0.790 32.660 31.823 0.077 0.000 1.018 414 V HN 0.902 8.965 8.190 -0.029 0.110 0.432 415 A N 7.388 130.257 122.820 0.080 0.000 2.396 415 A HA 0.165 4.548 4.320 0.105 0.000 0.279 415 A C -0.635 177.074 177.584 0.208 0.000 1.165 415 A CA -0.371 51.759 52.037 0.155 0.000 0.824 415 A CB 0.202 19.302 19.000 0.166 0.000 1.100 415 A HN 0.215 8.401 8.150 0.061 0.000 0.516 416 c N 2.556 121.224 118.600 0.113 0.000 2.345 416 c HA 0.096 4.586 4.570 -0.133 0.000 0.370 416 c C -0.108 173.994 174.090 0.021 0.000 1.209 416 c CA -0.838 55.494 56.329 0.005 0.000 2.133 416 c CB 2.110 44.657 42.510 0.060 0.000 2.293 416 c HN 0.500 8.795 8.230 0.107 0.000 0.544 417 H N -0.286 118.690 119.070 -0.156 0.000 2.757 417 H HA 0.032 4.613 4.556 0.041 0.000 0.370 417 H C -1.390 174.048 175.328 0.182 0.000 1.172 417 H CA -0.225 55.829 56.048 0.009 0.000 1.426 417 H CB -0.011 29.740 29.762 -0.018 0.000 1.438 417 H HN 0.026 8.339 8.280 0.056 0.000 0.612 418 P HA -0.173 4.301 4.420 0.090 0.000 0.257 418 P C -0.408 176.907 177.300 0.024 0.000 1.189 418 P CA 1.393 64.566 63.100 0.121 0.000 0.780 418 P CB -0.313 31.448 31.700 0.103 0.000 0.772 419 G N 1.663 110.428 108.800 -0.059 0.000 2.163 419 G HA2 -0.252 3.504 3.960 -0.340 0.000 0.213 419 G HA3 -0.252 3.602 3.960 -0.177 0.000 0.213 419 G C -1.479 173.139 174.900 -0.471 0.000 0.991 419 G CA -0.217 44.729 45.100 -0.257 0.000 0.653 419 G HN 0.156 8.445 8.290 -0.002 0.000 0.518 420 Y N 0.515 120.816 120.300 0.001 0.000 2.425 420 Y HA 0.812 5.602 4.550 -0.025 -0.255 0.344 420 Y C -2.043 173.847 175.900 -0.016 0.000 0.969 420 Y CA -1.633 56.456 58.100 -0.018 0.000 1.052 420 Y CB 2.688 41.127 38.460 -0.035 0.000 1.215 420 Y HN -0.201 8.075 8.280 0.089 0.057 0.451 421 A N -0.101 122.793 122.820 0.124 0.000 2.524 421 A HA 0.394 4.752 4.320 0.062 0.000 0.303 421 A C -3.340 174.266 177.584 0.036 0.000 1.195 421 A CA -0.808 51.266 52.037 0.061 0.000 0.651 421 A CB 2.700 21.719 19.000 0.032 0.000 1.323 421 A HN 0.834 9.066 8.150 0.136 0.000 0.479 422 L N -2.208 119.024 121.223 0.015 0.000 2.387 422 L HA 0.537 4.875 4.340 -0.003 0.000 0.266 422 L C -1.470 175.404 176.870 0.007 0.000 1.059 422 L CA -2.568 52.273 54.840 0.003 0.000 0.801 422 L CB 0.339 42.394 42.059 -0.006 0.000 1.223 422 L HN -0.268 7.971 8.230 0.015 0.000 0.456 423 P HA -0.152 4.273 4.420 0.009 0.000 0.267 423 P C -0.678 176.629 177.300 0.011 0.000 1.201 423 P CA 0.414 63.520 63.100 0.010 0.000 0.775 423 P CB 0.211 31.919 31.700 0.013 0.000 0.854 424 K N -2.898 117.507 120.400 0.009 0.000 3.160 424 K HA -0.439 3.885 4.320 0.007 0.000 0.280 424 K C -0.777 175.827 176.600 0.007 0.000 1.154 424 K CA 0.905 57.197 56.287 0.009 0.000 0.822 424 K CB -2.597 29.910 32.500 0.012 0.000 1.239 424 K HN 0.597 8.852 8.250 0.008 0.000 0.489 425 A N -6.612 116.211 122.820 0.005 0.000 2.816 425 A HA -0.422 3.899 4.320 0.002 0.000 0.270 425 A C -0.728 176.859 177.584 0.005 0.000 1.413 425 A CA 1.287 53.326 52.037 0.003 0.000 0.866 425 A CB -1.854 17.146 19.000 0.001 0.000 1.032 425 A HN -0.024 8.091 8.150 0.005 0.038 0.642 426 Q N -3.227 116.577 119.800 0.007 0.000 2.256 426 Q HA 0.020 4.364 4.340 0.006 0.000 0.232 426 Q C 0.070 176.073 176.000 0.005 0.000 0.965 426 Q CA -0.439 55.368 55.803 0.006 0.000 0.908 426 Q CB 1.309 30.053 28.738 0.010 0.000 1.209 426 Q HN -0.645 7.489 8.270 0.008 0.140 0.489 427 T N -1.652 112.903 114.554 0.002 0.000 3.004 427 T HA 0.088 4.441 4.350 0.005 0.000 0.266 427 T C -1.484 173.209 174.700 -0.011 0.000 0.986 427 T CA -0.314 61.786 62.100 0.000 0.000 0.902 427 T CB 0.523 69.393 68.868 0.002 0.000 1.118 427 T HN 0.259 8.499 8.240 0.001 0.000 0.522 428 T N 0.145 114.693 114.554 -0.010 0.000 2.855 428 T HA 0.753 5.247 4.350 -0.038 -0.167 0.281 428 T C -0.762 173.939 174.700 0.000 0.000 1.007 428 T CA -2.670 59.420 62.100 -0.018 0.000 1.009 428 T CB 2.442 71.303 68.868 -0.012 0.000 0.983 428 T HN -0.808 7.430 8.240 -0.003 0.000 0.455 429 V N -0.663 119.246 119.914 -0.007 0.000 2.547 429 V HA 0.413 4.583 4.120 0.082 0.000 0.299 429 V C -1.113 175.126 176.094 0.242 0.000 1.040 429 V CA -2.259 60.085 62.300 0.072 0.000 0.913 429 V CB 1.861 33.634 31.823 -0.083 0.000 0.992 429 V HN 0.893 9.053 8.190 -0.051 0.000 0.449 430 T N 6.568 121.301 114.554 0.298 0.000 2.749 430 T HA 0.265 4.936 4.350 0.215 -0.192 0.287 430 T C -0.724 174.166 174.700 0.317 0.000 0.970 430 T CA 0.117 62.371 62.100 0.257 0.000 0.980 430 T CB 0.294 69.241 68.868 0.131 0.000 0.924 430 T HN -0.023 8.369 8.240 0.253 0.000 0.456 431 c N 9.041 127.726 118.600 0.142 0.000 2.663 431 c HA -0.056 4.065 4.570 -0.747 0.000 0.398 431 c C -1.729 172.254 174.090 -0.178 0.000 1.356 431 c CA 0.846 56.971 56.329 -0.340 0.000 1.629 431 c CB -1.240 40.999 42.510 -0.452 0.000 2.402 431 c HN 0.982 9.191 8.230 0.171 0.125 0.598 432 M N 7.071 126.564 119.600 -0.179 0.000 2.378 432 M HA 0.274 4.698 4.480 -0.093 0.000 0.289 432 M C -1.564 174.672 176.300 -0.108 0.000 1.136 432 M CA -0.297 54.945 55.300 -0.096 0.000 0.917 432 M CB 4.582 37.171 32.600 -0.019 0.000 1.669 432 M HN 0.017 8.168 8.290 -0.232 0.000 0.461 433 E N 1.188 121.338 120.200 -0.083 0.000 2.162 433 E HA -0.530 3.785 4.350 -0.059 0.000 0.209 433 E C -0.037 176.513 176.600 -0.083 0.000 1.328 433 E CA 1.179 57.541 56.400 -0.064 0.000 0.712 433 E CB -2.289 27.393 29.700 -0.031 0.000 1.107 433 E HN 0.792 9.111 8.360 -0.069 0.000 0.347 434 N N -5.126 113.482 118.700 -0.155 0.000 2.927 434 N HA -0.394 4.306 4.740 -0.238 -0.103 0.215 434 N C -0.092 175.303 175.510 -0.191 0.000 0.868 434 N CA 2.385 55.332 53.050 -0.171 0.000 1.075 434 N CB -0.644 37.807 38.487 -0.060 0.000 0.989 434 N HN -0.084 8.159 8.380 -0.190 0.024 0.609 435 G N -3.160 105.578 108.800 -0.104 0.000 3.820 435 G HA2 0.092 4.085 3.960 0.055 0.000 0.293 435 G HA3 0.092 4.112 3.960 0.098 0.000 0.293 435 G C -1.617 173.367 174.900 0.141 0.000 1.152 435 G CA -1.002 44.119 45.100 0.034 0.000 0.921 435 G HN -0.304 7.799 8.290 -0.093 0.131 0.544 436 W N -2.323 119.000 121.300 0.038 0.000 3.088 436 W HA -0.507 4.339 4.660 0.041 -0.161 0.440 436 W C 0.583 177.110 176.519 0.014 0.000 1.852 436 W CA -0.070 57.291 57.345 0.026 0.000 0.461 436 W CB -2.177 27.285 29.460 0.002 0.000 2.859 436 W HN -0.741 7.096 8.180 -0.440 0.079 0.420 437 S N 5.447 121.275 115.700 0.213 0.000 2.389 437 S HA -0.315 4.207 4.470 0.087 0.000 0.229 437 S C -0.262 174.408 174.600 0.117 0.000 1.048 437 S CA 4.795 63.070 58.200 0.126 0.000 1.117 437 S CB -1.581 61.679 63.200 0.101 0.000 1.020 437 S HN 0.594 8.931 8.310 0.209 0.098 0.430 438 P HA 0.157 4.613 4.420 0.061 0.000 0.251 438 P C -1.242 176.097 177.300 0.065 0.000 1.223 438 P CA -0.424 62.722 63.100 0.077 0.000 0.796 438 P CB 0.924 32.661 31.700 0.062 0.000 1.068 439 T N 0.137 114.753 114.554 0.104 0.000 0.609 439 T HA -0.283 4.198 4.350 0.130 -0.052 0.766 439 T C -2.579 172.092 174.700 -0.047 0.000 0.991 439 T CA 0.939 63.077 62.100 0.063 0.000 4.041 439 T CB -0.306 68.588 68.868 0.043 0.000 2.283 439 T HN -0.342 7.827 8.240 0.176 0.176 0.395 440 P HA 0.105 4.394 4.420 -0.217 0.000 0.284 440 P C -1.256 175.897 177.300 -0.245 0.000 1.343 440 P CA -0.182 62.736 63.100 -0.304 0.000 0.826 440 P CB 0.177 31.458 31.700 -0.697 0.000 0.956 441 R N 0.828 121.231 120.500 -0.162 0.000 2.580 441 R HA 0.129 4.360 4.340 -0.181 0.000 0.285 441 R C -0.854 175.371 176.300 -0.125 0.000 0.947 441 R CA -0.531 55.485 56.100 -0.141 0.000 1.102 441 R CB 1.252 31.502 30.300 -0.083 0.000 1.696 441 R HN -0.246 7.947 8.270 -0.127 0.000 0.506 442 c N -1.436 117.115 118.600 -0.081 0.000 2.738 442 c HA -0.229 4.443 4.570 0.024 -0.087 0.270 442 c C 0.722 174.855 174.090 0.072 0.000 1.049 442 c CA 0.269 56.586 56.329 -0.019 0.000 2.684 442 c CB -2.830 39.616 42.510 -0.106 0.000 1.606 442 c HN 0.067 8.250 8.230 -0.078 0.000 0.416 443 I N 0.796 121.426 120.570 0.101 0.000 2.713 443 I HA 0.080 4.334 4.170 0.140 0.000 0.300 443 I C -0.319 175.914 176.117 0.194 0.000 1.009 443 I CA -0.804 60.575 61.300 0.133 0.000 1.305 443 I CB 2.152 40.184 38.000 0.053 0.000 1.430 443 I HN 0.657 8.903 8.210 0.060 0.000 0.546 444 R N 4.593 125.169 120.500 0.126 0.000 2.220 444 R HA 0.209 4.508 4.340 -0.425 -0.214 0.340 444 R C -0.238 175.975 176.300 -0.145 0.000 1.076 444 R CA 0.242 56.244 56.100 -0.162 0.000 0.920 444 R CB 0.008 30.187 30.300 -0.202 0.000 1.062 444 R HN 0.390 8.734 8.270 0.124 0.000 0.469 445 V N 6.763 126.578 119.914 -0.165 0.000 2.453 445 V HA -0.281 3.799 4.120 -0.067 0.000 0.247 445 V C -0.435 175.586 176.094 -0.121 0.000 1.048 445 V CA 1.687 63.924 62.300 -0.105 0.000 1.049 445 V CB 0.288 32.064 31.823 -0.079 0.000 0.672 445 V HN 0.465 8.433 8.190 -0.211 0.096 0.457 446 K N 0.000 120.287 120.400 -0.188 0.000 2.780 446 K HA 0.000 4.202 4.320 -0.197 0.000 0.191 446 K CA 0.000 56.195 56.287 -0.154 0.000 0.838 446 K CB 0.000 32.435 32.500 -0.109 0.000 1.064 446 K HN 0.000 8.056 8.250 -0.283 0.024 0.543