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 2hkm_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGLA 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 71 E HA 0.000 4.350 4.350 0.000 0.000 0.291 71 E C 0.000 176.465 176.600 -0.225 0.000 1.382 71 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 71 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 72 V N 0.413 120.064 119.914 -0.437 0.000 2.759 72 V HA 0.038 -17.376 4.120 -35.890 0.000 0.256 72 V C 1.119 177.146 176.094 -0.112 0.000 1.080 72 V CA 1.737 63.644 62.300 -0.654 0.000 1.101 72 V CB -0.425 31.062 31.823 -0.560 0.000 0.698 72 V HN 0.137 8.327 8.190 0.000 0.000 0.477 73 N N 1.008 119.677 118.700 -0.052 0.000 2.383 73 N HA 0.152 -16.642 4.740 -35.890 0.000 0.192 73 N C 0.578 176.124 175.510 0.060 0.000 1.141 73 N CA 0.734 53.794 53.050 0.017 0.000 0.851 73 N CB 0.364 38.847 38.487 -0.006 0.000 0.976 73 N HN 0.611 8.991 8.380 0.000 0.000 0.465 74 S N -0.757 115.007 115.700 0.107 0.000 2.525 74 S HA 0.201 -16.863 4.470 -35.890 0.000 0.290 74 S C 1.327 176.066 174.600 0.231 0.000 1.152 74 S CA -0.685 57.597 58.200 0.136 0.000 1.072 74 S CB 0.797 64.073 63.200 0.126 0.000 1.027 74 S HN 0.291 8.601 8.310 0.000 0.000 0.500 75 c N 2.616 121.313 118.600 0.161 0.000 2.437 75 c HA 0.035 -16.930 4.570 -35.890 0.000 0.283 75 c C 1.708 175.915 174.090 0.194 0.000 1.424 75 c CA 0.163 56.591 56.329 0.165 0.000 1.782 75 c CB -1.223 41.334 42.510 0.079 0.000 1.833 75 c HN 0.809 9.039 8.230 0.000 0.000 0.532 76 D N -0.982 119.527 120.400 0.183 0.000 2.347 76 D HA 0.009 -16.885 4.640 -35.890 0.000 0.213 76 D C 0.583 177.009 176.300 0.210 0.000 0.985 76 D CA 0.052 54.152 54.000 0.167 0.000 0.879 76 D CB -0.311 40.570 40.800 0.135 0.000 0.919 76 D HN 0.632 9.002 8.370 0.000 0.000 0.526 77 Y N 2.196 122.548 120.300 0.086 0.000 2.811 77 Y HA -0.186 -17.172 4.550 -35.893 0.000 0.334 77 Y C 1.818 177.664 175.900 -0.090 0.000 1.247 77 Y CA -0.587 57.501 58.100 -0.021 0.000 1.526 77 Y CB 0.568 38.914 38.460 -0.189 0.000 1.284 77 Y HN 0.115 8.395 8.280 0.000 0.000 0.586 78 W N 5.770 126.740 121.300 -0.551 0.000 2.374 78 W HA -0.161 -17.032 4.660 -35.884 0.000 0.288 78 W C 0.936 177.251 176.519 -0.340 0.000 1.218 78 W CA 1.201 58.329 57.345 -0.362 0.000 1.245 78 W CB -0.498 28.765 29.460 -0.328 0.000 1.126 78 W HN 0.621 8.801 8.180 0.000 0.000 0.545 79 R N -0.123 119.418 120.500 -1.598 0.000 2.189 79 R HA -0.098 -17.292 4.340 -35.890 0.000 0.218 79 R C 1.003 177.114 176.300 -0.315 0.000 1.074 79 R CA 0.944 56.295 56.100 -1.249 0.000 0.991 79 R CB -0.434 29.075 30.300 -1.319 0.000 0.883 79 R HN 0.221 8.491 8.270 0.000 0.000 0.457 80 H N -0.597 118.419 119.070 -0.091 0.000 2.660 80 H HA 0.035 -16.943 4.556 -35.892 0.000 0.310 80 H C 1.654 177.012 175.328 0.049 0.000 1.080 80 H CA -0.497 55.606 56.048 0.093 0.000 1.145 80 H CB -0.488 29.333 29.762 0.098 0.000 1.432 80 H HN 0.336 8.616 8.280 0.000 0.000 0.542 81 c N -1.106 117.602 118.600 0.180 0.000 2.456 81 c HA 0.445 -16.519 4.570 -35.890 0.000 0.279 81 c C 1.770 175.863 174.090 0.006 0.000 1.427 81 c CA 0.344 56.739 56.329 0.110 0.000 1.778 81 c CB -0.751 41.849 42.510 0.151 0.000 1.842 81 c HN 0.483 8.713 8.230 0.000 0.000 0.531 82 A N 0.334 123.058 122.820 -0.161 0.000 2.674 82 A HA 0.598 -16.616 4.320 -35.890 0.000 0.286 82 A C -0.068 177.043 177.584 -0.789 0.000 0.980 82 A CA -0.068 51.724 52.037 -0.409 0.000 1.028 82 A CB -0.130 18.702 19.000 -0.280 0.000 1.199 82 A HN 0.320 8.470 8.150 0.000 0.000 0.499 83 V N 1.489 121.063 119.914 -0.566 0.000 2.455 83 V HA 0.243 -17.172 4.120 -35.890 0.000 0.273 83 V C -0.388 175.533 176.094 -0.288 0.000 1.045 83 V CA -0.098 61.941 62.300 -0.434 0.000 0.976 83 V CB 1.255 32.950 31.823 -0.213 0.000 0.993 83 V HN 0.526 8.716 8.190 0.000 0.000 0.475 84 D N 3.907 124.135 120.400 -0.287 0.000 2.464 84 D HA 0.640 -16.255 4.640 -35.890 0.000 0.243 84 D C 0.120 176.234 176.300 -0.310 0.000 1.104 84 D CA 0.618 54.452 54.000 -0.278 0.000 0.883 84 D CB 0.879 41.503 40.800 -0.294 0.000 1.050 84 D HN 0.821 9.191 8.370 0.000 0.000 0.524 85 G N 1.507 110.120 108.800 -0.310 0.000 2.352 85 G HA2 0.166 -17.408 3.960 -35.890 0.000 0.283 85 G HA3 0.166 -17.408 3.960 -35.890 0.000 0.283 85 G C -1.438 173.253 174.900 -0.349 0.000 1.308 85 G CA -1.027 43.870 45.100 -0.340 0.000 0.892 85 G HN 0.188 8.478 8.290 0.000 0.000 0.504 86 F N 0.862 120.912 119.950 0.167 0.000 2.408 86 F HA 0.568 -16.436 4.527 -35.884 0.000 0.344 86 F C 1.053 176.815 175.800 -0.063 0.000 1.112 86 F CA -0.759 57.239 58.000 -0.005 0.000 1.096 86 F CB 1.403 40.348 39.000 -0.091 0.000 1.129 86 F HN 0.165 8.465 8.300 0.000 0.000 0.486 87 L N 3.366 124.624 121.223 0.059 0.000 2.477 87 L HA 0.005 -17.189 4.340 -35.890 0.000 0.272 87 L C 0.827 177.682 176.870 -0.025 0.000 1.157 87 L CA -0.420 54.386 54.840 -0.056 0.000 0.889 87 L CB 0.486 42.461 42.059 -0.140 0.000 1.158 87 L HN 0.936 9.166 8.230 0.000 0.000 0.473 88 c N 0.396 118.985 118.600 -0.019 0.000 2.419 88 c HA -0.143 -17.107 4.570 -35.890 0.000 0.283 88 c C 2.753 176.836 174.090 -0.011 0.000 1.373 88 c CA 1.096 57.415 56.329 -0.017 0.000 1.781 88 c CB -1.011 41.510 42.510 0.018 0.000 1.886 88 c HN 1.029 9.259 8.230 0.000 0.000 0.520 89 S N -1.082 114.614 115.700 -0.007 0.000 2.515 89 S HA -0.103 -17.168 4.470 -35.890 0.000 0.231 89 S C 1.208 175.799 174.600 -0.015 0.000 0.987 89 S CA 1.298 59.495 58.200 -0.006 0.000 0.936 89 S CB -0.719 62.482 63.200 0.002 0.000 0.766 89 S HN 0.705 9.015 8.310 0.000 0.000 0.528 90 c N 0.344 118.931 118.600 -0.021 0.000 2.791 90 c HA 0.400 -16.564 4.570 -35.890 0.000 0.270 90 c C 1.506 175.573 174.090 -0.039 0.000 1.257 90 c CA -0.638 55.676 56.329 -0.025 0.000 1.699 90 c CB -1.610 40.889 42.510 -0.018 0.000 1.904 90 c HN 0.693 8.923 8.230 0.000 0.000 0.603 91 c N 0.563 119.138 118.600 -0.041 0.000 2.994 91 c HA 0.502 -16.462 4.570 -35.890 0.000 0.284 91 c C 1.834 175.929 174.090 0.009 0.000 1.404 91 c CA 0.395 56.694 56.329 -0.050 0.000 1.775 91 c CB -1.360 41.068 42.510 -0.137 0.000 2.458 91 c HN 0.764 8.994 8.230 0.000 0.000 0.593 92 G N 0.743 109.544 108.800 0.002 0.000 2.175 92 G HA2 -0.058 -17.632 3.960 -35.890 0.000 0.244 92 G HA3 -0.058 -17.632 3.960 -35.890 0.000 0.244 92 G C 0.351 175.259 174.900 0.013 0.000 0.982 92 G CA 0.168 45.274 45.100 0.009 0.000 0.641 92 G HN 0.791 9.081 8.290 0.000 0.000 0.527 93 G N -1.096 107.713 108.800 0.016 0.000 2.857 93 G HA2 0.920 -16.654 3.960 -35.890 0.000 0.217 93 G HA3 0.920 -16.654 3.960 -35.890 0.000 0.217 93 G C 0.197 175.100 174.900 0.006 0.000 1.357 93 G CA 0.894 46.003 45.100 0.015 0.000 1.033 93 G HN 1.427 9.717 8.290 0.000 0.000 0.571 94 T N -5.016 109.543 114.554 0.009 0.000 2.742 94 T HA 0.443 -16.741 4.350 -35.890 0.000 0.282 94 T C 1.168 175.881 174.700 0.022 0.000 1.025 94 T CA 0.418 62.522 62.100 0.006 0.000 1.020 94 T CB 1.090 69.957 68.868 -0.001 0.000 1.317 94 T HN 0.220 8.460 8.240 0.000 0.000 0.538 95 T N 1.256 115.828 114.554 0.030 0.000 2.881 95 T HA -0.001 -17.185 4.350 -35.890 0.000 0.270 95 T C 1.551 176.277 174.700 0.044 0.000 1.068 95 T CA 1.918 64.057 62.100 0.065 0.000 1.131 95 T CB -0.616 68.299 68.868 0.079 0.000 0.871 95 T HN 0.954 9.194 8.240 0.000 0.000 0.479 96 T N -0.255 114.309 114.554 0.017 0.000 3.200 96 T HA 0.289 -16.895 4.350 -35.890 0.000 0.284 96 T C 0.265 174.959 174.700 -0.009 0.000 1.009 96 T CA -0.458 61.640 62.100 -0.002 0.000 0.907 96 T CB 0.127 68.985 68.868 -0.016 0.000 1.120 96 T HN 0.369 8.609 8.240 0.000 0.000 0.534 97 T N -0.664 113.892 114.554 0.003 0.000 2.921 97 T HA 0.567 -16.617 4.350 -35.890 0.000 0.297 97 T C -0.109 174.600 174.700 0.016 0.000 1.013 97 T CA -0.669 61.431 62.100 0.000 0.000 0.990 97 T CB 0.717 69.584 68.868 -0.003 0.000 1.023 97 T HN 0.219 8.459 8.240 0.000 0.000 0.447 98 c N 4.565 123.176 118.600 0.018 0.000 2.662 98 c HA 0.400 -16.564 4.570 -35.890 0.000 0.420 98 c C -1.701 172.410 174.090 0.034 0.000 1.314 98 c CA -0.505 55.847 56.329 0.039 0.000 1.963 98 c CB -0.349 42.183 42.510 0.036 0.000 2.686 98 c HN 0.711 8.941 8.230 0.000 0.000 0.609 99 P HA 0.114 4.534 4.420 0.000 0.000 0.267 99 P C -2.464 174.836 177.300 0.001 0.000 1.201 99 P CA -0.534 62.596 63.100 0.050 0.000 0.775 99 P CB -0.267 31.517 31.700 0.140 0.000 0.854 100 P HA 0.007 4.427 4.420 0.000 0.000 0.262 100 P C 0.961 178.221 177.300 -0.066 0.000 1.182 100 P CA 1.484 64.564 63.100 -0.033 0.000 0.761 100 P CB -0.062 31.622 31.700 -0.028 0.000 0.795 101 G N 1.804 110.567 108.800 -0.062 0.000 2.179 101 G HA2 -0.217 -17.791 3.960 -35.890 0.000 0.260 101 G HA3 -0.217 -17.791 3.960 -35.890 0.000 0.260 101 G C 0.198 175.030 174.900 -0.113 0.000 0.977 101 G CA 0.308 45.359 45.100 -0.081 0.000 0.641 101 G HN 0.827 9.117 8.290 0.000 0.000 0.533 102 S N -0.563 115.070 115.700 -0.111 0.000 2.537 102 S HA 0.797 -16.267 4.470 -35.890 0.000 0.301 102 S C -0.289 174.300 174.600 -0.019 0.000 1.092 102 S CA 0.140 58.282 58.200 -0.097 0.000 1.048 102 S CB 2.493 65.613 63.200 -0.134 0.000 1.053 102 S HN 0.527 8.837 8.310 0.000 0.000 0.501 103 T N 4.040 118.599 114.554 0.008 0.000 2.794 103 T HA 0.549 -16.635 4.350 -35.890 0.000 0.280 103 T C -2.778 171.958 174.700 0.061 0.000 0.987 103 T CA -1.352 60.765 62.100 0.028 0.000 0.993 103 T CB 1.314 70.201 68.868 0.031 0.000 0.939 103 T HN 0.467 8.707 8.240 0.000 0.000 0.449 104 P HA 0.122 4.542 4.420 0.000 0.000 0.267 104 P C -0.197 177.180 177.300 0.128 0.000 1.200 104 P CA -0.412 62.733 63.100 0.075 0.000 0.772 104 P CB 0.282 31.984 31.700 0.003 0.000 0.855 105 S N 3.117 118.945 115.700 0.213 0.000 2.548 105 S HA 0.269 -16.795 4.470 -35.890 0.000 0.277 105 S C -1.572 173.209 174.600 0.300 0.000 1.315 105 S CA -0.962 57.395 58.200 0.263 0.000 1.050 105 S CB 0.385 63.778 63.200 0.321 0.000 0.918 105 S HN 0.382 8.692 8.310 0.000 0.000 0.497 106 P HA 0.176 4.596 4.420 0.000 0.000 0.241 106 P C 0.315 177.753 177.300 0.230 0.000 1.191 106 P CA 0.286 63.510 63.100 0.207 0.000 0.771 106 P CB -0.267 31.521 31.700 0.147 0.000 0.929 107 I N -3.037 117.671 120.570 0.229 0.000 2.892 107 I HA 0.750 -16.614 4.170 -35.890 0.000 0.306 107 I C -0.406 175.639 176.117 -0.121 0.000 1.078 107 I CA -1.205 60.168 61.300 0.122 0.000 1.032 107 I CB 2.442 40.648 38.000 0.342 0.000 1.229 107 I HN -0.205 8.005 8.210 0.000 0.000 0.435 111 G N 2.315 111.253 108.800 0.230 0.000 2.498 111 G HA2 0.737 -16.837 3.960 -35.890 0.000 0.312 111 G HA3 0.737 -16.837 3.960 -35.890 0.000 0.312 111 G C -1.239 173.760 174.900 0.166 0.000 1.230 111 G CA -0.433 44.845 45.100 0.296 0.000 0.968 111 G HN 0.420 8.710 8.290 0.000 0.000 0.481 112 T N 0.392 115.043 114.554 0.161 0.000 2.791 112 T HA 0.467 -16.717 4.350 -35.890 0.000 0.288 112 T C -0.586 174.234 174.700 0.199 0.000 0.999 112 T CA -0.142 62.050 62.100 0.153 0.000 0.952 112 T CB 0.426 69.360 68.868 0.109 0.000 0.938 112 T HN 0.588 8.828 8.240 0.000 0.000 0.444 113 c N 2.727 121.490 118.600 0.272 0.000 2.507 113 c HA 0.527 -16.437 4.570 -35.890 0.000 0.319 113 c C 0.125 174.479 174.090 0.441 0.000 1.208 113 c CA -1.024 55.518 56.329 0.353 0.000 1.619 113 c CB 0.491 43.217 42.510 0.360 0.000 2.230 113 c HN 0.981 9.211 8.230 0.000 0.000 0.492 114 H N 2.355 121.579 119.070 0.256 0.000 2.562 114 H HA 0.304 -16.675 4.556 -35.892 0.000 0.314 114 H C 0.102 175.417 175.328 -0.021 0.000 1.079 114 H CA 0.387 56.497 56.048 0.103 0.000 1.349 114 H CB 0.531 30.313 29.762 0.033 0.000 1.432 114 H HN 0.649 8.929 8.280 0.000 0.000 0.479 115 N N 6.384 124.564 118.700 -0.867 0.000 2.414 115 N HA 0.096 -16.698 4.740 -35.890 0.000 0.256 115 N C -2.038 172.862 175.510 -1.018 0.000 1.029 115 N CA -2.158 50.087 53.050 -1.341 0.000 0.948 115 N CB 1.436 39.135 38.487 -1.313 0.000 1.102 115 N HN 0.518 8.898 8.380 0.000 0.000 0.496 116 P HA 0.003 4.423 4.420 0.000 0.000 0.241 116 P C 0.118 177.108 177.300 -0.517 0.000 1.191 116 P CA 0.954 63.760 63.100 -0.490 0.000 0.771 116 P CB 0.415 31.872 31.700 -0.405 0.000 0.929 117 H N 0.769 119.639 119.070 -0.332 0.000 2.361 117 H HA -0.026 -17.005 4.556 -35.891 0.000 0.308 117 H C 1.539 176.760 175.328 -0.179 0.000 1.053 117 H CA 1.625 57.547 56.048 -0.210 0.000 1.377 117 H CB -0.193 29.447 29.762 -0.203 0.000 1.434 117 H HN 0.182 8.462 8.280 0.000 0.000 0.548 118 D N -0.767 119.567 120.400 -0.110 0.000 2.349 118 D HA 0.102 -16.792 4.640 -35.890 0.000 0.214 118 D C 1.598 177.823 176.300 -0.125 0.000 1.063 118 D CA 0.625 54.574 54.000 -0.085 0.000 0.847 118 D CB 0.085 40.861 40.800 -0.040 0.000 0.933 118 D HN 0.463 8.833 8.370 0.000 0.000 0.513 119 G N 0.208 108.871 108.800 -0.229 0.000 2.184 119 G HA2 -0.334 -17.908 3.960 -35.890 0.000 0.264 119 G HA3 -0.334 -17.908 3.960 -35.890 0.000 0.264 119 G C 0.156 174.958 174.900 -0.163 0.000 0.975 119 G CA 0.528 45.531 45.100 -0.161 0.000 0.642 119 G HN 0.504 8.794 8.290 0.000 0.000 0.536 120 K N 0.364 120.599 120.400 -0.276 0.000 2.095 120 K HA 0.554 -16.660 4.320 -35.890 0.000 0.252 120 K C -0.858 175.545 176.600 -0.327 0.000 0.977 120 K CA -0.906 55.216 56.287 -0.275 0.000 0.900 120 K CB 0.926 33.203 32.500 -0.372 0.000 1.060 120 K HN 0.041 8.291 8.250 0.000 0.000 0.449 121 D N 0.691 120.935 120.400 -0.260 0.000 2.175 121 D HA 0.306 -16.588 4.640 -35.890 0.000 0.248 121 D C -1.041 175.089 176.300 -0.283 0.000 1.047 121 D CA -0.033 53.908 54.000 -0.098 0.000 0.883 121 D CB 0.755 41.570 40.800 0.025 0.000 1.180 121 D HN 0.256 8.626 8.370 0.000 0.000 0.438 122 Y N 0.098 120.471 120.300 0.122 0.000 2.512 122 Y HA 0.392 -16.594 4.550 -35.893 0.000 0.348 122 Y C -0.080 175.886 175.900 0.110 0.000 0.990 122 Y CA -1.006 57.176 58.100 0.136 0.000 1.033 122 Y CB 1.477 40.094 38.460 0.262 0.000 1.259 122 Y HN 0.078 8.358 8.280 0.000 0.000 0.461 123 L N 4.680 126.027 121.223 0.206 0.000 2.319 123 L HA 0.318 -16.876 4.340 -35.890 0.000 0.280 123 L C -0.790 176.103 176.870 0.038 0.000 1.099 123 L CA -0.247 54.652 54.840 0.098 0.000 0.828 123 L CB 0.274 42.362 42.059 0.050 0.000 1.150 123 L HN 0.408 8.638 8.230 0.000 0.000 0.442 124 I N 2.470 122.997 120.570 -0.072 0.000 2.404 124 I HA 0.221 -17.143 4.170 -35.890 0.000 0.293 124 I C 0.170 176.012 176.117 -0.458 0.000 0.992 124 I CA -0.195 60.919 61.300 -0.311 0.000 1.149 124 I CB 1.722 39.420 38.000 -0.504 0.000 1.315 124 I HN 0.431 8.641 8.210 0.000 0.000 0.446 125 S N 5.942 121.406 115.700 -0.393 0.000 2.422 125 S HA 0.428 -16.636 4.470 -35.890 0.000 0.308 125 S C -0.662 173.696 174.600 -0.403 0.000 1.097 125 S CA -0.341 57.659 58.200 -0.334 0.000 1.099 125 S CB -0.008 63.136 63.200 -0.095 0.000 0.976 125 S HN 0.326 8.636 8.310 0.000 0.000 0.471 126 Y N 5.326 125.528 120.300 -0.164 0.000 2.724 126 Y HA 0.221 -16.784 4.550 -35.925 0.000 0.332 126 Y C 1.208 177.031 175.900 -0.127 0.000 1.276 126 Y CA -0.583 57.461 58.100 -0.093 0.000 1.597 126 Y CB -0.090 38.317 38.460 -0.088 0.000 1.584 126 Y HN 0.591 8.871 8.280 0.000 0.000 0.478 127 H N 1.443 120.555 119.070 0.071 0.000 2.652 127 H HA 0.080 -16.867 4.556 -35.838 0.000 0.349 127 H C -0.363 175.073 175.328 0.180 0.000 1.099 127 H CA -0.039 56.068 56.048 0.098 0.000 1.417 127 H CB 1.022 30.816 29.762 0.054 0.000 1.457 127 H HN 0.492 8.772 8.280 0.000 0.000 0.568 128 D N 1.302 121.911 120.400 0.348 0.000 2.294 128 D HA 0.182 -16.712 4.640 -35.890 0.000 0.250 128 D C -0.114 176.343 176.300 0.261 0.000 1.058 128 D CA -0.213 54.002 54.000 0.359 0.000 0.950 128 D CB 1.319 42.410 40.800 0.484 0.000 1.158 128 D HN 0.388 8.758 8.370 0.000 0.000 0.453 129 c N 1.140 119.852 118.600 0.186 0.000 2.355 129 c HA 0.668 -16.296 4.570 -35.890 0.000 0.332 129 c C 0.226 174.389 174.090 0.122 0.000 1.255 129 c CA -0.610 55.801 56.329 0.137 0.000 1.792 129 c CB 0.164 42.751 42.510 0.127 0.000 2.300 129 c HN 0.569 8.799 8.230 0.000 0.000 0.515 130 c N 0.722 119.385 118.600 0.105 0.000 2.971 130 c HA 0.898 -16.066 4.570 -35.890 0.000 0.310 130 c C 1.028 175.139 174.090 0.036 0.000 1.285 130 c CA 0.388 56.778 56.329 0.101 0.000 1.593 130 c CB 0.891 43.482 42.510 0.135 0.000 2.076 130 c HN 1.286 9.516 8.230 0.000 0.000 0.472 131 G N 1.250 110.070 108.800 0.033 0.000 2.141 131 G HA2 -0.157 -17.731 3.960 -35.890 0.000 0.231 131 G HA3 -0.157 -17.731 3.960 -35.890 0.000 0.231 131 G C -0.417 174.448 174.900 -0.059 0.000 0.984 131 G CA 0.288 45.386 45.100 -0.004 0.000 0.660 131 G HN 0.745 9.035 8.290 0.000 0.000 0.525 132 K N 0.377 120.723 120.400 -0.091 0.000 2.477 132 K HA 0.596 -16.618 4.320 -35.890 0.000 0.255 132 K C 0.643 177.240 176.600 -0.005 0.000 0.952 132 K CA -0.248 55.947 56.287 -0.152 0.000 0.826 132 K CB 1.756 33.959 32.500 -0.496 0.000 1.331 132 K HN 0.246 8.496 8.250 0.000 0.000 0.437 133 T N -1.022 113.545 114.554 0.022 0.000 2.748 133 T HA 0.304 -16.880 4.350 -35.890 0.000 0.304 133 T C 0.547 175.318 174.700 0.119 0.000 1.041 133 T CA -0.867 61.274 62.100 0.068 0.000 1.033 133 T CB 0.669 69.556 68.868 0.032 0.000 0.995 133 T HN 0.604 8.844 8.240 0.000 0.000 0.536 134 A N 0.133 122.987 122.820 0.056 0.000 2.566 134 A HA 0.165 -17.049 4.320 -35.890 0.000 0.245 134 A C 1.870 179.267 177.584 -0.311 0.000 1.056 134 A CA -0.099 51.905 52.037 -0.056 0.000 0.757 134 A CB -0.847 18.191 19.000 0.062 0.000 0.979 134 A HN 1.177 9.327 8.150 0.000 0.000 0.508 135 c N 2.494 120.723 118.600 -0.618 0.000 2.429 135 c HA 0.209 -16.755 4.570 -35.890 0.000 0.277 135 c C 2.239 175.876 174.090 -0.754 0.000 1.262 135 c CA 1.688 57.623 56.329 -0.656 0.000 1.733 135 c CB -1.539 40.513 42.510 -0.764 0.000 2.010 135 c HN 2.175 10.405 8.230 0.000 0.000 0.483 136 G N 0.261 108.116 108.800 -1.575 0.000 2.176 136 G HA2 -0.227 -17.801 3.960 -35.890 0.000 0.253 136 G HA3 -0.227 -17.801 3.960 -35.890 0.000 0.253 136 G C 0.126 174.694 174.900 -0.555 0.000 0.979 136 G CA 0.500 44.911 45.100 -1.149 0.000 0.641 136 G HN 0.710 9.000 8.290 0.000 0.000 0.530 137 R N -1.490 118.772 120.500 -0.397 0.000 2.664 137 R HA 0.626 -16.568 4.340 -35.890 0.000 0.286 137 R C 0.871 177.236 176.300 0.109 0.000 0.967 137 R CA -0.097 55.957 56.100 -0.077 0.000 0.933 137 R CB 1.301 31.543 30.300 -0.097 0.000 1.146 137 R HN 0.654 8.924 8.270 0.000 0.000 0.468 138 c N 1.862 120.525 118.600 0.105 0.000 3.896 138 c HA -0.138 -17.102 4.570 -35.890 0.000 0.300 138 c C 0.548 174.730 174.090 0.153 0.000 1.322 138 c CA 0.407 56.796 56.329 0.100 0.000 2.130 138 c CB -2.415 40.122 42.510 0.046 0.000 1.363 138 c HN 0.801 9.031 8.230 0.000 0.000 0.642 139 Q N 0.002 119.927 119.800 0.208 0.000 2.297 139 Q HA 0.423 -16.771 4.340 -35.890 0.000 0.267 139 Q C 0.017 176.003 176.000 -0.023 0.000 1.006 139 Q CA 0.311 56.156 55.803 0.070 0.000 0.896 139 Q CB 0.446 29.234 28.738 0.083 0.000 1.186 139 Q HN 0.801 9.071 8.270 0.000 0.000 0.392 140 c N 3.737 122.279 118.600 -0.096 0.000 2.614 140 c HA 0.508 -16.456 4.570 -35.890 0.000 0.320 140 c C 0.076 174.088 174.090 -0.129 0.000 1.200 140 c CA -0.825 55.453 56.329 -0.084 0.000 1.700 140 c CB 1.370 43.836 42.510 -0.074 0.000 2.275 140 c HN 0.970 9.200 8.230 0.000 0.000 0.492 141 N N 0.655 119.295 118.700 -0.099 0.000 2.687 141 N HA 0.222 -16.572 4.740 -35.890 0.000 0.275 141 N C -0.853 174.601 175.510 -0.092 0.000 1.789 141 N CA 0.053 53.032 53.050 -0.118 0.000 0.806 141 N CB 0.536 38.959 38.487 -0.107 0.000 1.256 141 N HN 0.735 9.115 8.380 0.000 0.000 0.500 142 T N 0.347 114.844 114.554 -0.096 0.000 2.907 142 T HA 0.341 -16.843 4.350 -35.890 0.000 0.284 142 T C 0.519 175.163 174.700 -0.093 0.000 1.004 142 T CA -0.367 61.694 62.100 -0.065 0.000 1.063 142 T CB 1.664 70.516 68.868 -0.026 0.000 0.992 142 T HN 0.141 8.381 8.240 0.000 0.000 0.483 143 Q N 0.631 120.399 119.800 -0.054 0.000 2.055 143 Q HA 0.146 -17.048 4.340 -35.890 0.000 0.226 143 Q C -0.145 175.845 176.000 -0.018 0.000 0.805 143 Q CA -0.122 55.650 55.803 -0.051 0.000 1.072 143 Q CB 0.636 29.350 28.738 -0.040 0.000 1.219 143 Q HN 0.619 8.889 8.270 0.000 0.000 0.451 144 T N 2.582 117.137 114.554 0.001 0.000 2.792 144 T HA 0.038 -17.146 4.350 -35.890 0.000 0.286 144 T C 0.823 175.547 174.700 0.040 0.000 0.970 144 T CA 0.269 62.388 62.100 0.032 0.000 1.187 144 T CB 0.196 69.102 68.868 0.062 0.000 0.915 144 T HN 0.235 8.475 8.240 0.000 0.000 0.529 145 R N 0.178 120.700 120.500 0.038 0.000 3.989 145 R HA -0.135 -17.329 4.340 -35.890 0.000 0.377 145 R C 0.244 176.568 176.300 0.040 0.000 1.158 145 R CA 0.569 56.697 56.100 0.046 0.000 1.035 145 R CB -1.277 29.061 30.300 0.064 0.000 1.557 145 R HN 0.741 9.011 8.270 0.000 0.000 0.551 146 E N 1.699 121.912 120.200 0.022 0.000 2.373 146 E HA 0.164 -17.020 4.350 -35.890 0.000 0.267 146 E C -0.095 176.519 176.600 0.024 0.000 1.032 146 E CA 0.206 56.616 56.400 0.017 0.000 0.889 146 E CB 0.614 30.305 29.700 -0.016 0.000 0.984 146 E HN 0.014 8.374 8.360 0.000 0.000 0.425 147 R N 3.330 123.846 120.500 0.028 0.000 2.867 147 R HA 0.505 -16.689 4.340 -35.890 0.000 0.268 147 R C -2.316 173.903 176.300 -0.135 0.000 1.014 147 R CA -2.197 53.877 56.100 -0.043 0.000 0.946 147 R CB 0.831 31.106 30.300 -0.040 0.000 1.208 147 R HN 0.407 8.677 8.270 0.000 0.000 0.477 148 P HA 0.090 4.510 4.420 0.000 0.000 0.282 148 P C 0.783 177.531 177.300 -0.920 0.000 1.286 148 P CA -0.104 62.545 63.100 -0.751 0.000 0.777 148 P CB 0.330 31.549 31.700 -0.803 0.000 1.184 149 G N -0.674 107.548 108.800 -0.963 0.000 2.559 149 G HA2 -0.225 -17.799 3.960 -35.890 0.000 0.216 149 G HA3 -0.225 -17.799 3.960 -35.890 0.000 0.216 149 G C 0.856 175.714 174.900 -0.071 0.000 1.126 149 G CA 0.511 45.385 45.100 -0.378 0.000 0.778 149 G HN 0.620 8.910 8.290 0.000 0.000 0.543 150 Y N -0.582 119.695 120.300 -0.039 0.000 2.583 150 Y HA 0.341 -16.635 4.550 -35.877 0.000 0.293 150 Y C 1.118 177.057 175.900 0.065 0.000 1.157 150 Y CA -0.289 57.812 58.100 0.002 0.000 1.315 150 Y CB -0.002 38.447 38.460 -0.018 0.000 1.021 150 Y HN 0.231 8.511 8.280 0.000 0.000 0.536 151 E N 0.193 120.407 120.200 0.024 0.000 3.167 151 E HA 0.161 -17.023 4.350 -35.890 0.000 0.212 151 E C 0.083 176.786 176.600 0.172 0.000 1.143 151 E CA -0.486 56.000 56.400 0.143 0.000 1.002 151 E CB -0.302 29.459 29.700 0.102 0.000 1.315 151 E HN 0.237 8.597 8.360 0.000 0.000 0.422 152 F N 1.580 121.551 119.950 0.035 0.000 2.171 152 F HA -0.091 -16.952 4.527 -35.647 0.000 0.300 152 F C 0.850 176.637 175.800 -0.021 0.000 1.090 152 F CA 1.264 59.229 58.000 -0.058 0.000 1.293 152 F CB 0.105 38.978 39.000 -0.212 0.000 1.013 152 F HN 0.442 8.742 8.300 0.000 0.000 0.486 153 F N -0.446 119.621 119.950 0.196 0.000 2.811 153 F HA 0.089 -16.910 4.527 -35.876 0.000 0.301 153 F C 1.453 177.218 175.800 -0.058 0.000 1.151 153 F CA 0.372 58.352 58.000 -0.033 0.000 1.412 153 F CB -0.385 38.567 39.000 -0.080 0.000 1.113 153 F HN -0.126 8.174 8.300 0.000 0.000 0.579 154 L N -1.072 120.235 121.223 0.139 0.000 2.667 154 L HA 0.128 -17.066 4.340 -35.890 0.000 0.232 154 L C 0.389 177.318 176.870 0.099 0.000 1.138 154 L CA 0.083 54.981 54.840 0.097 0.000 0.921 154 L CB -0.305 41.809 42.059 0.092 0.000 1.180 154 L HN 0.164 8.394 8.230 0.000 0.000 0.487 155 H N 1.380 120.433 119.070 -0.028 0.000 2.459 155 H HA 0.171 -16.807 4.556 -35.891 0.000 0.332 155 H C -0.076 175.253 175.328 0.001 0.000 1.094 155 H CA -0.392 55.618 56.048 -0.064 0.000 1.224 155 H CB 1.488 31.172 29.762 -0.131 0.000 1.449 155 H HN 0.150 8.430 8.280 0.000 0.000 0.484 156 N N 2.837 121.265 118.700 -0.453 0.000 2.200 156 N HA -0.029 -16.823 4.740 -35.890 0.000 0.224 156 N C -0.710 174.478 175.510 -0.538 0.000 1.179 156 N CA -0.343 52.488 53.050 -0.364 0.000 0.877 156 N CB 0.391 38.731 38.487 -0.245 0.000 1.072 156 N HN 0.447 8.827 8.380 0.000 0.000 0.519 157 D N 0.533 120.392 120.400 -0.901 0.000 2.325 157 D HA 0.071 -16.823 4.640 -35.890 0.000 0.225 157 D C 0.399 176.413 176.300 -0.476 0.000 1.096 157 D CA 0.115 53.782 54.000 -0.556 0.000 0.844 157 D CB 0.764 41.385 40.800 -0.299 0.000 0.925 157 D HN 0.341 8.711 8.370 0.000 0.000 0.513 158 V N -1.710 117.832 119.914 -0.621 0.000 2.919 158 V HA 0.506 -16.908 4.120 -35.890 0.000 0.316 158 V C -0.057 175.623 176.094 -0.690 0.000 1.077 158 V CA -1.294 60.659 62.300 -0.577 0.000 0.977 158 V CB 2.082 33.518 31.823 -0.644 0.000 1.039 158 V HN -0.235 7.955 8.190 0.000 0.000 0.441 159 N N 1.850 120.219 118.700 -0.551 0.000 2.402 159 N HA 0.234 -16.560 4.740 -35.890 0.000 0.252 159 N C 0.005 175.260 175.510 -0.424 0.000 1.118 159 N CA -0.329 52.473 53.050 -0.415 0.000 0.945 159 N CB 0.272 38.627 38.487 -0.220 0.000 1.147 159 N HN 0.878 9.258 8.380 0.000 0.000 0.495 160 W N 2.169 123.409 121.300 -0.100 0.000 2.961 160 W HA 0.063 4.547 4.660 -0.294 0.000 0.240 160 W C 1.421 177.980 176.519 0.067 0.000 1.305 160 W CA -0.371 56.954 57.345 -0.033 0.000 1.465 160 W CB 0.109 29.537 29.460 -0.053 0.000 1.135 160 W HN 0.567 8.747 8.180 0.000 0.000 0.688 161 c N 0.903 119.638 118.600 0.225 0.000 2.576 161 c HA -0.083 -17.047 4.570 -35.890 0.000 0.267 161 c C 2.719 176.889 174.090 0.134 0.000 1.364 161 c CA 0.466 56.922 56.329 0.212 0.000 1.723 161 c CB -1.699 40.955 42.510 0.240 0.000 1.778 161 c HN 0.528 8.758 8.230 0.000 0.000 0.572 162 M N 0.645 120.283 119.600 0.064 0.000 2.260 162 M HA -0.113 -17.167 4.480 -35.890 0.000 0.261 162 M C 1.732 178.076 176.300 0.073 0.000 1.066 162 M CA 2.499 57.814 55.300 0.026 0.000 1.082 162 M CB -0.471 32.093 32.600 -0.060 0.000 1.388 162 M HN 0.215 8.505 8.290 0.000 0.000 0.419 163 A N 0.412 123.307 122.820 0.125 0.000 2.348 163 A HA 0.287 -16.927 4.320 -35.890 0.000 0.224 163 A C 0.416 178.070 177.584 0.117 0.000 1.227 163 A CA -0.516 51.598 52.037 0.129 0.000 0.885 163 A CB -0.358 18.745 19.000 0.173 0.000 0.933 163 A HN 0.586 8.736 8.150 0.000 0.000 0.506 164 N N -0.061 118.710 118.700 0.118 0.000 2.399 164 N HA 0.018 -16.776 4.740 -35.890 0.000 0.250 164 N C 0.817 176.373 175.510 0.076 0.000 1.272 164 N CA 0.088 53.200 53.050 0.102 0.000 0.928 164 N CB 0.687 39.241 38.487 0.110 0.000 1.158 164 N HN 0.463 8.843 8.380 0.000 0.000 0.463 165 E N 0.570 120.808 120.200 0.063 0.000 2.085 165 E HA -0.179 -17.363 4.350 -35.890 0.000 0.194 165 E C 0.103 176.729 176.600 0.044 0.000 0.994 165 E CA 1.131 57.560 56.400 0.047 0.000 0.801 165 E CB 0.210 29.933 29.700 0.038 0.000 0.743 165 E HN 0.399 8.759 8.360 0.000 0.000 0.453 166 N N -0.608 118.120 118.700 0.047 0.000 2.399 166 N HA 0.034 -16.760 4.740 -35.890 0.000 0.280 166 N C -0.291 175.258 175.510 0.066 0.000 1.008 166 N CA 0.092 53.170 53.050 0.046 0.000 0.894 166 N CB 1.686 40.192 38.487 0.033 0.000 1.273 166 N HN 0.043 8.423 8.380 0.000 0.000 0.486 167 S N 1.005 116.745 115.700 0.068 0.000 2.603 167 S HA 0.017 -17.047 4.470 -35.890 0.000 0.220 167 S C 0.514 175.182 174.600 0.114 0.000 0.967 167 S CA -0.138 58.114 58.200 0.087 0.000 0.920 167 S CB -0.322 62.917 63.200 0.064 0.000 0.773 167 S HN 0.479 8.790 8.310 0.000 0.000 0.529 168 T N 3.733 118.348 114.554 0.102 0.000 2.902 168 T HA 0.228 -16.956 4.350 -35.890 0.000 0.301 168 T C -0.528 174.283 174.700 0.186 0.000 1.012 168 T CA -0.153 62.023 62.100 0.127 0.000 1.151 168 T CB -0.081 68.837 68.868 0.083 0.000 0.946 168 T HN 0.367 8.607 8.240 0.000 0.000 0.542 169 F N 3.440 123.449 119.950 0.097 0.000 2.420 169 F HA 0.368 -16.634 4.527 -35.882 0.000 0.352 169 F C 0.852 176.773 175.800 0.202 0.000 1.108 169 F CA -0.682 57.395 58.000 0.129 0.000 1.162 169 F CB 0.846 39.899 39.000 0.088 0.000 1.118 169 F HN 0.723 9.023 8.300 0.000 0.000 0.510 170 H N 4.816 123.437 119.070 -0.749 0.000 2.367 170 H HA 0.316 -16.664 4.556 -35.893 0.000 0.304 170 H C -0.174 174.707 175.328 -0.744 0.000 1.023 170 H CA 1.147 56.861 56.048 -0.558 0.000 1.342 170 H CB 0.472 30.079 29.762 -0.258 0.000 1.486 170 H HN 0.720 9.000 8.280 0.000 0.000 0.596 171 c N -1.346 116.733 118.600 -0.867 0.000 3.306 171 c HA 0.728 -16.236 4.570 -35.890 0.000 0.335 171 c C -0.823 173.239 174.090 -0.047 0.000 1.382 171 c CA -0.665 55.388 56.329 -0.459 0.000 1.254 171 c CB 1.376 43.692 42.510 -0.323 0.000 1.555 171 c HN 0.423 8.653 8.230 0.000 0.000 0.463 172 T N 2.035 116.686 114.554 0.162 0.000 2.829 172 T HA 0.769 -16.416 4.350 -35.890 0.000 0.280 172 T C 0.212 175.001 174.700 0.149 0.000 0.999 172 T CA -0.056 62.190 62.100 0.243 0.000 0.983 172 T CB 1.614 70.631 68.868 0.249 0.000 0.968 172 T HN 1.156 9.396 8.240 0.000 0.000 0.446 173 T N -0.623 114.043 114.554 0.187 0.000 2.936 173 T HA 0.677 -16.507 4.350 -35.890 0.000 0.282 173 T C -0.266 174.558 174.700 0.208 0.000 1.003 173 T CA -0.890 61.304 62.100 0.157 0.000 1.005 173 T CB 1.229 70.173 68.868 0.126 0.000 1.097 173 T HN 0.326 8.566 8.240 0.000 0.000 0.532 174 S N 0.982 116.775 115.700 0.156 0.000 2.395 174 S HA 0.443 -16.621 4.470 -35.890 0.000 0.207 174 S C -0.536 174.011 174.600 -0.088 0.000 1.454 174 S CA -0.741 57.487 58.200 0.047 0.000 1.211 174 S CB 0.534 63.926 63.200 0.319 0.000 1.093 174 S HN 0.680 8.990 8.310 0.000 0.000 0.472 175 V N 3.656 123.492 119.914 -0.129 0.000 2.406 175 V HA 0.316 -17.098 4.120 -35.890 0.000 0.272 175 V C 0.097 176.118 176.094 -0.122 0.000 1.043 175 V CA -0.777 61.478 62.300 -0.075 0.000 0.915 175 V CB 1.071 32.903 31.823 0.015 0.000 0.988 175 V HN 0.708 8.898 8.190 0.000 0.000 0.466 176 L N 6.486 127.648 121.223 -0.101 0.000 2.369 176 L HA 0.241 -16.953 4.340 -35.890 0.000 0.279 176 L C 0.851 177.710 176.870 -0.017 0.000 1.108 176 L CA 0.808 55.602 54.840 -0.076 0.000 0.852 176 L CB 1.142 43.150 42.059 -0.084 0.000 1.169 176 L HN 0.482 8.712 8.230 0.000 0.000 0.452 177 V N 4.724 124.642 119.914 0.007 0.000 2.331 177 V HA 0.463 -16.951 4.120 -35.890 0.000 0.242 177 V C 1.219 177.355 176.094 0.070 0.000 1.034 177 V CA 1.140 63.456 62.300 0.026 0.000 1.027 177 V CB -0.745 31.086 31.823 0.012 0.000 0.667 177 V HN 1.025 9.215 8.190 0.000 0.000 0.457 178 G N -1.479 107.405 108.800 0.141 0.000 2.327 178 G HA2 0.280 -17.294 3.960 -35.890 0.000 0.291 178 G HA3 0.280 -17.294 3.960 -35.890 0.000 0.291 178 G C -1.449 173.610 174.900 0.265 0.000 1.290 178 G CA -0.944 44.278 45.100 0.203 0.000 0.857 178 G HN 0.094 8.384 8.290 0.000 0.000 0.520 179 L N 1.131 122.429 121.223 0.125 0.000 2.483 179 L HA 0.448 -16.746 4.340 -35.890 0.000 0.276 179 L C 1.705 178.531 176.870 -0.073 0.000 1.213 179 L CA 0.104 54.853 54.840 -0.151 0.000 0.843 179 L CB 0.655 42.590 42.059 -0.207 0.000 1.107 179 L HN 1.001 9.231 8.230 0.000 0.000 0.487 180 A N 0.000 122.754 122.820 -0.109 0.000 2.254 180 A HA 0.000 -17.214 4.320 -35.890 0.000 0.244 180 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 180 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 180 A HN 0.000 8.150 8.150 0.000 0.000 0.486