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 2x1g_1_C DATA FIRST_RESID 64 DATA SEQUENCE PGPQRSVEGW ILFVTSIHEE AQEDEIQEKF CDYGEIKNIH LNXDRRTGFS DATA SEQUENCE KGYALVEYET HKQALAAKEA LNGAEIMGQT IQVDWCFVKG P 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 64 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 64 P C 0.000 177.327 177.300 0.045 0.000 1.155 64 P CA 0.000 63.136 63.100 0.059 0.000 0.800 64 P CB 0.000 31.746 31.700 0.077 0.000 0.726 65 G N 0.485 109.310 108.800 0.041 0.000 2.951 65 G HA2 0.292 4.253 3.960 0.001 0.000 0.508 65 G HA3 0.292 4.253 3.960 0.001 0.000 0.508 65 G C -3.288 171.605 174.900 -0.012 0.000 1.203 65 G CA -0.634 44.468 45.100 0.002 0.000 1.209 65 G HN 0.470 8.760 8.290 -0.000 0.000 0.552 66 P HA 0.447 4.867 4.420 -0.000 0.000 0.269 66 P C 0.234 177.637 177.300 0.173 0.000 1.211 66 P CA 0.770 63.792 63.100 -0.131 0.000 0.781 66 P CB 0.530 31.727 31.700 -0.838 0.000 0.877 67 Q N 1.240 121.157 119.800 0.194 0.000 2.323 67 Q HA 0.388 4.729 4.340 0.001 0.000 0.271 67 Q C -0.446 175.219 176.000 -0.558 0.000 1.048 67 Q CA -0.952 54.805 55.803 -0.077 0.000 0.792 67 Q CB 1.446 30.184 28.738 -0.000 0.000 1.280 67 Q HN 0.485 8.755 8.270 -0.000 0.000 0.441 68 R N 1.465 121.318 120.500 -1.078 0.000 2.491 68 R HA 0.469 4.810 4.340 0.001 0.000 0.283 68 R C 0.031 175.923 176.300 -0.680 0.000 1.072 68 R CA 0.779 56.011 56.100 -1.446 0.000 1.048 68 R CB 0.555 30.157 30.300 -1.163 0.000 0.983 68 R HN 0.892 9.162 8.270 -0.000 0.000 0.450 69 S N 1.865 117.239 115.700 -0.542 0.000 2.638 69 S HA 0.160 4.631 4.470 0.001 0.000 0.298 69 S C 1.389 175.830 174.600 -0.266 0.000 1.111 69 S CA -1.032 56.953 58.200 -0.360 0.000 1.027 69 S CB 1.861 64.894 63.200 -0.278 0.000 1.064 69 S HN 0.386 8.696 8.310 -0.000 0.000 0.525 70 V N 1.565 121.352 119.914 -0.211 0.000 2.277 70 V HA -0.243 3.877 4.120 0.001 0.000 0.253 70 V C 3.199 179.232 176.094 -0.101 0.000 1.067 70 V CA 2.879 65.093 62.300 -0.143 0.000 1.047 70 V CB -1.888 29.865 31.823 -0.117 0.000 0.649 70 V HN 1.045 9.235 8.190 -0.000 0.000 0.447 71 E N -0.850 119.301 120.200 -0.083 0.000 2.371 71 E HA 0.357 4.708 4.350 0.001 0.000 0.194 71 E C 1.194 177.795 176.600 0.001 0.000 1.012 71 E CA 1.431 57.812 56.400 -0.032 0.000 0.860 71 E CB 0.032 29.721 29.700 -0.019 0.000 0.811 71 E HN 0.988 9.348 8.360 -0.000 0.000 0.502 72 G N -1.608 107.165 108.800 -0.044 0.000 2.366 72 G HA2 0.211 4.172 3.960 0.001 0.000 0.190 72 G HA3 0.211 4.172 3.960 0.001 0.000 0.190 72 G C -1.635 173.221 174.900 -0.074 0.000 1.299 72 G CA -0.481 44.622 45.100 0.003 0.000 1.056 72 G HN 0.349 8.639 8.290 -0.000 0.000 0.468 73 W N 0.766 122.211 121.300 0.241 0.000 2.433 73 W HA 0.777 5.438 4.660 0.001 0.000 0.315 73 W C 0.265 177.026 176.519 0.403 0.000 1.087 73 W CA -0.540 57.003 57.345 0.330 0.000 1.205 73 W CB 1.288 30.991 29.460 0.405 0.000 1.288 73 W HN 0.357 8.537 8.180 -0.000 0.000 0.504 74 I N 4.136 125.088 120.570 0.637 0.000 2.493 74 I HA 0.457 4.628 4.170 0.001 0.000 0.298 74 I C -0.282 176.177 176.117 0.570 0.000 0.998 74 I CA -1.062 60.569 61.300 0.551 0.000 1.137 74 I CB 1.243 39.555 38.000 0.519 0.000 1.310 74 I HN 0.122 8.332 8.210 -0.000 0.000 0.445 75 L N 4.554 126.028 121.223 0.418 0.000 2.342 75 L HA 0.482 4.822 4.340 0.001 0.000 0.271 75 L C -1.154 175.893 176.870 0.295 0.000 1.008 75 L CA -0.709 54.310 54.840 0.300 0.000 0.818 75 L CB 2.332 44.509 42.059 0.197 0.000 1.296 75 L HN 0.421 8.651 8.230 -0.000 0.000 0.427 76 F N 2.823 122.802 119.950 0.049 0.000 2.325 76 F HA 0.447 4.974 4.527 0.001 0.000 0.369 76 F C -0.355 175.457 175.800 0.020 0.000 1.095 76 F CA -0.846 57.158 58.000 0.005 0.000 1.082 76 F CB 0.981 39.938 39.000 -0.071 0.000 1.289 76 F HN -0.026 8.274 8.300 -0.000 0.000 0.462 77 V N 5.394 125.162 119.914 -0.242 0.000 2.432 77 V HA 0.342 4.462 4.120 0.001 0.000 0.271 77 V C 0.418 176.270 176.094 -0.403 0.000 1.046 77 V CA -0.220 61.941 62.300 -0.232 0.000 0.945 77 V CB 0.686 32.406 31.823 -0.172 0.000 0.992 77 V HN 0.820 9.010 8.190 -0.000 0.000 0.471 78 T N 0.712 115.090 114.554 -0.294 0.000 2.949 78 T HA 0.565 4.916 4.350 0.001 0.000 0.287 78 T C 0.434 175.075 174.700 -0.099 0.000 1.034 78 T CA -0.064 61.889 62.100 -0.244 0.000 1.018 78 T CB 1.573 70.330 68.868 -0.185 0.000 1.135 78 T HN 1.155 9.395 8.240 -0.000 0.000 0.532 79 S N -0.003 115.663 115.700 -0.058 0.000 3.748 79 S HA -0.136 4.335 4.470 0.001 0.000 0.329 79 S C -0.070 174.527 174.600 -0.006 0.000 1.104 79 S CA -0.044 58.145 58.200 -0.018 0.000 0.954 79 S CB -2.135 61.061 63.200 -0.006 0.000 0.910 79 S HN 0.670 8.980 8.310 -0.000 0.000 0.494 80 I N 2.462 123.016 120.570 -0.027 0.000 2.365 80 I HA 0.286 4.456 4.170 0.001 0.000 0.291 80 I C 0.992 177.120 176.117 0.017 0.000 1.004 80 I CA -0.853 60.441 61.300 -0.009 0.000 1.311 80 I CB 0.746 38.708 38.000 -0.064 0.000 1.401 80 I HN 0.425 8.635 8.210 -0.000 0.000 0.491 81 H N 4.664 123.714 119.070 -0.033 0.000 3.119 81 H HA -0.074 4.483 4.556 0.001 0.000 0.334 81 H C 1.220 176.531 175.328 -0.030 0.000 1.042 81 H CA 1.214 57.246 56.048 -0.027 0.000 1.354 81 H CB 0.928 30.676 29.762 -0.023 0.000 1.285 81 H HN 0.758 9.038 8.280 -0.000 0.000 0.601 82 E N 2.942 122.751 120.200 -0.653 0.000 2.208 82 E HA -0.072 4.279 4.350 0.001 0.000 0.193 82 E C 1.934 178.410 176.600 -0.207 0.000 0.988 82 E CA 1.293 57.471 56.400 -0.370 0.000 0.828 82 E CB -0.872 28.619 29.700 -0.347 0.000 0.763 82 E HN 0.874 9.234 8.360 -0.000 0.000 0.478 83 E N -0.292 119.788 120.200 -0.200 0.000 2.479 83 E HA 0.635 4.986 4.350 0.001 0.000 0.193 83 E C 1.314 177.974 176.600 0.100 0.000 1.049 83 E CA 0.333 56.754 56.400 0.035 0.000 0.870 83 E CB -0.248 29.525 29.700 0.122 0.000 0.944 83 E HN 0.914 9.274 8.360 -0.000 0.000 0.492 84 A N 1.096 123.998 122.820 0.136 0.000 2.566 84 A HA 0.342 4.662 4.320 0.001 0.000 0.245 84 A C 0.367 177.981 177.584 0.050 0.000 1.056 84 A CA 0.199 52.290 52.037 0.091 0.000 0.757 84 A CB -0.017 19.027 19.000 0.073 0.000 0.979 84 A HN 0.527 8.677 8.150 -0.000 0.000 0.508 85 Q N 0.716 120.540 119.800 0.039 0.000 2.297 85 Q HA 0.223 4.563 4.340 0.001 0.000 0.269 85 Q C 0.750 176.762 176.000 0.020 0.000 1.051 85 Q CA -0.638 55.191 55.803 0.043 0.000 0.869 85 Q CB 1.485 30.250 28.738 0.046 0.000 1.346 85 Q HN 0.920 9.190 8.270 -0.000 0.000 0.457 86 E N 1.080 121.292 120.200 0.020 0.000 2.187 86 E HA -0.325 4.025 4.350 0.001 0.000 0.199 86 E C 1.460 178.067 176.600 0.011 0.000 1.004 86 E CA 2.110 58.514 56.400 0.007 0.000 0.813 86 E CB 0.050 29.760 29.700 0.017 0.000 0.736 86 E HN 0.855 9.215 8.360 -0.000 0.000 0.468 87 D N 0.237 120.649 120.400 0.020 0.000 2.117 87 D HA -0.186 4.455 4.640 0.001 0.000 0.198 87 D C 1.797 178.116 176.300 0.032 0.000 0.982 87 D CA 1.405 55.420 54.000 0.025 0.000 0.828 87 D CB -0.525 40.288 40.800 0.021 0.000 0.967 87 D HN 0.287 8.657 8.370 -0.000 0.000 0.464 88 E N -0.365 119.852 120.200 0.028 0.000 2.031 88 E HA 0.028 4.379 4.350 0.001 0.000 0.193 88 E C 2.535 179.174 176.600 0.065 0.000 0.994 88 E CA 1.690 58.114 56.400 0.040 0.000 0.800 88 E CB -0.499 29.218 29.700 0.029 0.000 0.752 88 E HN 0.661 9.021 8.360 -0.000 0.000 0.447 89 I N 0.565 121.148 120.570 0.022 0.000 2.226 89 I HA -0.182 3.989 4.170 0.001 0.000 0.245 89 I C 2.316 178.465 176.117 0.053 0.000 1.100 89 I CA 2.161 63.445 61.300 -0.026 0.000 1.374 89 I CB -1.284 36.607 38.000 -0.182 0.000 1.057 89 I HN 0.116 8.326 8.210 -0.000 0.000 0.413 90 Q N 1.252 121.076 119.800 0.040 0.000 2.500 90 Q HA -0.001 4.340 4.340 0.001 0.000 0.213 90 Q C 1.759 177.833 176.000 0.124 0.000 0.974 90 Q CA 1.981 57.828 55.803 0.072 0.000 0.918 90 Q CB -0.681 28.078 28.738 0.035 0.000 0.980 90 Q HN 0.769 9.039 8.270 -0.000 0.000 0.505 91 E N -0.034 120.248 120.200 0.136 0.000 2.102 91 E HA 0.035 4.386 4.350 0.001 0.000 0.190 91 E C 1.859 178.562 176.600 0.171 0.000 0.971 91 E CA 1.360 57.836 56.400 0.126 0.000 0.821 91 E CB -0.861 28.893 29.700 0.090 0.000 0.777 91 E HN 0.516 8.876 8.360 -0.000 0.000 0.460 92 K N -0.591 119.963 120.400 0.257 0.000 2.374 92 K HA 0.468 4.789 4.320 0.001 0.000 0.196 92 K C 1.198 177.928 176.600 0.218 0.000 1.023 92 K CA 0.397 56.820 56.287 0.227 0.000 1.103 92 K CB -0.334 32.275 32.500 0.181 0.000 0.848 92 K HN 0.371 8.621 8.250 -0.000 0.000 0.528 93 F N -0.619 119.428 119.950 0.161 0.000 2.682 93 F HA 0.115 4.643 4.527 0.001 0.000 0.308 93 F C 1.994 177.957 175.800 0.271 0.000 1.093 93 F CA -0.508 57.632 58.000 0.234 0.000 1.244 93 F CB 0.248 39.324 39.000 0.126 0.000 1.052 93 F HN 0.383 8.683 8.300 -0.000 0.000 0.573 94 C N -2.216 117.279 119.300 0.326 0.000 2.735 94 C HA 0.105 4.565 4.460 0.001 0.000 0.271 94 C C 2.248 177.366 174.990 0.214 0.000 1.281 94 C CA 0.031 59.189 59.018 0.233 0.000 1.719 94 C CB -0.637 27.187 27.740 0.140 0.000 2.024 94 C HN 0.437 8.667 8.230 -0.000 0.000 0.566 95 D N 0.189 120.708 120.400 0.199 0.000 2.310 95 D HA -0.109 4.531 4.640 0.001 0.000 0.212 95 D C 0.864 177.101 176.300 -0.106 0.000 0.965 95 D CA 1.120 55.129 54.000 0.015 0.000 0.879 95 D CB -0.176 40.574 40.800 -0.085 0.000 0.921 95 D HN 0.678 9.048 8.370 -0.000 0.000 0.510 96 Y N -0.432 119.918 120.300 0.083 0.000 2.507 96 Y HA 0.412 4.963 4.550 0.002 0.000 0.254 96 Y C 1.235 177.195 175.900 0.101 0.000 1.171 96 Y CA 0.167 58.280 58.100 0.021 0.000 1.238 96 Y CB 1.194 39.573 38.460 -0.135 0.000 1.148 96 Y HN -0.024 8.256 8.280 -0.000 0.000 0.525 97 G N -0.297 108.716 108.800 0.354 0.000 2.352 97 G HA2 -0.002 3.959 3.960 0.001 0.000 0.302 97 G HA3 -0.002 3.959 3.960 0.001 0.000 0.302 97 G C -1.682 173.408 174.900 0.316 0.000 1.370 97 G CA -1.083 44.220 45.100 0.338 0.000 0.918 97 G HN -0.182 8.108 8.290 -0.000 0.000 0.610 98 E N 1.758 122.095 120.200 0.229 0.000 1.893 98 E HA 0.177 4.528 4.350 0.001 0.000 0.269 98 E C 1.184 177.844 176.600 0.101 0.000 1.129 98 E CA -0.628 55.854 56.400 0.138 0.000 0.904 98 E CB -0.022 29.742 29.700 0.106 0.000 1.077 98 E HN 0.533 8.893 8.360 -0.000 0.000 0.407 99 I N 1.800 122.356 120.570 -0.024 0.000 2.769 99 I HA -0.077 4.093 4.170 0.001 0.000 0.285 99 I C 1.425 177.500 176.117 -0.069 0.000 1.173 99 I CA 0.269 61.441 61.300 -0.213 0.000 1.389 99 I CB -0.743 37.042 38.000 -0.357 0.000 1.404 99 I HN 0.271 8.481 8.210 -0.000 0.000 0.544 100 K N 6.183 126.576 120.400 -0.011 0.000 2.044 100 K HA -0.135 4.186 4.320 0.001 0.000 0.210 100 K C 0.900 177.487 176.600 -0.021 0.000 1.049 100 K CA 1.801 58.096 56.287 0.015 0.000 0.927 100 K CB -0.431 32.099 32.500 0.051 0.000 0.713 100 K HN 0.866 9.116 8.250 -0.000 0.000 0.443 101 N N -2.561 116.111 118.700 -0.046 0.000 2.825 101 N HA 0.583 5.324 4.740 0.001 0.000 0.253 101 N C -1.658 173.804 175.510 -0.080 0.000 1.426 101 N CA -0.194 52.815 53.050 -0.068 0.000 0.851 101 N CB 2.007 40.442 38.487 -0.087 0.000 1.470 101 N HN 0.121 8.501 8.380 -0.000 0.000 0.517 102 I N -0.393 120.131 120.570 -0.077 0.000 2.994 102 I HA 0.493 4.663 4.170 0.001 0.000 0.306 102 I C -0.835 175.306 176.117 0.039 0.000 1.195 102 I CA -0.596 60.680 61.300 -0.039 0.000 1.001 102 I CB 2.147 40.118 38.000 -0.048 0.000 1.244 102 I HN 0.594 8.804 8.210 -0.000 0.000 0.437 103 H N 2.144 121.207 119.070 -0.011 0.000 3.083 103 H HA 0.546 5.102 4.556 0.001 0.000 0.339 103 H C -1.927 173.399 175.328 -0.005 0.000 1.020 103 H CA -0.703 55.356 56.048 0.019 0.000 1.360 103 H CB 1.877 31.689 29.762 0.082 0.000 1.811 103 H HN 0.441 8.721 8.280 -0.000 0.000 0.493 104 L N 4.794 126.034 121.223 0.029 0.000 2.401 104 L HA 0.368 4.709 4.340 0.001 0.000 0.263 104 L C -0.676 176.072 176.870 -0.204 0.000 1.004 104 L CA -0.429 54.353 54.840 -0.096 0.000 0.881 104 L CB 0.325 42.338 42.059 -0.076 0.000 1.219 104 L HN 0.618 8.848 8.230 -0.000 0.000 0.441 108 R N -1.420 119.019 120.500 -0.102 0.000 2.643 108 R HA 1.028 5.368 4.340 0.001 0.000 0.269 108 R C 1.010 177.273 176.300 -0.061 0.000 1.037 108 R CA 1.032 57.089 56.100 -0.070 0.000 0.894 108 R CB 0.190 30.463 30.300 -0.045 0.000 1.238 108 R HN 2.534 10.804 8.270 -0.000 0.000 0.459 109 R N 0.211 120.681 120.500 -0.051 0.000 3.405 109 R HA -0.180 4.161 4.340 0.001 0.000 0.258 109 R C 1.176 177.449 176.300 -0.045 0.000 1.030 109 R CA 2.376 58.453 56.100 -0.039 0.000 0.691 109 R CB -3.163 27.122 30.300 -0.024 0.000 1.093 109 R HN 2.553 10.823 8.270 -0.000 0.000 0.448 110 T N -4.132 110.376 114.554 -0.076 0.000 6.885 110 T HA -0.158 4.192 4.350 0.001 0.000 0.286 110 T C 1.175 175.824 174.700 -0.084 0.000 2.119 110 T CA 1.978 64.020 62.100 -0.098 0.000 3.358 110 T CB -1.419 67.422 68.868 -0.045 0.000 1.764 110 T HN 2.363 10.604 8.240 -0.000 0.000 1.202 111 G N -0.597 108.165 108.800 -0.063 0.000 2.358 111 G HA2 0.487 4.448 3.960 0.001 0.000 0.273 111 G HA3 0.487 4.448 3.960 0.001 0.000 0.273 111 G C 0.590 175.464 174.900 -0.044 0.000 1.215 111 G CA -0.583 44.510 45.100 -0.012 0.000 0.910 111 G HN 0.214 8.504 8.290 -0.000 0.000 0.467 112 F N 1.703 121.612 119.950 -0.068 0.000 2.202 112 F HA -0.032 4.496 4.527 0.001 0.000 0.301 112 F C 1.734 177.477 175.800 -0.095 0.000 1.082 112 F CA 1.344 59.303 58.000 -0.069 0.000 1.313 112 F CB 0.269 39.238 39.000 -0.053 0.000 1.024 112 F HN 0.286 8.586 8.300 -0.000 0.000 0.495 113 S N -1.788 113.929 115.700 0.029 0.000 2.661 113 S HA 0.401 4.872 4.470 0.001 0.000 0.285 113 S C 0.218 174.730 174.600 -0.147 0.000 1.138 113 S CA -0.807 57.345 58.200 -0.081 0.000 0.855 113 S CB 2.318 65.475 63.200 -0.072 0.000 1.136 113 S HN -0.131 8.179 8.310 -0.000 0.000 0.484 114 K N 0.569 120.810 120.400 -0.265 0.000 2.387 114 K HA 0.383 4.704 4.320 0.001 0.000 0.203 114 K C 0.968 177.413 176.600 -0.259 0.000 1.030 114 K CA 0.673 56.789 56.287 -0.285 0.000 1.099 114 K CB -0.204 32.031 32.500 -0.441 0.000 0.863 114 K HN 0.984 9.234 8.250 -0.000 0.000 0.529 115 G N 0.389 109.047 108.800 -0.236 0.000 2.159 115 G HA2 -0.299 3.662 3.960 0.001 0.000 0.256 115 G HA3 -0.299 3.662 3.960 0.001 0.000 0.256 115 G C -0.284 174.558 174.900 -0.098 0.000 0.977 115 G CA 0.902 45.926 45.100 -0.126 0.000 0.652 115 G HN 0.426 8.716 8.290 -0.000 0.000 0.531 116 Y N -2.455 117.750 120.300 -0.158 0.000 2.625 116 Y HA 0.863 5.414 4.550 0.002 0.000 0.338 116 Y C -0.333 175.447 175.900 -0.201 0.000 1.123 116 Y CA -1.798 56.130 58.100 -0.287 0.000 1.046 116 Y CB 0.979 39.183 38.460 -0.427 0.000 1.299 116 Y HN 1.172 9.452 8.280 -0.000 0.000 0.464 117 A N 2.099 124.929 122.820 0.016 0.000 2.547 117 A HA 0.701 5.022 4.320 0.001 0.000 0.297 117 A C -2.059 175.602 177.584 0.128 0.000 1.056 117 A CA -0.941 51.124 52.037 0.047 0.000 0.688 117 A CB 1.335 20.261 19.000 -0.123 0.000 1.282 117 A HN 0.837 8.987 8.150 -0.000 0.000 0.400 118 L N 2.705 124.072 121.223 0.240 0.000 2.314 118 L HA 0.352 4.693 4.340 0.001 0.000 0.275 118 L C -0.652 176.314 176.870 0.161 0.000 1.068 118 L CA -0.674 54.333 54.840 0.279 0.000 0.894 118 L CB 0.865 43.149 42.059 0.375 0.000 1.275 118 L HN 0.450 8.680 8.230 -0.000 0.000 0.432 119 V N 2.572 122.538 119.914 0.087 0.000 2.461 119 V HA 0.193 4.314 4.120 0.001 0.000 0.275 119 V C 0.260 176.430 176.094 0.127 0.000 1.047 119 V CA -0.354 61.953 62.300 0.013 0.000 0.955 119 V CB 1.557 33.341 31.823 -0.064 0.000 0.988 119 V HN 0.672 8.862 8.190 -0.000 0.000 0.471 120 E N 3.749 123.967 120.200 0.029 0.000 2.187 120 E HA 0.490 4.841 4.350 0.001 0.000 0.268 120 E C -1.849 174.769 176.600 0.030 0.000 0.896 120 E CA -0.632 55.847 56.400 0.131 0.000 0.766 120 E CB 1.361 31.128 29.700 0.112 0.000 1.142 120 E HN 0.629 8.989 8.360 -0.000 0.000 0.408 121 Y N 1.979 122.429 120.300 0.251 0.000 2.352 121 Y HA 0.265 4.816 4.550 0.001 0.000 0.339 121 Y C 1.476 177.535 175.900 0.264 0.000 0.992 121 Y CA 0.151 58.393 58.100 0.237 0.000 1.100 121 Y CB 1.787 40.389 38.460 0.236 0.000 1.192 121 Y HN 0.791 9.071 8.280 -0.000 0.000 0.458 122 E N 1.124 121.532 120.200 0.347 0.000 2.097 122 E HA -0.153 4.198 4.350 0.001 0.000 0.196 122 E C 1.271 178.087 176.600 0.361 0.000 1.000 122 E CA 1.995 58.560 56.400 0.276 0.000 0.804 122 E CB -0.705 29.113 29.700 0.198 0.000 0.740 122 E HN 0.664 9.024 8.360 -0.000 0.000 0.454 123 T N -4.010 110.771 114.554 0.378 0.000 2.891 123 T HA 0.323 4.674 4.350 0.001 0.000 0.294 123 T C 0.985 175.936 174.700 0.419 0.000 1.065 123 T CA 0.420 62.735 62.100 0.359 0.000 0.936 123 T CB 1.253 70.252 68.868 0.218 0.000 1.415 123 T HN 0.395 8.635 8.240 -0.000 0.000 0.572 124 H N -1.072 118.008 119.070 0.016 0.000 3.091 124 H HA 0.271 4.828 4.556 0.001 0.000 0.249 124 H C 2.138 177.367 175.328 -0.165 0.000 0.985 124 H CA 0.947 56.745 56.048 -0.416 0.000 1.177 124 H CB -0.454 28.634 29.762 -1.122 0.000 1.456 124 H HN 0.688 8.968 8.280 -0.000 0.000 0.467 125 K N 1.573 121.999 120.400 0.044 0.000 2.057 125 K HA -0.105 4.216 4.320 0.001 0.000 0.207 125 K C 2.138 178.683 176.600 -0.092 0.000 1.049 125 K CA 1.762 58.060 56.287 0.018 0.000 0.931 125 K CB -0.703 31.831 32.500 0.056 0.000 0.714 125 K HN 0.601 8.851 8.250 -0.000 0.000 0.440 126 Q N -0.649 119.086 119.800 -0.109 0.000 2.096 126 Q HA 0.126 4.466 4.340 0.001 0.000 0.197 126 Q C 2.656 178.282 176.000 -0.623 0.000 0.964 126 Q CA 0.964 56.609 55.803 -0.264 0.000 0.838 126 Q CB -0.206 28.437 28.738 -0.158 0.000 0.906 126 Q HN 0.575 8.845 8.270 -0.000 0.000 0.444 127 A N 1.383 123.898 122.820 -0.508 0.000 1.892 127 A HA -0.210 4.111 4.320 0.001 0.000 0.218 127 A C 2.096 179.316 177.584 -0.607 0.000 1.188 127 A CA 1.531 53.289 52.037 -0.465 0.000 0.631 127 A CB -0.644 18.432 19.000 0.127 0.000 0.822 127 A HN 0.352 8.502 8.150 -0.000 0.000 0.447 128 L N -0.488 120.450 121.223 -0.473 0.000 2.044 128 L HA 0.091 4.432 4.340 0.001 0.000 0.205 128 L C 2.641 179.288 176.870 -0.372 0.000 1.075 128 L CA 2.176 56.760 54.840 -0.427 0.000 0.747 128 L CB -1.045 40.903 42.059 -0.185 0.000 0.903 128 L HN 0.326 8.556 8.230 -0.000 0.000 0.435 129 A N -0.109 122.537 122.820 -0.290 0.000 1.917 129 A HA -0.203 4.117 4.320 0.001 0.000 0.219 129 A C 2.448 179.765 177.584 -0.446 0.000 1.182 129 A CA 2.340 54.259 52.037 -0.197 0.000 0.633 129 A CB -1.279 17.717 19.000 -0.007 0.000 0.819 129 A HN 0.632 8.783 8.150 -0.000 0.000 0.448 130 A N -0.707 121.672 122.820 -0.735 0.000 1.872 130 A HA -0.100 4.221 4.320 0.001 0.000 0.214 130 A C 2.220 179.371 177.584 -0.722 0.000 1.187 130 A CA 2.341 53.718 52.037 -1.100 0.000 0.614 130 A CB -0.750 17.673 19.000 -0.962 0.000 0.826 130 A HN 0.489 8.639 8.150 -0.000 0.000 0.442 131 K N -0.018 120.027 120.400 -0.592 0.000 2.127 131 K HA -0.207 4.113 4.320 0.001 0.000 0.208 131 K C 1.868 178.242 176.600 -0.376 0.000 1.047 131 K CA 2.258 58.239 56.287 -0.510 0.000 0.927 131 K CB -0.555 31.484 32.500 -0.768 0.000 0.716 131 K HN 0.787 9.037 8.250 -0.000 0.000 0.450 132 E N -1.277 118.720 120.200 -0.338 0.000 2.086 132 E HA 0.142 4.493 4.350 0.001 0.000 0.190 132 E C 2.188 178.669 176.600 -0.198 0.000 0.975 132 E CA 0.808 57.078 56.400 -0.217 0.000 0.813 132 E CB -0.162 29.447 29.700 -0.153 0.000 0.768 132 E HN 0.532 8.892 8.360 -0.000 0.000 0.457 133 A N 0.607 123.272 122.820 -0.257 0.000 2.016 133 A HA 0.002 4.323 4.320 0.001 0.000 0.217 133 A C 1.838 179.278 177.584 -0.240 0.000 1.162 133 A CA 0.699 52.623 52.037 -0.187 0.000 0.662 133 A CB -0.085 18.883 19.000 -0.055 0.000 0.812 133 A HN 0.128 8.278 8.150 -0.000 0.000 0.450 134 L N -0.400 120.586 121.223 -0.395 0.000 2.667 134 L HA 0.120 4.461 4.340 0.001 0.000 0.232 134 L C 1.767 178.525 176.870 -0.187 0.000 1.138 134 L CA -0.128 54.502 54.840 -0.349 0.000 0.921 134 L CB -0.129 41.529 42.059 -0.669 0.000 1.180 134 L HN 0.291 8.521 8.230 -0.000 0.000 0.487 135 N N 1.127 119.730 118.700 -0.162 0.000 2.166 135 N HA -0.117 4.624 4.740 0.001 0.000 0.186 135 N C 1.706 177.182 175.510 -0.057 0.000 1.019 135 N CA 1.570 54.560 53.050 -0.100 0.000 0.856 135 N CB 0.086 38.511 38.487 -0.103 0.000 0.993 135 N HN 0.258 8.638 8.380 -0.000 0.000 0.426 136 G N -1.295 107.473 108.800 -0.054 0.000 3.126 136 G HA2 0.400 4.360 3.960 0.001 0.000 0.224 136 G HA3 0.400 4.360 3.960 0.001 0.000 0.224 136 G C 0.190 175.078 174.900 -0.019 0.000 1.142 136 G CA 0.257 45.339 45.100 -0.030 0.000 0.759 136 G HN 0.471 8.761 8.290 -0.000 0.000 0.550 137 A N 0.039 122.845 122.820 -0.023 0.000 2.624 137 A HA 0.413 4.734 4.320 0.001 0.000 0.231 137 A C 0.641 178.233 177.584 0.013 0.000 1.034 137 A CA 1.204 53.239 52.037 -0.002 0.000 0.754 137 A CB -0.109 18.899 19.000 0.014 0.000 0.953 137 A HN 0.939 9.089 8.150 -0.000 0.000 0.509 138 E N 1.476 121.683 120.200 0.012 0.000 3.037 138 E HA 0.492 4.843 4.350 0.001 0.000 0.220 138 E C -0.596 176.005 176.600 0.002 0.000 1.142 138 E CA -0.082 56.322 56.400 0.006 0.000 0.888 138 E CB 0.565 30.263 29.700 -0.004 0.000 1.329 138 E HN 1.509 9.869 8.360 -0.000 0.000 0.409 139 I N 2.974 123.553 120.570 0.015 0.000 2.488 139 I HA 0.500 4.671 4.170 0.001 0.000 0.299 139 I C 1.067 177.153 176.117 -0.052 0.000 0.984 139 I CA -0.557 60.744 61.300 0.002 0.000 1.250 139 I CB 0.810 38.836 38.000 0.044 0.000 1.389 139 I HN 0.866 9.076 8.210 -0.000 0.000 0.488 140 M N 5.112 124.646 119.600 -0.111 0.000 2.333 140 M HA -0.262 4.219 4.480 0.001 0.000 0.199 140 M C 1.206 177.260 176.300 -0.411 0.000 0.376 140 M CA 1.234 56.362 55.300 -0.286 0.000 0.440 140 M CB -2.384 30.026 32.600 -0.316 0.000 1.506 140 M HN 1.573 9.863 8.290 -0.000 0.000 0.889 141 G N -0.587 108.095 108.800 -0.196 0.000 2.579 141 G HA2 -0.303 3.657 3.960 0.001 0.000 0.222 141 G HA3 -0.303 3.657 3.960 0.001 0.000 0.222 141 G C -0.034 174.840 174.900 -0.043 0.000 1.201 141 G CA 0.593 45.615 45.100 -0.130 0.000 0.710 141 G HN 0.572 8.862 8.290 -0.000 0.000 0.516 142 Q N 1.330 121.128 119.800 -0.002 0.000 2.260 142 Q HA 0.598 4.938 4.340 0.001 0.000 0.242 142 Q C -0.060 175.957 176.000 0.028 0.000 0.932 142 Q CA 0.007 55.838 55.803 0.046 0.000 0.891 142 Q CB 0.814 29.619 28.738 0.111 0.000 1.222 142 Q HN 0.334 8.604 8.270 -0.000 0.000 0.453 143 T N 3.193 117.761 114.554 0.023 0.000 2.913 143 T HA 0.433 4.784 4.350 0.001 0.000 0.287 143 T C 0.223 174.935 174.700 0.021 0.000 1.008 143 T CA -0.473 61.637 62.100 0.017 0.000 1.067 143 T CB 0.359 69.232 68.868 0.008 0.000 0.996 143 T HN 0.553 8.793 8.240 -0.000 0.000 0.513 144 I N -0.394 120.189 120.570 0.022 0.000 3.100 144 I HA 0.831 5.002 4.170 0.001 0.000 0.312 144 I C -0.754 175.366 176.117 0.005 0.000 1.063 144 I CA -1.390 59.923 61.300 0.022 0.000 1.031 144 I CB 1.870 39.906 38.000 0.059 0.000 1.243 144 I HN 0.346 8.556 8.210 -0.000 0.000 0.483 145 Q N 2.225 122.020 119.800 -0.008 0.000 2.303 145 Q HA 0.510 4.851 4.340 0.001 0.000 0.267 145 Q C -1.945 174.040 176.000 -0.024 0.000 1.011 145 Q CA -0.493 55.298 55.803 -0.019 0.000 0.740 145 Q CB 1.877 30.603 28.738 -0.020 0.000 1.250 145 Q HN 0.637 8.907 8.270 -0.000 0.000 0.458 146 V N 4.583 124.481 119.914 -0.026 0.000 2.370 146 V HA 0.563 4.683 4.120 0.001 0.000 0.279 146 V C -0.316 175.726 176.094 -0.087 0.000 1.029 146 V CA -0.374 61.909 62.300 -0.029 0.000 0.870 146 V CB 1.467 33.266 31.823 -0.040 0.000 0.984 146 V HN 0.785 8.975 8.190 -0.000 0.000 0.451 147 D N 2.140 122.516 120.400 -0.040 0.000 2.523 147 D HA 0.333 4.973 4.640 0.001 0.000 0.236 147 D C -0.921 175.386 176.300 0.011 0.000 1.094 147 D CA -0.470 53.510 54.000 -0.033 0.000 0.942 147 D CB 2.204 43.064 40.800 0.100 0.000 1.447 147 D HN 0.442 8.812 8.370 -0.000 0.000 0.479 148 W N 0.824 122.193 121.300 0.115 0.000 2.253 148 W HA 0.107 4.767 4.660 0.001 0.000 0.322 148 W C 1.716 178.301 176.519 0.109 0.000 1.342 148 W CA -0.663 56.772 57.345 0.149 0.000 1.218 148 W CB 0.704 30.259 29.460 0.159 0.000 1.205 148 W HN 0.406 8.586 8.180 -0.000 0.000 0.551 149 C N 3.575 123.096 119.300 0.368 0.000 2.489 149 C HA 0.041 4.502 4.460 0.001 0.000 0.279 149 C C 0.783 175.558 174.990 -0.358 0.000 1.266 149 C CA 0.379 59.361 59.018 -0.059 0.000 1.707 149 C CB -0.950 26.715 27.740 -0.126 0.000 2.059 149 C HN 0.438 8.668 8.230 -0.000 0.000 0.481 150 F N 0.631 120.683 119.950 0.170 0.000 2.444 150 F HA 0.566 5.093 4.527 0.001 0.000 0.342 150 F C 0.267 176.118 175.800 0.086 0.000 1.121 150 F CA -0.631 57.415 58.000 0.076 0.000 0.997 150 F CB 0.965 39.978 39.000 0.022 0.000 1.130 150 F HN -0.142 8.158 8.300 -0.000 0.000 0.454 151 V N 1.536 121.568 119.914 0.196 0.000 3.234 151 V HA 0.413 4.534 4.120 0.001 0.000 0.317 151 V C 0.112 176.265 176.094 0.098 0.000 1.081 151 V CA -0.995 61.382 62.300 0.127 0.000 1.037 151 V CB 1.767 33.644 31.823 0.089 0.000 1.148 151 V HN 0.596 8.786 8.190 -0.000 0.000 0.453 152 K N -0.503 119.932 120.400 0.058 0.000 3.135 152 K HA 0.716 5.037 4.320 0.001 0.000 0.210 152 K C -0.121 176.493 176.600 0.024 0.000 1.176 152 K CA 0.085 56.392 56.287 0.033 0.000 1.064 152 K CB 0.067 32.578 32.500 0.018 0.000 1.009 152 K HN 2.139 10.389 8.250 -0.000 0.000 0.472 153 G N 1.405 110.221 108.800 0.028 0.000 2.339 153 G HA2 0.256 4.216 3.960 0.001 0.000 0.381 153 G HA3 0.256 4.216 3.960 0.001 0.000 0.381 153 G C -2.942 171.971 174.900 0.021 0.000 1.400 153 G CA -0.363 44.748 45.100 0.019 0.000 1.002 153 G HN 0.515 8.805 8.290 -0.000 0.000 0.633 154 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 154 P CA 0.000 63.108 63.100 0.014 0.000 0.800 154 P CB 0.000 31.706 31.700 0.010 0.000 0.726