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 2k8c_1_B DATA FIRST_RESID 49 DATA SEQUENCE ANQQTSGKVL YEGKEFDYVF SIDVNEGGPS YKLPYNTSDD PWLTAYNFLQ DATA SEQUENCE KNDLNPMFLD QVAKFIIDNT KGQMLGLGNP 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 49 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 49 A C 0.000 177.581 177.584 -0.005 0.000 1.274 49 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 49 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 50 N N 3.045 121.740 118.700 -0.009 0.000 3.178 50 N HA -0.047 4.686 4.740 -0.013 0.000 0.300 50 N C -0.718 174.786 175.510 -0.010 0.000 1.242 50 N CA 0.186 53.229 53.050 -0.012 0.000 1.192 50 N CB -1.346 37.131 38.487 -0.016 0.000 1.463 50 N HN 0.406 8.781 8.380 -0.009 0.000 0.539 51 Q N 0.153 119.949 119.800 -0.007 0.000 2.570 51 Q HA 0.095 4.431 4.340 -0.007 0.000 0.222 51 Q C -0.289 175.709 176.000 -0.004 0.000 0.769 51 Q CA 0.562 56.361 55.803 -0.006 0.000 0.934 51 Q CB 1.542 30.278 28.738 -0.004 0.000 1.309 51 Q HN -0.059 8.144 8.270 -0.006 0.064 0.565 52 Q N 0.152 119.950 119.800 -0.002 0.000 2.235 52 Q HA 0.279 4.619 4.340 -0.000 0.000 0.256 52 Q C 0.109 176.109 176.000 0.001 0.000 0.951 52 Q CA -0.788 55.016 55.803 0.001 0.000 0.890 52 Q CB 0.991 29.731 28.738 0.004 0.000 1.279 52 Q HN -0.196 8.073 8.270 -0.002 0.000 0.444 53 T N 0.387 114.943 114.554 0.003 0.000 3.609 53 T HA -0.013 4.337 4.350 0.000 0.000 0.245 53 T C -0.003 174.705 174.700 0.013 0.000 0.980 53 T CA 0.021 62.124 62.100 0.005 0.000 0.940 53 T CB -0.989 67.883 68.868 0.007 0.000 1.105 53 T HN 0.398 8.640 8.240 0.004 0.000 0.627 54 S N 1.583 117.290 115.700 0.013 0.000 2.486 54 S HA 0.054 4.539 4.470 0.025 0.000 0.220 54 S C 0.919 175.531 174.600 0.021 0.000 1.011 54 S CA 1.319 59.531 58.200 0.019 0.000 0.921 54 S CB 0.519 63.730 63.200 0.017 0.000 0.785 54 S HN -0.221 7.963 8.310 0.008 0.131 0.517 55 G N 2.483 111.289 108.800 0.011 0.000 3.424 55 G HA2 -0.020 3.949 3.960 0.015 0.000 0.263 55 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.263 55 G C -2.100 172.798 174.900 -0.003 0.000 1.310 55 G CA -0.046 45.057 45.100 0.006 0.000 1.089 55 G HN -0.449 7.813 8.290 0.006 0.032 0.534 56 K N -1.285 119.122 120.400 0.012 0.000 2.587 56 K HA 0.145 4.463 4.320 -0.004 0.000 0.276 56 K C -1.623 175.011 176.600 0.057 0.000 0.956 56 K CA -1.056 55.240 56.287 0.015 0.000 0.857 56 K CB 3.126 35.626 32.500 -0.001 0.000 1.431 56 K HN -0.740 7.401 8.250 0.023 0.122 0.420 57 V N 3.989 123.959 119.914 0.094 0.000 2.334 57 V HA 0.160 4.348 4.120 0.112 0.000 0.267 57 V C -1.703 174.506 176.094 0.192 0.000 1.040 57 V CA -1.082 61.301 62.300 0.139 0.000 0.866 57 V CB -0.126 31.792 31.823 0.159 0.000 1.019 57 V HN 0.477 8.720 8.190 0.088 0.000 0.468 58 L N 10.442 131.752 121.223 0.145 0.000 2.334 58 L HA 0.218 4.831 4.340 0.144 -0.187 0.286 58 L C -1.274 175.693 176.870 0.161 0.000 1.108 58 L CA -0.740 54.179 54.840 0.130 0.000 0.875 58 L CB -0.480 41.617 42.059 0.064 0.000 1.246 58 L HN 0.363 8.659 8.230 0.110 0.000 0.439 59 Y N 5.451 125.790 120.300 0.065 0.000 2.331 59 Y HA 0.303 4.873 4.550 0.033 0.000 0.338 59 Y C -0.304 175.627 175.900 0.052 0.000 0.992 59 Y CA -1.760 56.367 58.100 0.045 0.000 1.121 59 Y CB 1.856 40.332 38.460 0.027 0.000 1.184 59 Y HN 0.833 9.329 8.280 0.358 0.000 0.469 60 E N 7.219 127.334 120.200 -0.142 0.000 2.539 60 E HA -0.437 3.867 4.350 -0.078 0.000 0.253 60 E C -0.275 176.196 176.600 -0.216 0.000 1.145 60 E CA 0.348 56.632 56.400 -0.194 0.000 0.738 60 E CB -2.788 26.766 29.700 -0.242 0.000 1.308 60 E HN 1.149 9.522 8.360 0.022 0.000 0.409 61 G N -5.369 103.342 108.800 -0.148 0.000 2.143 61 G HA2 -0.462 3.464 3.960 -0.057 0.000 0.249 61 G HA3 -0.462 3.447 3.960 -0.085 0.000 0.249 61 G C -1.316 173.516 174.900 -0.114 0.000 0.981 61 G CA 0.004 45.044 45.100 -0.100 0.000 0.665 61 G HN 0.263 8.464 8.290 -0.103 0.027 0.528 62 K N 0.794 121.077 120.400 -0.195 0.000 2.345 62 K HA 0.314 4.613 4.320 -0.035 0.000 0.255 62 K C -1.751 174.903 176.600 0.090 0.000 0.934 62 K CA -1.439 54.791 56.287 -0.095 0.000 0.801 62 K CB 2.357 34.743 32.500 -0.190 0.000 1.137 62 K HN -0.106 7.772 8.250 -0.309 0.186 0.424 63 E N 5.281 125.544 120.200 0.105 0.000 2.259 63 E HA 0.168 4.792 4.350 0.161 -0.177 0.281 63 E C -0.957 175.736 176.600 0.155 0.000 1.027 63 E CA 0.184 56.655 56.400 0.119 0.000 0.838 63 E CB 0.905 30.612 29.700 0.011 0.000 1.066 63 E HN 0.378 8.766 8.360 0.046 0.000 0.401 64 F N 4.159 124.163 119.950 0.090 0.000 2.685 64 F HA 0.234 4.764 4.527 0.005 0.000 0.315 64 F C -0.634 175.131 175.800 -0.059 0.000 1.126 64 F CA -1.048 56.974 58.000 0.037 0.000 0.950 64 F CB 4.291 43.351 39.000 0.101 0.000 1.360 64 F HN 0.288 8.762 8.300 0.290 0.000 0.469 65 D N 1.542 121.995 120.400 0.088 0.000 2.092 65 D HA -0.151 4.326 4.640 -0.271 0.000 0.203 65 D C -0.163 175.988 176.300 -0.249 0.000 0.978 65 D CA 3.148 56.993 54.000 -0.258 0.000 0.861 65 D CB 0.562 41.049 40.800 -0.521 0.000 1.005 65 D HN 0.237 8.744 8.370 0.228 0.000 0.450 66 Y N -3.171 117.239 120.300 0.184 0.000 2.485 66 Y HA 0.140 4.763 4.550 0.122 0.000 0.345 66 Y C -1.480 174.466 175.900 0.077 0.000 0.998 66 Y CA -1.026 57.163 58.100 0.149 0.000 1.059 66 Y CB 2.762 41.343 38.460 0.201 0.000 1.234 66 Y HN 0.404 8.734 8.280 0.083 0.000 0.461 67 V N -2.661 117.371 119.914 0.196 0.000 2.760 67 V HA 0.963 5.219 4.120 -0.150 -0.226 0.309 67 V C -2.099 174.041 176.094 0.076 0.000 1.077 67 V CA -2.349 59.930 62.300 -0.034 0.000 0.910 67 V CB 3.449 35.150 31.823 -0.203 0.000 1.008 67 V HN 0.001 8.350 8.190 0.265 0.000 0.424 68 F N 6.153 125.975 119.950 -0.213 0.000 2.449 68 F HA 0.444 4.864 4.527 -0.179 0.000 0.342 68 F C -1.732 173.917 175.800 -0.251 0.000 1.127 68 F CA -2.428 55.438 58.000 -0.224 0.000 0.975 68 F CB 3.220 42.066 39.000 -0.257 0.000 1.146 68 F HN 0.854 8.984 8.300 -0.097 0.111 0.444 69 S N 8.252 123.548 115.700 -0.673 0.000 2.443 69 S HA 0.082 4.427 4.470 -0.388 -0.107 0.284 69 S C -0.583 173.497 174.600 -0.867 0.000 1.206 69 S CA 0.789 58.630 58.200 -0.598 0.000 1.074 69 S CB 0.100 63.065 63.200 -0.391 0.000 0.963 69 S HN 0.590 8.598 8.310 -0.505 0.000 0.501 70 I N 7.530 127.796 120.570 -0.507 0.000 2.227 70 I HA -0.057 3.770 4.170 -0.572 0.000 0.297 70 I C -0.451 175.529 176.117 -0.228 0.000 1.173 70 I CA -1.894 59.183 61.300 -0.371 0.000 1.356 70 I CB -2.551 35.388 38.000 -0.102 0.000 1.485 70 I HN 0.845 8.761 8.210 -0.319 0.103 0.604 71 D N 7.426 127.656 120.400 -0.283 0.000 2.671 71 D HA -0.058 4.485 4.640 -0.162 0.000 0.228 71 D C -0.497 175.720 176.300 -0.139 0.000 1.102 71 D CA -0.301 53.588 54.000 -0.185 0.000 1.044 71 D CB -1.599 39.095 40.800 -0.176 0.000 1.113 71 D HN -0.011 8.117 8.370 -0.404 0.000 0.480 72 V N 2.731 122.568 119.914 -0.129 0.000 3.235 72 V HA -0.042 4.005 4.120 -0.122 0.000 0.259 72 V C -0.961 175.079 176.094 -0.091 0.000 1.133 72 V CA 0.381 62.596 62.300 -0.142 0.000 1.128 72 V CB 0.961 32.603 31.823 -0.301 0.000 0.757 72 V HN -0.186 7.872 8.190 -0.107 0.067 0.469 73 N N -1.731 116.917 118.700 -0.088 0.000 2.329 73 N HA 0.114 4.825 4.740 -0.050 0.000 0.282 73 N C -1.746 173.714 175.510 -0.084 0.000 1.198 73 N CA -0.580 52.426 53.050 -0.074 0.000 0.790 73 N CB 2.239 40.678 38.487 -0.080 0.000 1.579 73 N HN -0.460 7.815 8.380 -0.104 0.043 0.475 74 E N 1.011 121.173 120.200 -0.064 0.000 2.145 74 E HA 0.134 4.440 4.350 -0.073 0.000 0.262 74 E C -0.144 176.422 176.600 -0.057 0.000 0.883 74 E CA -0.186 56.178 56.400 -0.061 0.000 0.748 74 E CB 0.180 29.854 29.700 -0.044 0.000 1.140 74 E HN 0.465 8.795 8.360 -0.049 0.000 0.417 75 G N 3.630 112.390 108.800 -0.068 0.000 2.526 75 G HA2 -0.252 3.673 3.960 -0.058 0.000 0.225 75 G HA3 -0.252 3.679 3.960 -0.048 0.000 0.225 75 G C -1.122 173.735 174.900 -0.072 0.000 1.120 75 G CA -0.053 45.011 45.100 -0.060 0.000 0.904 75 G HN 0.554 8.797 8.290 -0.078 0.000 0.498 76 G N -0.572 108.167 108.800 -0.103 0.000 2.635 76 G HA2 0.161 4.062 3.960 -0.099 0.000 0.194 76 G HA3 0.161 4.101 3.960 -0.133 -0.059 0.194 76 G C -3.069 171.719 174.900 -0.186 0.000 1.198 76 G CA 0.030 45.053 45.100 -0.127 0.000 0.972 76 G HN -0.300 7.924 8.290 -0.111 0.000 0.520 77 P HA 0.173 4.440 4.420 -0.255 0.000 0.276 77 P C -1.141 175.835 177.300 -0.541 0.000 1.264 77 P CA -0.258 62.599 63.100 -0.405 0.000 0.769 77 P CB 0.222 31.595 31.700 -0.544 0.000 0.840 78 S N 4.703 120.225 115.700 -0.296 0.000 2.700 78 S HA -0.048 4.282 4.470 -0.233 0.000 0.321 78 S C -0.722 173.808 174.600 -0.117 0.000 1.161 78 S CA 0.083 58.159 58.200 -0.207 0.000 1.078 78 S CB -0.453 62.683 63.200 -0.107 0.000 1.302 78 S HN 0.203 8.392 8.310 -0.201 0.000 0.540 79 Y N 5.307 125.607 120.300 -0.001 0.000 2.442 79 Y HA -0.199 4.485 4.550 0.224 0.000 0.330 79 Y C -0.311 175.576 175.900 -0.023 0.000 1.129 79 Y CA 0.296 58.459 58.100 0.106 0.000 1.365 79 Y CB 0.501 39.037 38.460 0.127 0.000 1.233 79 Y HN -0.518 7.615 8.280 -0.246 0.000 0.529 80 K N 4.007 124.478 120.400 0.118 0.000 2.579 80 K HA 0.386 4.692 4.320 -0.305 -0.169 0.250 80 K C -2.012 174.048 176.600 -0.899 0.000 0.952 80 K CA -1.336 54.766 56.287 -0.309 0.000 0.857 80 K CB 1.980 34.347 32.500 -0.222 0.000 1.123 80 K HN 0.179 8.662 8.250 0.387 0.000 0.433 81 L N 5.084 125.770 121.223 -0.896 0.000 2.313 81 L HA 0.412 3.489 4.340 -2.105 0.000 0.282 81 L C -2.976 173.421 176.870 -0.787 0.000 1.092 81 L CA -3.025 51.138 54.840 -1.127 0.000 0.831 81 L CB 2.465 44.204 42.059 -0.533 0.000 1.159 81 L HN 0.606 8.507 8.230 -0.547 0.000 0.442 82 P HA 0.433 4.516 4.420 -0.796 -0.141 0.296 82 P C -1.900 175.030 177.300 -0.618 0.000 1.306 82 P CA -1.194 61.301 63.100 -1.008 0.000 0.818 82 P CB 0.808 31.527 31.700 -1.635 0.000 0.969 83 Y N 5.772 125.877 120.300 -0.325 0.000 2.442 83 Y HA 0.226 4.779 4.550 0.005 0.000 0.344 83 Y C -2.854 173.232 175.900 0.309 0.000 0.976 83 Y CA -1.518 56.601 58.100 0.031 0.000 1.040 83 Y CB 4.477 42.985 38.460 0.080 0.000 1.228 83 Y HN 1.048 9.196 8.280 -0.043 0.107 0.451 84 N N 3.532 122.049 118.700 -0.304 0.000 2.443 84 N HA 0.414 5.137 4.740 -0.207 -0.107 0.293 84 N C 0.191 175.262 175.510 -0.733 0.000 1.159 84 N CA -1.977 50.874 53.050 -0.331 0.000 0.904 84 N CB 2.681 41.095 38.487 -0.122 0.000 1.214 84 N HN 0.075 8.254 8.380 -0.336 0.000 0.513 85 T N -3.500 110.804 114.554 -0.418 0.000 3.496 85 T HA 0.008 4.225 4.350 -0.222 0.000 0.253 85 T C -0.106 174.494 174.700 -0.167 0.000 1.134 85 T CA 1.114 63.063 62.100 -0.252 0.000 0.993 85 T CB -0.595 68.188 68.868 -0.141 0.000 1.018 85 T HN 0.837 9.304 8.240 -0.346 -0.435 0.571 86 S N -0.775 114.804 115.700 -0.202 0.000 3.022 86 S HA 0.180 4.626 4.470 -0.040 0.000 0.247 86 S C -1.464 173.113 174.600 -0.038 0.000 0.845 86 S CA -0.112 58.039 58.200 -0.081 0.000 1.104 86 S CB 1.399 64.560 63.200 -0.065 0.000 1.228 86 S HN -0.384 7.809 8.310 -0.319 -0.075 0.532 87 D N 1.544 121.916 120.400 -0.047 0.000 2.450 87 D HA 0.185 4.878 4.640 0.090 0.000 0.238 87 D C -2.129 174.302 176.300 0.218 0.000 1.020 87 D CA -0.806 53.256 54.000 0.103 0.000 1.010 87 D CB 3.458 44.340 40.800 0.137 0.000 1.342 87 D HN -0.790 7.472 8.370 -0.180 0.000 0.530 88 D N -0.050 120.435 120.400 0.141 0.000 2.217 88 D HA 0.528 5.109 4.640 -0.098 0.000 0.243 88 D C -0.517 175.622 176.300 -0.268 0.000 1.054 88 D CA -2.923 51.035 54.000 -0.071 0.000 0.838 88 D CB 2.110 42.915 40.800 0.007 0.000 1.162 88 D HN 0.054 8.515 8.370 0.151 0.000 0.472 89 P HA -0.248 3.894 4.420 -0.463 0.000 0.216 89 P C 1.043 178.145 177.300 -0.329 0.000 1.167 89 P CA 3.245 65.983 63.100 -0.603 0.000 0.933 89 P CB -0.069 31.092 31.700 -0.899 0.000 0.793 90 W N -6.888 114.448 121.300 0.060 0.000 2.374 90 W HA -0.171 4.544 4.660 0.092 0.000 0.288 90 W C 1.792 178.387 176.519 0.127 0.000 1.218 90 W CA 2.341 59.733 57.345 0.079 0.000 1.245 90 W CB -1.563 27.918 29.460 0.035 0.000 1.126 90 W HN -0.030 7.078 8.180 -1.786 0.000 0.545 91 L N -0.083 121.330 121.223 0.317 0.000 2.023 91 L HA -0.406 4.123 4.340 0.315 0.000 0.205 91 L C 2.125 179.157 176.870 0.270 0.000 1.073 91 L CA 3.023 58.040 54.840 0.295 0.000 0.745 91 L CB -0.479 41.732 42.059 0.252 0.000 0.900 91 L HN -0.497 7.717 8.230 0.159 0.111 0.435 92 T N 0.683 115.365 114.554 0.214 0.000 2.746 92 T HA -0.405 4.084 4.350 0.232 0.000 0.267 92 T C 1.764 176.592 174.700 0.213 0.000 1.039 92 T CA 4.772 67.005 62.100 0.223 0.000 1.142 92 T CB -0.328 68.709 68.868 0.281 0.000 0.866 92 T HN 0.222 8.560 8.240 0.163 0.000 0.444 93 A N 1.339 124.275 122.820 0.192 0.000 1.902 93 A HA -0.247 4.195 4.320 0.203 0.000 0.217 93 A C 1.597 179.339 177.584 0.264 0.000 1.181 93 A CA 2.866 55.031 52.037 0.214 0.000 0.623 93 A CB -0.981 18.130 19.000 0.184 0.000 0.818 93 A HN 0.071 8.312 8.150 0.152 0.000 0.443 94 Y N -0.488 119.908 120.300 0.161 0.000 2.242 94 Y HA -0.441 4.177 4.550 0.115 0.000 0.291 94 Y C 1.622 177.593 175.900 0.119 0.000 1.137 94 Y CA 3.837 62.017 58.100 0.133 0.000 1.181 94 Y CB 0.097 38.638 38.460 0.136 0.000 0.989 94 Y HN -0.313 8.208 8.280 0.402 0.000 0.527 95 N N -0.472 118.366 118.700 0.229 0.000 2.084 95 N HA -0.422 4.388 4.740 0.117 0.000 0.190 95 N C 1.539 177.114 175.510 0.108 0.000 1.030 95 N CA 3.389 56.533 53.050 0.157 0.000 0.849 95 N CB -0.051 38.563 38.487 0.211 0.000 1.012 95 N HN -0.275 8.210 8.380 0.309 0.080 0.423 96 F N -1.036 118.911 119.950 -0.006 0.000 2.259 96 F HA -0.272 4.241 4.527 -0.023 0.000 0.298 96 F C 1.122 176.863 175.800 -0.099 0.000 1.088 96 F CA 2.111 60.086 58.000 -0.042 0.000 1.358 96 F CB 0.413 39.383 39.000 -0.050 0.000 1.040 96 F HN -0.548 7.929 8.300 0.294 0.000 0.505 97 L N 0.002 121.133 121.223 -0.154 0.000 2.042 97 L HA -0.474 3.678 4.340 -0.313 0.000 0.210 97 L C 0.693 177.346 176.870 -0.361 0.000 1.076 97 L CA 3.975 58.651 54.840 -0.275 0.000 0.749 97 L CB 0.099 42.050 42.059 -0.180 0.000 0.893 97 L HN 0.291 8.339 8.230 0.026 0.197 0.432 98 Q N -6.100 113.481 119.800 -0.365 0.000 2.360 98 Q HA -0.016 4.161 4.340 -0.272 0.000 0.202 98 Q C 0.987 176.861 176.000 -0.208 0.000 0.915 98 Q CA 1.130 56.754 55.803 -0.297 0.000 0.943 98 Q CB -0.096 28.443 28.738 -0.332 0.000 1.064 98 Q HN -0.195 7.856 8.270 -0.365 0.000 0.511 99 K N 0.834 121.091 120.400 -0.238 0.000 2.099 99 K HA -0.111 4.160 4.320 -0.081 0.000 0.203 99 K C 0.819 177.293 176.600 -0.210 0.000 1.047 99 K CA 1.039 57.230 56.287 -0.159 0.000 0.963 99 K CB 0.732 33.198 32.500 -0.057 0.000 0.759 99 K HN -0.370 7.471 8.250 -0.311 0.222 0.451 100 N N -2.858 115.589 118.700 -0.422 0.000 2.187 100 N HA 0.023 4.674 4.740 -0.148 0.000 0.212 100 N C -2.041 173.298 175.510 -0.286 0.000 1.152 100 N CA -0.101 52.752 53.050 -0.328 0.000 0.872 100 N CB 0.856 39.074 38.487 -0.448 0.000 1.025 100 N HN -0.530 7.457 8.380 -0.656 0.000 0.514 101 D N -1.954 118.270 120.400 -0.293 0.000 4.353 101 D HA -0.365 4.234 4.640 -0.194 -0.076 0.242 101 D C -2.116 174.059 176.300 -0.207 0.000 1.063 101 D CA 1.146 55.026 54.000 -0.199 0.000 1.224 101 D CB -1.006 39.733 40.800 -0.101 0.000 0.831 101 D HN -0.631 7.555 8.370 -0.325 -0.011 0.405 102 L N 2.308 123.408 121.223 -0.206 0.000 2.354 102 L HA 0.245 4.572 4.340 -0.022 0.000 0.264 102 L C -1.464 175.435 176.870 0.049 0.000 1.008 102 L CA -1.205 53.594 54.840 -0.069 0.000 0.819 102 L CB 3.676 45.644 42.059 -0.152 0.000 1.339 102 L HN 0.214 8.216 8.230 -0.228 0.092 0.420 103 N N 1.231 120.030 118.700 0.165 0.000 2.513 103 N HA 0.044 4.746 4.740 -0.062 0.000 0.268 103 N C -0.608 174.808 175.510 -0.157 0.000 1.180 103 N CA -1.452 51.545 53.050 -0.089 0.000 0.948 103 N CB 1.351 39.661 38.487 -0.295 0.000 1.083 103 N HN -0.017 8.620 8.380 0.429 0.000 0.455 104 P HA -0.202 4.242 4.420 0.041 0.000 0.222 104 P C 0.902 178.147 177.300 -0.092 0.000 1.142 104 P CA 2.151 65.231 63.100 -0.034 0.000 0.788 104 P CB 0.118 31.819 31.700 0.002 0.000 0.767 105 M N -1.151 118.278 119.600 -0.285 0.000 2.279 105 M HA -0.327 4.063 4.480 -0.149 0.000 0.264 105 M C 1.217 177.389 176.300 -0.213 0.000 1.062 105 M CA 3.322 58.440 55.300 -0.304 0.000 1.099 105 M CB 0.031 32.356 32.600 -0.460 0.000 1.394 105 M HN -0.362 7.940 8.290 -0.379 -0.240 0.426 106 F N -3.600 116.371 119.950 0.036 0.000 2.661 106 F HA -0.070 4.487 4.527 0.050 0.000 0.298 106 F C 1.164 177.007 175.800 0.071 0.000 1.137 106 F CA 0.678 58.704 58.000 0.044 0.000 1.454 106 F CB -1.222 37.789 39.000 0.019 0.000 1.103 106 F HN -0.004 7.869 8.300 -0.483 0.138 0.577 107 L N 0.377 121.721 121.223 0.201 0.000 2.046 107 L HA -0.416 4.054 4.340 0.217 0.000 0.208 107 L C 0.930 177.908 176.870 0.180 0.000 1.077 107 L CA 4.185 59.143 54.840 0.196 0.000 0.747 107 L CB -0.138 42.036 42.059 0.192 0.000 0.896 107 L HN -0.400 7.716 8.230 0.123 0.187 0.432 108 D N -2.608 117.880 120.400 0.147 0.000 2.097 108 D HA -0.392 4.336 4.640 0.146 0.000 0.195 108 D C 1.645 178.025 176.300 0.135 0.000 0.989 108 D CA 3.371 57.450 54.000 0.132 0.000 0.827 108 D CB -0.254 40.604 40.800 0.096 0.000 0.966 108 D HN -0.444 7.998 8.370 0.121 0.000 0.456 109 Q N -0.446 119.448 119.800 0.157 0.000 2.061 109 Q HA -0.308 4.115 4.340 0.138 0.000 0.204 109 Q C 2.520 178.618 176.000 0.163 0.000 0.984 109 Q CA 3.117 59.019 55.803 0.165 0.000 0.846 109 Q CB 0.124 28.988 28.738 0.210 0.000 0.902 109 Q HN -0.427 7.944 8.270 0.169 0.000 0.421 110 V N -4.992 115.028 119.914 0.177 0.000 2.591 110 V HA -0.244 3.987 4.120 0.186 0.000 0.249 110 V C 1.524 177.663 176.094 0.076 0.000 1.053 110 V CA 2.737 65.133 62.300 0.159 0.000 1.068 110 V CB -0.255 31.676 31.823 0.181 0.000 0.689 110 V HN -0.303 8.007 8.190 0.199 0.000 0.462 111 A N 1.058 123.924 122.820 0.076 0.000 1.902 111 A HA -0.333 3.941 4.320 -0.076 0.000 0.217 111 A C 1.855 179.412 177.584 -0.046 0.000 1.181 111 A CA 3.279 55.318 52.037 0.003 0.000 0.623 111 A CB -0.719 18.346 19.000 0.107 0.000 0.818 111 A HN 0.123 8.347 8.150 0.122 0.000 0.443 112 K N -2.143 118.271 120.400 0.022 0.000 2.074 112 K HA -0.387 3.926 4.320 -0.012 0.000 0.209 112 K C 2.103 178.667 176.600 -0.060 0.000 1.048 112 K CA 3.468 59.756 56.287 0.002 0.000 0.926 112 K CB -0.229 32.301 32.500 0.050 0.000 0.713 112 K HN -0.126 8.165 8.250 0.069 0.000 0.444 113 F N -0.379 119.434 119.950 -0.229 0.000 2.146 113 F HA -0.232 4.103 4.527 -0.319 0.000 0.298 113 F C 1.600 177.158 175.800 -0.403 0.000 1.096 113 F CA 2.725 60.502 58.000 -0.371 0.000 1.275 113 F CB 0.234 38.850 39.000 -0.640 0.000 1.008 113 F HN -0.915 7.429 8.300 0.089 0.009 0.480 114 I N -1.363 119.033 120.570 -0.291 0.000 2.361 114 I HA -0.614 3.208 4.170 -0.580 0.000 0.251 114 I C 1.821 177.641 176.117 -0.494 0.000 1.133 114 I CA 3.586 64.580 61.300 -0.511 0.000 1.413 114 I CB -0.266 37.374 38.000 -0.599 0.000 1.073 114 I HN -0.699 7.415 8.210 -0.160 0.000 0.424 115 I N -1.942 118.402 120.570 -0.377 0.000 2.226 115 I HA -0.515 3.447 4.170 -0.347 0.000 0.245 115 I C 1.611 177.565 176.117 -0.272 0.000 1.100 115 I CA 3.783 64.898 61.300 -0.309 0.000 1.374 115 I CB -0.090 37.785 38.000 -0.208 0.000 1.057 115 I HN -0.112 7.890 8.210 -0.312 0.021 0.413 116 D N -2.171 118.034 120.400 -0.324 0.000 2.349 116 D HA -0.018 4.487 4.640 -0.225 0.000 0.215 116 D C 1.840 177.915 176.300 -0.375 0.000 1.016 116 D CA 1.636 55.448 54.000 -0.313 0.000 0.870 116 D CB -0.272 40.336 40.800 -0.320 0.000 0.917 116 D HN -0.467 7.683 8.370 -0.366 0.000 0.524 117 N N -0.644 117.781 118.700 -0.458 0.000 2.149 117 N HA -0.223 4.199 4.740 -0.529 0.000 0.188 117 N C 0.556 175.920 175.510 -0.243 0.000 1.019 117 N CA 2.555 55.348 53.050 -0.429 0.000 0.857 117 N CB 0.386 38.623 38.487 -0.416 0.000 0.997 117 N HN -0.548 7.360 8.380 -0.489 0.178 0.426 118 T N -3.030 111.424 114.554 -0.165 0.000 3.252 118 T HA 0.184 4.493 4.350 -0.069 0.000 0.286 118 T C -1.022 173.629 174.700 -0.081 0.000 1.013 118 T CA -0.151 61.904 62.100 -0.076 0.000 0.914 118 T CB 0.015 68.889 68.868 0.011 0.000 1.131 118 T HN -0.450 7.650 8.240 -0.201 0.019 0.529 119 K N 1.496 121.825 120.400 -0.120 0.000 2.629 119 K HA 0.351 4.631 4.320 -0.067 0.000 0.239 119 K C -0.320 176.228 176.600 -0.087 0.000 1.102 119 K CA -0.129 56.102 56.287 -0.094 0.000 1.019 119 K CB 2.286 34.723 32.500 -0.105 0.000 1.481 119 K HN -0.358 7.597 8.250 -0.166 0.196 0.455 120 G N -1.718 107.020 108.800 -0.104 0.000 2.465 120 G HA2 -0.040 3.923 3.960 -0.100 0.000 0.230 120 G HA3 -0.040 3.883 3.960 -0.068 -0.004 0.230 120 G C -1.362 173.492 174.900 -0.077 0.000 1.324 120 G CA -0.103 44.945 45.100 -0.087 0.000 0.878 120 G HN 0.304 8.930 8.290 -0.126 -0.412 0.497 121 Q N -0.210 119.534 119.800 -0.093 0.000 2.481 121 Q HA 0.247 4.554 4.340 -0.056 0.000 0.219 121 Q C 0.485 176.441 176.000 -0.072 0.000 0.920 121 Q CA 1.359 57.118 55.803 -0.073 0.000 0.915 121 Q CB 1.802 30.497 28.738 -0.072 0.000 1.057 121 Q HN 0.516 9.310 8.270 -0.123 -0.597 0.581 122 M N -6.466 113.075 119.600 -0.099 0.000 2.180 122 M HA 0.145 4.589 4.480 -0.060 0.000 0.289 122 M C 0.312 176.546 176.300 -0.109 0.000 1.089 122 M CA 1.282 56.531 55.300 -0.085 0.000 1.120 122 M CB 3.176 35.735 32.600 -0.068 0.000 1.864 122 M HN 0.011 8.705 8.290 -0.133 -0.485 0.636 123 L N 0.382 121.500 121.223 -0.175 0.000 2.129 123 L HA 0.181 4.422 4.340 -0.164 0.000 0.200 123 L C 2.175 178.954 176.870 -0.152 0.000 1.159 123 L CA 1.274 55.990 54.840 -0.206 0.000 0.795 123 L CB 0.551 42.388 42.059 -0.370 0.000 0.951 123 L HN 0.359 8.942 8.230 -0.201 -0.473 0.463 124 G N -1.741 106.961 108.800 -0.164 0.000 3.574 124 G HA2 0.009 3.910 3.960 -0.099 0.000 0.262 124 G HA3 0.009 3.897 3.960 -0.120 0.000 0.262 124 G C -0.691 174.157 174.900 -0.086 0.000 1.231 124 G CA -0.880 44.150 45.100 -0.116 0.000 1.608 124 G HN -0.108 8.058 8.290 -0.206 0.000 0.628 125 L N -2.746 118.430 121.223 -0.079 0.000 2.473 125 L HA -0.108 4.265 4.340 -0.061 -0.069 0.268 125 L C -0.139 176.705 176.870 -0.043 0.000 1.215 125 L CA -0.174 54.630 54.840 -0.059 0.000 0.823 125 L CB -0.739 41.288 42.059 -0.053 0.000 1.099 125 L HN -0.765 7.313 8.230 -0.085 0.101 0.483 126 G N 1.186 109.966 108.800 -0.034 0.000 2.586 126 G HA2 -0.155 3.791 3.960 -0.023 0.000 0.105 126 G HA3 -0.155 3.790 3.960 -0.025 0.000 0.105 126 G C -1.649 173.238 174.900 -0.021 0.000 1.129 126 G CA -0.349 44.736 45.100 -0.026 0.000 1.127 126 G HN 0.256 8.525 8.290 -0.035 0.000 0.532 127 N N 2.955 121.644 118.700 -0.017 0.000 2.475 127 N HA 0.042 4.774 4.740 -0.013 0.000 0.267 127 N C -0.741 174.760 175.510 -0.015 0.000 1.169 127 N CA -0.673 52.369 53.050 -0.014 0.000 0.947 127 N CB -0.055 38.426 38.487 -0.011 0.000 1.061 127 N HN 0.056 8.425 8.380 -0.017 0.000 0.466 128 P HA 0.000 4.410 4.420 -0.016 0.000 0.216 128 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 128 P CB 0.000 31.693 31.700 -0.011 0.000 0.726