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 2k9p_1_A DATA FIRST_RESID 31 DATA SEQUENCE GNGSTITFDE LQGLVNSTVT QAILFGVRSG AAALTLIVVW ITSRSRKTPI DATA SEQUENCE FIINQVSLFL IILHSALYFK YLLSNYSSVT 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 31 G C 0.000 174.897 174.900 -0.005 0.000 0.946 31 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 32 N N -0.413 118.283 118.700 -0.007 0.000 2.671 32 N HA 0.706 5.441 4.740 -0.007 0.000 0.303 32 N C 0.692 176.196 175.510 -0.010 0.000 1.277 32 N CA 0.121 53.166 53.050 -0.008 0.000 0.933 32 N CB 1.472 39.954 38.487 -0.009 0.000 1.190 32 N HN 0.363 8.739 8.380 -0.008 0.000 0.600 33 G N -0.623 108.169 108.800 -0.012 0.000 2.690 33 G HA2 -0.059 3.892 3.960 -0.015 0.000 0.239 33 G HA3 -0.059 3.891 3.960 -0.017 0.000 0.239 33 G C -1.452 173.434 174.900 -0.023 0.000 1.233 33 G CA -0.115 44.974 45.100 -0.017 0.000 0.847 33 G HN 0.117 8.400 8.290 -0.011 0.000 0.588 34 S N -1.118 114.562 115.700 -0.033 0.000 2.750 34 S HA 0.089 4.535 4.470 -0.040 0.000 0.276 34 S C -0.184 174.374 174.600 -0.070 0.000 1.165 34 S CA -0.353 57.820 58.200 -0.045 0.000 1.047 34 S CB 1.428 64.603 63.200 -0.041 0.000 1.056 34 S HN -0.110 8.180 8.310 -0.033 0.000 0.481 35 T N 4.647 119.158 114.554 -0.071 0.000 3.188 35 T HA -0.017 4.268 4.350 -0.109 0.000 0.250 35 T C -0.455 174.174 174.700 -0.119 0.000 1.077 35 T CA -0.161 61.884 62.100 -0.092 0.000 0.967 35 T CB 0.219 69.048 68.868 -0.064 0.000 1.006 35 T HN 0.337 8.543 8.240 -0.055 0.000 0.552 36 I N 1.108 121.607 120.570 -0.118 0.000 2.882 36 I HA 0.021 4.132 4.170 -0.098 0.000 0.286 36 I C 0.705 176.697 176.117 -0.207 0.000 1.139 36 I CA -1.395 59.833 61.300 -0.120 0.000 1.379 36 I CB 0.305 38.258 38.000 -0.079 0.000 1.410 36 I HN -0.429 7.620 8.210 -0.105 0.098 0.594 37 T N 2.004 116.453 114.554 -0.175 0.000 2.855 37 T HA -0.113 4.015 4.350 -0.370 0.000 0.322 37 T C 1.156 175.730 174.700 -0.210 0.000 1.088 37 T CA 0.019 61.989 62.100 -0.216 0.000 1.104 37 T CB 0.607 69.445 68.868 -0.050 0.000 0.996 37 T HN -0.005 8.171 8.240 -0.106 0.000 0.549 38 F N 0.696 120.648 119.950 0.003 0.000 2.373 38 F HA -0.420 4.109 4.527 0.004 0.000 0.300 38 F C 0.754 176.557 175.800 0.005 0.000 1.080 38 F CA 2.762 60.764 58.000 0.004 0.000 1.417 38 F CB -1.088 37.914 39.000 0.004 0.000 1.070 38 F HN 0.401 8.566 8.300 -0.225 0.000 0.546 39 D N -0.549 119.937 120.400 0.144 0.000 2.172 39 D HA -0.363 4.333 4.640 0.094 0.000 0.196 39 D C 2.640 178.975 176.300 0.059 0.000 0.999 39 D CA 3.711 57.762 54.000 0.086 0.000 0.856 39 D CB -1.041 39.790 40.800 0.053 0.000 0.934 39 D HN 0.428 8.825 8.370 0.130 0.051 0.453 40 E N -0.538 119.685 120.200 0.038 0.000 2.051 40 E HA -0.328 4.034 4.350 0.020 0.000 0.192 40 E C 2.436 179.061 176.600 0.041 0.000 0.991 40 E CA 2.750 59.165 56.400 0.025 0.000 0.799 40 E CB -0.262 29.439 29.700 0.002 0.000 0.748 40 E HN -0.606 7.753 8.360 0.022 0.014 0.449 41 L N -0.802 120.460 121.223 0.065 0.000 2.046 41 L HA -0.293 4.082 4.340 0.058 0.000 0.208 41 L C 2.454 179.366 176.870 0.071 0.000 1.077 41 L CA 2.791 57.678 54.840 0.078 0.000 0.747 41 L CB -1.090 41.044 42.059 0.125 0.000 0.896 41 L HN -0.502 7.774 8.230 0.076 0.000 0.432 42 Q N -1.930 117.919 119.800 0.081 0.000 2.135 42 Q HA -0.372 4.000 4.340 0.052 0.000 0.204 42 Q C 2.856 178.882 176.000 0.043 0.000 0.981 42 Q CA 3.379 59.217 55.803 0.060 0.000 0.856 42 Q CB -0.310 28.466 28.738 0.063 0.000 0.902 42 Q HN 0.434 8.707 8.270 0.108 0.062 0.425 43 G N -0.386 108.438 108.800 0.040 0.000 2.434 43 G HA2 -0.236 3.741 3.960 0.028 0.000 0.214 43 G HA3 -0.236 3.740 3.960 0.027 0.000 0.214 43 G C 0.909 175.825 174.900 0.028 0.000 1.202 43 G CA 1.744 46.862 45.100 0.030 0.000 0.788 43 G HN 0.230 8.364 8.290 0.045 0.183 0.539 44 L N -0.726 120.514 121.223 0.028 0.000 2.131 44 L HA -0.085 4.268 4.340 0.021 0.000 0.210 44 L C 2.295 179.183 176.870 0.029 0.000 1.092 44 L CA 2.508 57.364 54.840 0.025 0.000 0.759 44 L CB -0.873 41.200 42.059 0.023 0.000 0.903 44 L HN -0.002 8.246 8.230 0.031 0.000 0.435 45 V N -0.272 119.662 119.914 0.034 0.000 2.667 45 V HA -0.325 3.816 4.120 0.034 0.000 0.252 45 V C 1.115 177.228 176.094 0.032 0.000 1.065 45 V CA 3.562 65.883 62.300 0.034 0.000 1.083 45 V CB -0.598 31.247 31.823 0.036 0.000 0.692 45 V HN 0.607 8.710 8.190 0.038 0.109 0.468 46 N N -2.933 115.785 118.700 0.030 0.000 2.236 46 N HA 0.045 4.803 4.740 0.029 0.000 0.196 46 N C 0.305 175.831 175.510 0.028 0.000 1.114 46 N CA 0.838 53.905 53.050 0.029 0.000 0.859 46 N CB 0.787 39.290 38.487 0.027 0.000 0.982 46 N HN -0.495 7.810 8.380 0.031 0.094 0.493 47 S N -1.434 114.282 115.700 0.027 0.000 3.265 47 S HA 0.198 4.683 4.470 0.026 0.000 0.259 47 S C 0.677 175.290 174.600 0.022 0.000 1.089 47 S CA 1.296 59.510 58.200 0.024 0.000 0.811 47 S CB 2.127 65.339 63.200 0.020 0.000 0.858 47 S HN -0.141 8.024 8.310 0.027 0.161 0.452 48 T N 6.225 120.791 114.554 0.020 0.000 2.814 48 T HA -0.145 4.209 4.350 0.007 0.000 0.254 48 T C 1.555 176.268 174.700 0.022 0.000 1.037 48 T CA 4.309 66.418 62.100 0.014 0.000 1.143 48 T CB 0.468 69.342 68.868 0.011 0.000 0.866 48 T HN -0.234 7.901 8.240 0.022 0.118 0.431 49 V N 1.664 121.596 119.914 0.030 0.000 2.358 49 V HA -0.450 3.694 4.120 0.040 0.000 0.246 49 V C 1.257 177.381 176.094 0.049 0.000 1.047 49 V CA 4.518 66.842 62.300 0.039 0.000 1.035 49 V CB -0.141 31.705 31.823 0.038 0.000 0.658 49 V HN 0.572 8.779 8.190 0.028 0.000 0.452 50 T N -0.290 114.292 114.554 0.045 0.000 2.685 50 T HA -0.497 3.884 4.350 0.052 0.000 0.268 50 T C 1.562 176.303 174.700 0.069 0.000 1.034 50 T CA 4.457 66.588 62.100 0.052 0.000 1.149 50 T CB -0.352 68.542 68.868 0.043 0.000 0.860 50 T HN -0.635 7.628 8.240 0.038 0.000 0.449 51 Q N -0.449 119.391 119.800 0.067 0.000 2.119 51 Q HA -0.234 4.169 4.340 0.105 0.000 0.201 51 Q C 1.743 177.826 176.000 0.138 0.000 0.972 51 Q CA 3.177 59.034 55.803 0.090 0.000 0.847 51 Q CB -0.212 28.555 28.738 0.049 0.000 0.903 51 Q HN -0.209 8.081 8.270 0.050 0.010 0.433 52 A N 0.207 123.093 122.820 0.109 0.000 1.883 52 A HA -0.308 4.115 4.320 0.173 0.000 0.217 52 A C 2.253 179.954 177.584 0.195 0.000 1.186 52 A CA 3.017 55.142 52.037 0.147 0.000 0.624 52 A CB -1.063 17.990 19.000 0.089 0.000 0.822 52 A HN -0.377 7.711 8.150 0.074 0.106 0.444 53 I N -1.149 119.505 120.570 0.140 0.000 2.099 53 I HA -0.523 3.723 4.170 0.127 0.000 0.239 53 I C 1.724 177.929 176.117 0.146 0.000 1.066 53 I CA 3.866 65.242 61.300 0.126 0.000 1.324 53 I CB -0.230 37.822 38.000 0.087 0.000 1.037 53 I HN -0.610 7.666 8.210 0.110 0.000 0.401 54 L N -1.380 119.929 121.223 0.142 0.000 2.012 54 L HA -0.512 3.883 4.340 0.092 0.000 0.210 54 L C 2.077 179.042 176.870 0.159 0.000 1.073 54 L CA 3.419 58.336 54.840 0.129 0.000 0.748 54 L CB -0.566 41.565 42.059 0.120 0.000 0.891 54 L HN -0.737 7.571 8.230 0.130 0.000 0.431 55 F N -0.599 119.399 119.950 0.080 0.000 2.069 55 F HA -0.446 4.112 4.527 0.052 0.000 0.298 55 F C 1.979 177.872 175.800 0.155 0.000 1.113 55 F CA 4.063 62.119 58.000 0.094 0.000 1.214 55 F CB -0.138 38.929 39.000 0.111 0.000 0.978 55 F HN 0.565 8.974 8.300 0.362 0.108 0.474 56 G N -1.621 107.410 108.800 0.385 0.000 2.476 56 G HA2 -0.442 3.983 3.960 0.775 0.000 0.218 56 G HA3 -0.442 3.722 3.960 0.338 0.000 0.218 56 G C 1.075 176.108 174.900 0.222 0.000 1.164 56 G CA 2.462 47.810 45.100 0.413 0.000 0.768 56 G HN 0.121 8.665 8.290 0.423 0.000 0.560 57 V N 3.611 123.596 119.914 0.118 0.000 2.223 57 V HA -0.525 3.640 4.120 0.074 0.000 0.244 57 V C 1.903 177.990 176.094 -0.013 0.000 1.045 57 V CA 3.950 66.285 62.300 0.058 0.000 1.000 57 V CB -0.452 31.400 31.823 0.049 0.000 0.635 57 V HN -0.130 8.141 8.190 0.135 0.000 0.445 58 R N -1.515 118.943 120.500 -0.070 0.000 2.091 58 R HA -0.431 3.855 4.340 -0.089 0.000 0.238 58 R C 2.411 178.572 176.300 -0.233 0.000 1.136 58 R CA 3.479 59.496 56.100 -0.137 0.000 0.959 58 R CB -0.903 29.307 30.300 -0.149 0.000 0.856 58 R HN 0.015 8.259 8.270 -0.043 0.000 0.437 59 S N -0.015 115.453 115.700 -0.386 0.000 2.345 59 S HA -0.217 3.907 4.470 -0.577 0.000 0.220 59 S C 2.331 176.722 174.600 -0.348 0.000 1.031 59 S CA 3.488 61.332 58.200 -0.594 0.000 0.996 59 S CB -0.380 62.109 63.200 -1.185 0.000 0.882 59 S HN 0.144 8.215 8.310 -0.385 0.008 0.445 60 G N 0.182 108.935 108.800 -0.079 0.000 2.418 60 G HA2 -0.320 3.717 3.960 0.129 0.000 0.217 60 G HA3 -0.320 3.732 3.960 0.154 0.000 0.217 60 G C 0.432 175.333 174.900 0.002 0.000 1.158 60 G CA 1.946 47.089 45.100 0.072 0.000 0.771 60 G HN 0.216 8.407 8.290 0.016 0.108 0.545 61 A N 1.783 124.588 122.820 -0.024 0.000 1.883 61 A HA -0.274 4.040 4.320 -0.009 0.000 0.217 61 A C 1.759 179.315 177.584 -0.046 0.000 1.186 61 A CA 3.068 55.088 52.037 -0.028 0.000 0.624 61 A CB -0.720 18.262 19.000 -0.029 0.000 0.822 61 A HN 0.155 8.289 8.150 -0.027 0.000 0.444 62 A N -2.185 120.584 122.820 -0.086 0.000 1.908 62 A HA -0.353 3.929 4.320 -0.064 0.000 0.218 62 A C 1.920 179.463 177.584 -0.069 0.000 1.181 62 A CA 2.867 54.850 52.037 -0.090 0.000 0.627 62 A CB -0.731 18.185 19.000 -0.141 0.000 0.818 62 A HN 0.144 8.222 8.150 -0.118 0.000 0.445 63 A N -1.031 121.741 122.820 -0.079 0.000 1.865 63 A HA -0.313 3.985 4.320 -0.037 0.000 0.217 63 A C 1.678 179.263 177.584 0.001 0.000 1.191 63 A CA 2.939 54.955 52.037 -0.035 0.000 0.623 63 A CB -0.818 18.171 19.000 -0.018 0.000 0.826 63 A HN -0.073 8.007 8.150 -0.116 0.000 0.444 64 L N -2.091 119.135 121.223 0.005 0.000 1.990 64 L HA -0.430 3.922 4.340 0.021 0.000 0.213 64 L C 1.748 178.626 176.870 0.014 0.000 1.072 64 L CA 3.229 58.077 54.840 0.013 0.000 0.755 64 L CB -0.183 41.881 42.059 0.008 0.000 0.889 64 L HN 0.089 8.318 8.230 -0.001 0.000 0.432 65 T N 0.058 114.615 114.554 0.004 0.000 2.720 65 T HA -0.365 3.992 4.350 0.010 0.000 0.268 65 T C 2.215 176.930 174.700 0.025 0.000 1.037 65 T CA 4.300 66.405 62.100 0.009 0.000 1.144 65 T CB 0.047 68.914 68.868 -0.001 0.000 0.864 65 T HN -0.170 8.067 8.240 -0.006 0.000 0.444 66 L N 0.997 122.235 121.223 0.026 0.000 2.083 66 L HA -0.205 4.168 4.340 0.056 0.000 0.209 66 L C 1.442 178.372 176.870 0.101 0.000 1.083 66 L CA 3.312 58.183 54.840 0.051 0.000 0.752 66 L CB -0.734 41.340 42.059 0.025 0.000 0.899 66 L HN -0.428 7.807 8.230 0.008 0.000 0.433 67 I N -0.053 120.570 120.570 0.088 0.000 2.099 67 I HA -0.637 3.643 4.170 0.184 0.000 0.239 67 I C 2.023 178.202 176.117 0.103 0.000 1.066 67 I CA 4.690 66.061 61.300 0.119 0.000 1.324 67 I CB -0.349 37.697 38.000 0.076 0.000 1.037 67 I HN -0.196 8.048 8.210 0.056 0.000 0.401 68 V N -2.144 117.802 119.914 0.052 0.000 2.332 68 V HA -0.464 3.655 4.120 -0.002 0.000 0.248 68 V C 1.535 177.646 176.094 0.029 0.000 1.055 68 V CA 3.714 66.026 62.300 0.020 0.000 1.038 68 V CB -1.279 30.548 31.823 0.007 0.000 0.651 68 V HN -0.524 7.693 8.190 0.043 0.000 0.450 69 V N 0.157 120.110 119.914 0.064 0.000 2.282 69 V HA -0.514 3.636 4.120 0.050 0.000 0.249 69 V C 1.663 177.845 176.094 0.146 0.000 1.057 69 V CA 5.608 67.959 62.300 0.085 0.000 1.032 69 V CB -0.446 31.431 31.823 0.089 0.000 0.645 69 V HN -0.431 7.798 8.190 0.063 0.000 0.447 70 W N -0.259 121.038 121.300 -0.005 0.000 2.363 70 W HA -0.403 4.256 4.660 -0.002 0.000 0.296 70 W C 1.733 178.250 176.519 -0.003 0.000 1.212 70 W CA 2.374 59.717 57.345 -0.003 0.000 1.260 70 W CB 0.373 29.832 29.460 -0.002 0.000 1.131 70 W HN -0.168 8.190 8.180 0.297 0.000 0.530 71 I N -1.836 118.571 120.570 -0.272 0.000 2.226 71 I HA -0.554 3.255 4.170 -0.602 0.000 0.245 71 I C 1.136 177.082 176.117 -0.285 0.000 1.100 71 I CA 3.535 64.615 61.300 -0.367 0.000 1.374 71 I CB -0.122 37.768 38.000 -0.183 0.000 1.057 71 I HN -0.344 7.753 8.210 -0.048 0.084 0.413 72 T N -1.734 112.727 114.554 -0.154 0.000 3.082 72 T HA -0.015 4.261 4.350 -0.123 0.000 0.235 72 T C 1.733 176.390 174.700 -0.072 0.000 0.991 72 T CA 2.698 64.737 62.100 -0.103 0.000 1.220 72 T CB 0.535 69.368 68.868 -0.057 0.000 0.909 72 T HN -0.192 7.989 8.240 -0.099 0.000 0.424 73 S N 0.293 115.984 115.700 -0.016 0.000 2.440 73 S HA -0.192 4.287 4.470 0.015 0.000 0.238 73 S C 0.759 175.393 174.600 0.057 0.000 1.010 73 S CA 2.060 60.276 58.200 0.028 0.000 0.972 73 S CB 0.290 63.527 63.200 0.061 0.000 0.774 73 S HN -0.185 8.123 8.310 -0.004 0.000 0.501 74 R N -2.216 118.312 120.500 0.046 0.000 3.627 74 R HA -0.386 4.070 4.340 -0.078 -0.163 0.281 74 R C -1.092 175.443 176.300 0.392 0.000 1.140 74 R CA 0.932 57.090 56.100 0.096 0.000 0.761 74 R CB -1.865 28.397 30.300 -0.064 0.000 1.181 74 R HN -0.704 7.509 8.270 -0.021 0.045 0.472 75 S N -1.842 114.078 115.700 0.367 0.000 2.563 75 S HA -0.185 4.382 4.470 0.161 0.000 0.269 75 S C 0.431 175.150 174.600 0.198 0.000 1.364 75 S CA 1.567 59.907 58.200 0.233 0.000 1.010 75 S CB 0.715 64.009 63.200 0.157 0.000 0.877 75 S HN -0.326 8.144 8.310 0.334 0.040 0.549 76 R N 1.813 122.351 120.500 0.064 0.000 2.523 76 R HA -0.218 4.123 4.340 0.001 0.000 0.281 76 R C -0.095 176.090 176.300 -0.192 0.000 0.969 76 R CA 0.519 56.602 56.100 -0.028 0.000 1.093 76 R CB 0.093 30.378 30.300 -0.026 0.000 0.917 76 R HN 0.108 8.414 8.270 0.061 0.000 0.408 77 K N 3.935 124.143 120.400 -0.320 0.000 2.441 77 K HA -0.190 3.515 4.320 -1.025 0.000 0.273 77 K C 0.148 176.536 176.600 -0.354 0.000 1.090 77 K CA 0.575 56.539 56.287 -0.538 0.000 1.158 77 K CB -0.880 31.398 32.500 -0.371 0.000 0.847 77 K HN 0.052 8.184 8.250 -0.197 0.000 0.483 78 T N 3.443 117.749 114.554 -0.412 0.000 2.903 78 T HA 0.030 4.282 4.350 -0.164 0.000 0.314 78 T C -0.890 173.717 174.700 -0.155 0.000 1.078 78 T CA -1.496 60.466 62.100 -0.230 0.000 1.114 78 T CB 0.074 68.812 68.868 -0.216 0.000 0.987 78 T HN -0.010 7.843 8.240 -0.645 0.000 0.548 79 P HA 0.157 4.555 4.420 -0.037 0.000 0.272 79 P C 0.682 177.985 177.300 0.004 0.000 1.223 79 P CA -0.780 62.308 63.100 -0.019 0.000 0.784 79 P CB 0.643 32.357 31.700 0.024 0.000 0.923 80 I N -2.130 118.452 120.570 0.020 0.000 2.248 80 I HA -0.451 3.711 4.170 -0.013 0.000 0.248 80 I C 1.178 177.328 176.117 0.054 0.000 1.107 80 I CA 3.383 64.698 61.300 0.025 0.000 1.373 80 I CB -0.448 37.571 38.000 0.033 0.000 1.055 80 I HN 0.155 8.373 8.210 0.013 0.000 0.418 81 F N 0.629 120.564 119.950 -0.026 0.000 2.134 81 F HA -0.362 4.164 4.527 -0.003 0.000 0.299 81 F C 1.231 177.022 175.800 -0.014 0.000 1.097 81 F CA 3.931 61.923 58.000 -0.013 0.000 1.264 81 F CB -0.136 38.857 39.000 -0.012 0.000 1.001 81 F HN -0.254 8.183 8.300 0.247 0.011 0.479 82 I N -0.139 120.510 120.570 0.131 0.000 2.142 82 I HA -0.460 3.739 4.170 0.049 0.000 0.240 82 I C 1.742 177.828 176.117 -0.051 0.000 1.078 82 I CA 2.939 64.261 61.300 0.036 0.000 1.343 82 I CB -0.522 37.499 38.000 0.035 0.000 1.046 82 I HN -0.493 7.690 8.210 0.164 0.125 0.405 83 I N -0.641 119.898 120.570 -0.052 0.000 2.179 83 I HA -0.564 3.581 4.170 -0.042 0.000 0.242 83 I C 2.212 178.293 176.117 -0.060 0.000 1.088 83 I CA 3.019 64.288 61.300 -0.053 0.000 1.357 83 I CB -1.490 36.476 38.000 -0.056 0.000 1.051 83 I HN -0.157 8.031 8.210 -0.038 0.000 0.409 84 N N -0.492 118.152 118.700 -0.094 0.000 2.069 84 N HA -0.440 4.259 4.740 -0.068 0.000 0.191 84 N C 1.890 177.312 175.510 -0.147 0.000 1.031 84 N CA 3.636 56.616 53.050 -0.117 0.000 0.852 84 N CB 0.030 38.428 38.487 -0.148 0.000 1.018 84 N HN 0.250 8.466 8.380 -0.090 0.109 0.423 85 Q N -0.062 119.586 119.800 -0.252 0.000 2.002 85 Q HA -0.310 3.914 4.340 -0.193 0.000 0.204 85 Q C 2.241 178.225 176.000 -0.028 0.000 0.988 85 Q CA 2.962 58.643 55.803 -0.204 0.000 0.843 85 Q CB -0.512 28.045 28.738 -0.303 0.000 0.908 85 Q HN 0.009 7.971 8.270 -0.334 0.108 0.420 86 V N -2.574 117.321 119.914 -0.031 0.000 2.343 86 V HA -0.421 3.728 4.120 0.049 0.000 0.247 86 V C 1.853 177.995 176.094 0.080 0.000 1.051 86 V CA 3.395 65.712 62.300 0.028 0.000 1.036 86 V CB -1.117 30.704 31.823 -0.004 0.000 0.654 86 V HN 0.210 8.358 8.190 -0.070 0.000 0.451 87 S N 1.866 117.589 115.700 0.038 0.000 2.359 87 S HA -0.392 4.108 4.470 0.050 0.000 0.222 87 S C 2.415 177.048 174.600 0.056 0.000 1.038 87 S CA 3.974 62.198 58.200 0.041 0.000 1.051 87 S CB -0.616 62.592 63.200 0.013 0.000 0.944 87 S HN 0.045 8.249 8.310 0.003 0.108 0.433 88 L N 0.695 121.945 121.223 0.045 0.000 1.990 88 L HA -0.447 3.904 4.340 0.020 0.000 0.213 88 L C 1.751 178.668 176.870 0.077 0.000 1.072 88 L CA 3.231 58.097 54.840 0.044 0.000 0.755 88 L CB -0.172 41.903 42.059 0.027 0.000 0.889 88 L HN -0.064 8.177 8.230 0.019 0.000 0.432 89 F N -0.728 119.221 119.950 -0.002 0.000 2.126 89 F HA -0.486 4.063 4.527 0.037 0.000 0.299 89 F C 2.009 177.828 175.800 0.031 0.000 1.096 89 F CA 4.504 62.517 58.000 0.021 0.000 1.255 89 F CB 0.109 39.116 39.000 0.013 0.000 0.997 89 F HN -0.189 8.275 8.300 0.273 0.000 0.479 90 L N -1.268 120.079 121.223 0.207 0.000 1.970 90 L HA -0.530 3.905 4.340 0.159 0.000 0.212 90 L C 1.997 178.920 176.870 0.089 0.000 1.071 90 L CA 3.724 58.645 54.840 0.135 0.000 0.751 90 L CB -0.365 41.757 42.059 0.105 0.000 0.889 90 L HN 0.355 8.612 8.230 0.222 0.106 0.432 91 I N -1.084 119.525 120.570 0.065 0.000 2.142 91 I HA -0.573 3.660 4.170 0.105 0.000 0.240 91 I C 1.993 178.115 176.117 0.009 0.000 1.078 91 I CA 4.943 66.274 61.300 0.052 0.000 1.343 91 I CB -0.153 37.860 38.000 0.022 0.000 1.046 91 I HN -0.385 7.862 8.210 0.062 0.000 0.405 92 I N -0.866 119.676 120.570 -0.048 0.000 2.194 92 I HA -0.583 3.543 4.170 -0.073 0.000 0.246 92 I C 2.005 178.060 176.117 -0.104 0.000 1.093 92 I CA 4.180 65.418 61.300 -0.102 0.000 1.355 92 I CB -0.489 37.406 38.000 -0.176 0.000 1.046 92 I HN 0.185 8.370 8.210 -0.042 0.000 0.413 93 L N -0.332 120.812 121.223 -0.130 0.000 1.971 93 L HA -0.501 3.787 4.340 -0.088 0.000 0.215 93 L C 1.015 177.937 176.870 0.086 0.000 1.072 93 L CA 3.684 58.495 54.840 -0.049 0.000 0.758 93 L CB -1.022 41.031 42.059 -0.009 0.000 0.889 93 L HN 0.127 8.152 8.230 -0.163 0.106 0.433 94 H N -0.889 118.184 119.070 0.006 0.000 2.319 94 H HA -0.503 4.086 4.556 0.056 0.000 0.299 94 H C 2.246 177.624 175.328 0.083 0.000 1.092 94 H CA 3.630 59.700 56.048 0.037 0.000 1.302 94 H CB 0.259 30.023 29.762 0.004 0.000 1.373 94 H HN 0.001 8.385 8.280 0.172 0.000 0.497 95 S N 0.042 115.683 115.700 -0.098 0.000 2.359 95 S HA -0.480 3.851 4.470 -0.231 0.000 0.224 95 S C 1.957 176.609 174.600 0.086 0.000 1.035 95 S CA 3.385 61.524 58.200 -0.101 0.000 1.018 95 S CB -0.103 63.043 63.200 -0.090 0.000 0.876 95 S HN 0.380 8.665 8.310 -0.042 0.000 0.448 96 A N 1.505 124.379 122.820 0.089 0.000 1.877 96 A HA -0.216 4.230 4.320 0.211 0.000 0.216 96 A C 1.817 179.510 177.584 0.182 0.000 1.186 96 A CA 2.961 55.086 52.037 0.147 0.000 0.620 96 A CB -0.675 18.370 19.000 0.075 0.000 0.822 96 A HN -0.108 8.064 8.150 0.037 0.000 0.443 97 L N -1.626 119.697 121.223 0.167 0.000 2.079 97 L HA -0.356 4.069 4.340 0.142 0.000 0.210 97 L C 1.441 178.460 176.870 0.247 0.000 1.081 97 L CA 3.147 58.097 54.840 0.184 0.000 0.752 97 L CB -0.809 41.355 42.059 0.176 0.000 0.896 97 L HN 0.126 8.443 8.230 0.145 0.000 0.433 98 Y N 0.087 120.467 120.300 0.134 0.000 2.114 98 Y HA -0.531 4.142 4.550 0.205 0.000 0.284 98 Y C 1.473 177.514 175.900 0.235 0.000 1.143 98 Y CA 4.757 62.950 58.100 0.155 0.000 1.135 98 Y CB 0.168 38.618 38.460 -0.016 0.000 0.980 98 Y HN 0.286 8.581 8.280 0.326 0.181 0.499 99 F N -0.246 119.804 119.950 0.166 0.000 2.095 99 F HA -0.495 4.081 4.527 0.081 0.000 0.298 99 F C 1.352 177.188 175.800 0.061 0.000 1.104 99 F CA 2.659 60.714 58.000 0.091 0.000 1.232 99 F CB -0.010 39.038 39.000 0.079 0.000 0.987 99 F HN 0.043 8.620 8.300 0.462 0.000 0.475 100 K N -0.464 119.846 120.400 -0.149 0.000 2.147 100 K HA -0.419 3.604 4.320 -0.495 0.000 0.205 100 K C 2.166 178.687 176.600 -0.131 0.000 1.049 100 K CA 2.629 58.774 56.287 -0.237 0.000 0.936 100 K CB -1.089 31.363 32.500 -0.081 0.000 0.722 100 K HN 0.076 8.379 8.250 0.088 0.000 0.446 101 Y N 1.029 121.240 120.300 -0.148 0.000 2.200 101 Y HA -0.345 4.134 4.550 -0.118 0.000 0.290 101 Y C 1.807 177.592 175.900 -0.191 0.000 1.137 101 Y CA 3.411 61.421 58.100 -0.150 0.000 1.163 101 Y CB 0.292 38.669 38.460 -0.138 0.000 0.988 101 Y HN -0.138 8.119 8.280 0.137 0.106 0.518 102 L N -2.705 118.366 121.223 -0.254 0.000 2.027 102 L HA -0.404 3.688 4.340 -0.413 0.000 0.206 102 L C 2.209 178.984 176.870 -0.159 0.000 1.074 102 L CA 2.774 57.462 54.840 -0.253 0.000 0.745 102 L CB -0.032 41.984 42.059 -0.070 0.000 0.898 102 L HN -0.184 7.977 8.230 -0.115 0.000 0.433 103 L N -2.923 118.207 121.223 -0.155 0.000 2.141 103 L HA -0.270 4.202 4.340 0.219 0.000 0.209 103 L C 1.584 178.379 176.870 -0.125 0.000 1.094 103 L CA 2.878 57.660 54.840 -0.098 0.000 0.763 103 L CB -0.740 41.072 42.059 -0.412 0.000 0.908 103 L HN 0.117 8.187 8.230 -0.266 0.000 0.437 104 S N -1.083 114.491 115.700 -0.211 0.000 2.402 104 S HA -0.426 3.960 4.470 -0.140 0.000 0.233 104 S C 1.725 176.213 174.600 -0.188 0.000 1.030 104 S CA 3.368 61.456 58.200 -0.186 0.000 1.003 104 S CB -0.302 62.779 63.200 -0.198 0.000 0.813 104 S HN 0.153 8.208 8.310 -0.251 0.105 0.477 105 N N -0.913 117.626 118.700 -0.268 0.000 2.251 105 N HA -0.149 4.460 4.740 -0.217 0.000 0.181 105 N C 1.540 176.932 175.510 -0.197 0.000 1.019 105 N CA 1.984 54.868 53.050 -0.276 0.000 0.862 105 N CB 0.474 38.713 38.487 -0.413 0.000 0.992 105 N HN -0.682 7.474 8.380 -0.334 0.023 0.429 106 Y N -1.015 119.206 120.300 -0.132 0.000 2.036 106 Y HA -0.165 4.339 4.550 -0.076 0.000 0.273 106 Y C 0.347 176.201 175.900 -0.077 0.000 1.135 106 Y CA 2.580 60.625 58.100 -0.091 0.000 1.106 106 Y CB 0.787 39.199 38.460 -0.080 0.000 0.976 106 Y HN -0.733 7.387 8.280 -0.131 0.081 0.483 107 S N -4.709 111.051 115.700 0.101 0.000 2.675 107 S HA 0.026 4.499 4.470 0.005 0.000 0.297 107 S C -1.218 173.377 174.600 -0.008 0.000 1.035 107 S CA 0.109 58.325 58.200 0.027 0.000 0.852 107 S CB 0.170 63.388 63.200 0.030 0.000 1.051 107 S HN -0.200 8.173 8.310 0.105 0.000 0.451 108 S N 3.832 119.517 115.700 -0.025 0.000 2.602 108 S HA 0.174 4.617 4.470 -0.045 0.000 0.240 108 S C -0.668 173.919 174.600 -0.021 0.000 0.992 108 S CA 0.064 58.243 58.200 -0.035 0.000 0.971 108 S CB -0.264 62.909 63.200 -0.044 0.000 0.855 108 S HN 0.294 8.591 8.310 -0.022 0.000 0.481 109 V N -0.777 119.129 119.914 -0.013 0.000 2.509 109 V HA 0.320 4.436 4.120 -0.007 0.000 0.289 109 V C -0.846 175.246 176.094 -0.003 0.000 1.026 109 V CA -0.720 61.575 62.300 -0.009 0.000 0.872 109 V CB 1.388 33.203 31.823 -0.014 0.000 1.017 109 V HN -0.513 7.599 8.190 -0.011 0.072 0.436 110 T N 0.000 114.556 114.554 0.003 0.000 3.816 110 T HA 0.000 4.351 4.350 0.001 0.000 0.228 110 T CA 0.000 62.103 62.100 0.005 0.000 1.349 110 T CB 0.000 68.875 68.868 0.011 0.000 0.612 110 T HN 0.000 8.243 8.240 0.006 0.000 0.658