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 1i18_5_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGIVQGTA KLVSIDEKPN FRTHVVELPD HMLDGLETGA SVAHNGCCLT DATA SEQUENCE VTEINGNHVS FDLMKETLRI TNLGDLKVGD WVNVERAAKF SDEIGGH 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 1 M HA 0.000 4.299 4.480 -0.301 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 F N 1.146 121.034 119.950 -0.103 0.000 2.746 2 F HA 0.802 5.183 4.527 -0.243 0.000 0.311 2 F C -1.678 174.045 175.800 -0.128 0.000 1.135 2 F CA -0.129 57.780 58.000 -0.151 0.000 0.954 2 F CB 1.307 40.247 39.000 -0.101 0.000 1.276 2 F HN 0.837 8.692 8.300 -0.741 0.000 0.440 3 T N -2.346 112.291 114.554 0.139 0.000 3.367 3 T HA -0.009 4.455 4.350 0.190 0.000 0.273 3 T C 0.195 174.975 174.700 0.134 0.000 0.879 3 T CA 0.207 62.379 62.100 0.120 0.000 0.952 3 T CB 0.882 69.733 68.868 -0.029 0.000 1.236 3 T HN 0.068 8.332 8.240 0.039 0.000 0.532 4 G N 2.613 111.460 108.800 0.080 0.000 2.309 4 G HA2 -0.345 3.727 3.960 0.187 0.000 0.286 4 G HA3 -0.345 3.680 3.960 0.108 0.000 0.286 4 G C -0.128 174.831 174.900 0.099 0.000 1.002 4 G CA 0.982 46.154 45.100 0.120 0.000 0.786 4 G HN 0.037 8.312 8.290 -0.026 0.000 0.511 5 I N -0.714 119.905 120.570 0.082 0.000 2.441 5 I HA -0.212 3.990 4.170 0.054 0.000 0.287 5 I C -0.210 175.937 176.117 0.050 0.000 1.049 5 I CA 0.067 61.401 61.300 0.057 0.000 1.381 5 I CB 0.624 38.648 38.000 0.040 0.000 1.409 5 I HN -0.738 7.469 8.210 0.074 0.048 0.523 6 V N 6.235 126.169 119.914 0.034 0.000 2.546 6 V HA -0.086 4.042 4.120 0.014 0.000 0.284 6 V C 0.619 176.715 176.094 0.003 0.000 1.050 6 V CA -0.589 61.719 62.300 0.014 0.000 0.981 6 V CB 0.958 32.784 31.823 0.004 0.000 0.990 6 V HN 0.152 8.362 8.190 0.034 0.000 0.474 7 Q N 4.253 124.036 119.800 -0.028 0.000 2.119 7 Q HA -0.107 4.221 4.340 -0.019 0.000 0.201 7 Q C -0.103 175.856 176.000 -0.067 0.000 0.972 7 Q CA 1.231 57.002 55.803 -0.054 0.000 0.847 7 Q CB 0.700 29.374 28.738 -0.106 0.000 0.903 7 Q HN 0.396 8.644 8.270 -0.037 0.000 0.433 8 G N -2.776 105.970 108.800 -0.090 0.000 2.682 8 G HA2 0.386 4.510 3.960 0.273 0.000 0.290 8 G HA3 0.386 4.123 3.960 -0.372 0.000 0.290 8 G C -2.632 172.307 174.900 0.065 0.000 1.425 8 G CA -0.243 44.854 45.100 -0.005 0.000 0.807 8 G HN -0.677 7.556 8.290 -0.094 0.000 0.482 9 T N -3.822 110.852 114.554 0.201 0.000 2.938 9 T HA 0.923 5.530 4.350 0.043 -0.231 0.285 9 T C -1.593 173.168 174.700 0.103 0.000 1.028 9 T CA -2.357 59.831 62.100 0.147 0.000 1.005 9 T CB 2.957 71.984 68.868 0.266 0.000 1.157 9 T HN -0.035 8.427 8.240 0.370 0.000 0.550 10 A N -2.983 119.834 122.820 -0.006 0.000 2.539 10 A HA 0.579 4.930 4.320 -0.201 -0.152 0.296 10 A C -2.552 174.733 177.584 -0.499 0.000 1.073 10 A CA -1.744 50.164 52.037 -0.215 0.000 0.700 10 A CB 3.941 22.787 19.000 -0.257 0.000 1.296 10 A HN 0.640 8.772 8.150 0.023 0.032 0.405 11 K N 2.843 122.702 120.400 -0.902 0.000 2.293 11 K HA 0.340 3.747 4.320 -1.712 -0.114 0.267 11 K C -0.672 175.624 176.600 -0.505 0.000 1.010 11 K CA -1.585 53.876 56.287 -1.377 0.000 0.875 11 K CB 2.326 33.617 32.500 -2.015 0.000 1.106 11 K HN 0.037 7.934 8.250 -0.677 -0.053 0.450 12 L N 8.365 129.416 121.223 -0.288 0.000 2.513 12 L HA -0.161 4.337 4.340 0.013 -0.150 0.272 12 L C -1.181 175.641 176.870 -0.079 0.000 1.187 12 L CA 1.252 56.047 54.840 -0.076 0.000 0.895 12 L CB 0.057 42.098 42.059 -0.030 0.000 1.147 12 L HN 0.906 8.955 8.230 -0.302 0.000 0.483 13 V N 5.818 125.687 119.914 -0.074 0.000 3.371 13 V HA 0.196 4.294 4.120 -0.037 0.000 0.246 13 V C -1.022 175.007 176.094 -0.108 0.000 1.303 13 V CA -0.382 61.860 62.300 -0.097 0.000 1.156 13 V CB 1.823 33.536 31.823 -0.183 0.000 0.929 13 V HN 0.353 8.504 8.190 -0.065 0.000 0.459 14 S N -0.966 114.664 115.700 -0.116 0.000 2.541 14 S HA 0.247 4.687 4.470 -0.050 0.000 0.271 14 S C -2.205 172.385 174.600 -0.017 0.000 1.133 14 S CA -0.891 57.260 58.200 -0.082 0.000 0.876 14 S CB 2.268 65.371 63.200 -0.162 0.000 1.105 14 S HN -0.727 7.512 8.310 -0.118 0.000 0.470 15 I N 2.917 123.478 120.570 -0.016 0.000 2.412 15 I HA 0.155 4.251 4.170 -0.123 0.000 0.296 15 I C -1.482 174.516 176.117 -0.199 0.000 0.987 15 I CA -0.986 60.241 61.300 -0.122 0.000 1.180 15 I CB 2.018 39.959 38.000 -0.098 0.000 1.340 15 I HN 0.304 8.498 8.210 -0.027 0.000 0.455 16 D N 7.204 127.435 120.400 -0.281 0.000 2.349 16 D HA 0.277 4.828 4.640 -0.147 0.000 0.232 16 D C -1.516 174.658 176.300 -0.210 0.000 1.071 16 D CA -0.725 53.155 54.000 -0.201 0.000 0.832 16 D CB 1.940 42.634 40.800 -0.176 0.000 1.086 16 D HN 0.795 8.809 8.370 -0.403 0.115 0.504 17 E N 2.838 122.947 120.200 -0.151 0.000 2.081 17 E HA 0.115 4.371 4.350 -0.156 0.000 0.276 17 E C -1.240 175.313 176.600 -0.079 0.000 0.950 17 E CA -0.513 55.811 56.400 -0.127 0.000 0.776 17 E CB 1.472 31.108 29.700 -0.107 0.000 1.094 17 E HN 0.270 8.556 8.360 -0.123 0.000 0.402 18 K N 6.103 126.468 120.400 -0.058 0.000 2.323 18 K HA 0.439 4.739 4.320 -0.033 0.000 0.259 18 K C -1.338 175.227 176.600 -0.060 0.000 0.947 18 K CA -3.938 52.333 56.287 -0.028 0.000 0.819 18 K CB 0.030 32.551 32.500 0.035 0.000 1.109 18 K HN -0.110 8.104 8.250 -0.061 0.000 0.429 19 P HA -0.191 4.164 4.420 -0.109 0.000 0.217 19 P C -0.302 176.869 177.300 -0.215 0.000 1.148 19 P CA 1.834 64.865 63.100 -0.115 0.000 0.828 19 P CB 0.331 31.980 31.700 -0.086 0.000 0.783 20 N N -1.937 116.627 118.700 -0.228 0.000 2.171 20 N HA -0.182 4.161 4.740 -0.662 0.000 0.184 20 N C -0.523 174.219 175.510 -1.280 0.000 1.021 20 N CA 1.332 54.015 53.050 -0.611 0.000 0.854 20 N CB 0.491 38.913 38.487 -0.109 0.000 0.994 20 N HN -0.038 8.256 8.380 -0.101 0.026 0.426 21 F N -4.106 115.817 119.950 -0.045 0.000 2.678 21 F HA 0.059 4.561 4.527 -0.041 0.000 0.308 21 F C -2.296 173.456 175.800 -0.079 0.000 1.118 21 F CA -0.906 57.063 58.000 -0.051 0.000 0.959 21 F CB 2.951 41.923 39.000 -0.045 0.000 1.305 21 F HN -1.011 7.200 8.300 0.008 0.093 0.443 22 R N 0.942 121.490 120.500 0.080 0.000 2.404 22 R HA 0.252 4.537 4.340 -0.091 0.000 0.291 22 R C -1.362 174.874 176.300 -0.107 0.000 1.025 22 R CA -0.377 55.691 56.100 -0.053 0.000 0.991 22 R CB 2.163 32.426 30.300 -0.062 0.000 1.053 22 R HN 0.229 8.572 8.270 0.121 0.000 0.479 23 T N 6.890 121.294 114.554 -0.250 0.000 2.861 23 T HA 0.761 5.100 4.350 -0.265 -0.148 0.287 23 T C -1.375 172.987 174.700 -0.563 0.000 1.003 23 T CA -0.980 60.929 62.100 -0.318 0.000 0.977 23 T CB 2.547 71.286 68.868 -0.215 0.000 0.996 23 T HN 0.821 8.803 8.240 -0.281 0.090 0.448 24 H N 5.469 124.111 119.070 -0.715 0.000 2.717 24 H HA 0.370 4.655 4.556 -0.451 0.000 0.366 24 H C -1.948 172.678 175.328 -1.170 0.000 1.132 24 H CA -1.027 54.506 56.048 -0.858 0.000 1.180 24 H CB 4.517 33.784 29.762 -0.825 0.000 1.678 24 H HN 0.960 8.744 8.280 -0.826 0.000 0.537 25 V N 2.944 122.688 119.914 -0.283 0.000 2.540 25 V HA 0.694 4.983 4.120 0.005 -0.166 0.302 25 V C -1.384 174.811 176.094 0.168 0.000 1.035 25 V CA -1.352 60.917 62.300 -0.053 0.000 0.873 25 V CB 2.170 33.919 31.823 -0.124 0.000 0.992 25 V HN 0.727 8.870 8.190 -0.078 0.000 0.428 26 V N 0.532 120.676 119.914 0.384 0.000 3.166 26 V HA 0.818 5.077 4.120 0.107 -0.075 0.317 26 V C -1.580 174.675 176.094 0.267 0.000 1.136 26 V CA -4.056 58.382 62.300 0.228 0.000 1.035 26 V CB 3.137 35.095 31.823 0.225 0.000 1.110 26 V HN 0.518 9.019 8.190 0.519 0.000 0.450 27 E N -0.040 120.212 120.200 0.086 0.000 2.109 27 E HA 0.182 4.593 4.350 0.103 0.000 0.278 27 E C -1.551 174.967 176.600 -0.136 0.000 0.954 27 E CA -1.558 54.845 56.400 0.004 0.000 0.779 27 E CB 1.924 31.529 29.700 -0.159 0.000 1.093 27 E HN 0.301 8.517 8.360 -0.143 0.059 0.401 28 L N 8.495 129.672 121.223 -0.077 0.000 2.313 28 L HA 0.289 4.614 4.340 -0.026 0.000 0.282 28 L C -2.035 174.830 176.870 -0.008 0.000 1.092 28 L CA -2.864 51.958 54.840 -0.030 0.000 0.831 28 L CB 0.660 42.719 42.059 -0.001 0.000 1.159 28 L HN -0.091 7.990 8.230 -0.072 0.106 0.442 29 P HA 0.039 4.496 4.420 0.062 0.000 0.275 29 P C -0.298 177.085 177.300 0.139 0.000 1.270 29 P CA -1.118 62.051 63.100 0.114 0.000 0.791 29 P CB 1.034 32.850 31.700 0.193 0.000 1.089 30 D N -2.253 118.191 120.400 0.073 0.000 2.123 30 D HA -0.302 4.368 4.640 0.049 0.000 0.196 30 D C 1.252 177.651 176.300 0.166 0.000 0.992 30 D CA 3.645 57.686 54.000 0.068 0.000 0.833 30 D CB -0.141 40.662 40.800 0.004 0.000 0.954 30 D HN 0.399 8.774 8.370 0.008 0.000 0.455 31 H N -5.656 113.420 119.070 0.009 0.000 2.539 31 H HA 0.118 4.675 4.556 0.001 0.000 0.267 31 H C -0.094 175.234 175.328 -0.001 0.000 0.982 31 H CA 0.345 56.396 56.048 0.004 0.000 1.146 31 H CB -0.913 28.854 29.762 0.008 0.000 1.382 31 H HN -0.174 8.247 8.280 0.235 0.000 0.577 32 M N -3.022 116.687 119.600 0.182 0.000 2.331 32 M HA 0.151 4.547 4.480 -0.140 0.000 0.266 32 M C 0.595 176.904 176.300 0.014 0.000 1.055 32 M CA -1.048 54.231 55.300 -0.036 0.000 1.048 32 M CB 1.142 33.720 32.600 -0.037 0.000 1.460 32 M HN -0.699 7.651 8.290 0.421 0.193 0.519 33 L N -1.081 120.174 121.223 0.053 0.000 2.056 33 L HA -0.256 4.093 4.340 0.015 0.000 0.207 33 L C 0.237 177.116 176.870 0.015 0.000 1.078 33 L CA 1.955 56.810 54.840 0.025 0.000 0.749 33 L CB 0.260 42.334 42.059 0.025 0.000 0.901 33 L HN -0.334 7.850 8.230 0.105 0.109 0.433 34 D N -2.486 117.926 120.400 0.020 0.000 2.348 34 D HA -0.116 4.529 4.640 0.009 0.000 0.253 34 D C 0.847 177.144 176.300 -0.005 0.000 1.161 34 D CA 1.063 55.069 54.000 0.010 0.000 0.876 34 D CB 0.625 41.436 40.800 0.018 0.000 1.160 34 D HN -0.909 7.483 8.370 0.036 0.000 0.459 35 G N 3.678 112.474 108.800 -0.007 0.000 2.420 35 G HA2 -0.354 3.597 3.960 -0.014 0.000 0.221 35 G HA3 -0.354 3.590 3.960 -0.027 0.000 0.221 35 G C -0.781 174.107 174.900 -0.020 0.000 1.117 35 G CA -0.159 44.930 45.100 -0.018 0.000 0.657 35 G HN 0.157 8.446 8.290 -0.001 0.000 0.512 36 L N 1.023 122.235 121.223 -0.018 0.000 2.461 36 L HA -0.103 4.222 4.340 -0.026 0.000 0.272 36 L C -1.866 175.004 176.870 -0.001 0.000 1.197 36 L CA 0.116 54.947 54.840 -0.015 0.000 0.836 36 L CB 0.579 42.632 42.059 -0.011 0.000 1.105 36 L HN -0.256 7.882 8.230 -0.018 0.081 0.477 37 E N 1.076 121.277 120.200 0.002 0.000 2.430 37 E HA 0.293 4.652 4.350 0.016 0.000 0.279 37 E C -1.827 174.784 176.600 0.018 0.000 1.003 37 E CA -1.994 54.413 56.400 0.011 0.000 0.801 37 E CB 2.304 32.008 29.700 0.007 0.000 1.313 37 E HN -0.219 8.139 8.360 -0.004 0.000 0.459 38 T N -1.109 113.458 114.554 0.022 0.000 2.926 38 T HA -0.284 4.087 4.350 0.035 0.000 0.307 38 T C 1.099 175.808 174.700 0.015 0.000 1.059 38 T CA 2.220 64.334 62.100 0.024 0.000 1.122 38 T CB 0.002 68.882 68.868 0.020 0.000 0.972 38 T HN 0.278 8.530 8.240 0.020 0.000 0.545 39 G N 3.116 111.924 108.800 0.013 0.000 2.184 39 G HA2 -0.542 3.418 3.960 0.000 0.000 0.264 39 G HA3 -0.542 3.422 3.960 0.006 0.000 0.264 39 G C -1.119 173.784 174.900 0.003 0.000 0.975 39 G CA 0.242 45.345 45.100 0.006 0.000 0.642 39 G HN 0.480 8.665 8.290 0.019 0.116 0.536 40 A N 0.557 123.379 122.820 0.003 0.000 2.351 40 A HA 0.022 4.330 4.320 -0.020 0.000 0.257 40 A C -1.091 176.481 177.584 -0.019 0.000 1.087 40 A CA -0.523 51.506 52.037 -0.013 0.000 0.798 40 A CB 1.448 20.439 19.000 -0.014 0.000 1.033 40 A HN -0.565 7.493 8.150 0.010 0.099 0.488 41 S N 0.546 116.223 115.700 -0.038 0.000 2.404 41 S HA 0.532 5.177 4.470 -0.036 -0.196 0.309 41 S C -0.808 173.758 174.600 -0.056 0.000 1.076 41 S CA -0.857 57.316 58.200 -0.045 0.000 1.095 41 S CB 0.215 63.384 63.200 -0.051 0.000 0.972 41 S HN -0.114 8.167 8.310 -0.049 0.000 0.484 42 V N 6.429 126.306 119.914 -0.061 0.000 2.439 42 V HA 0.482 4.794 4.120 -0.042 -0.217 0.282 42 V C -1.043 175.026 176.094 -0.042 0.000 1.039 42 V CA -1.460 60.809 62.300 -0.051 0.000 0.913 42 V CB 1.891 33.681 31.823 -0.055 0.000 0.983 42 V HN 0.647 8.797 8.190 -0.067 0.000 0.460 43 A N 7.884 130.704 122.820 0.001 0.000 2.252 43 A HA 0.434 4.915 4.320 -0.003 -0.163 0.309 43 A C -1.140 176.520 177.584 0.126 0.000 1.285 43 A CA -1.923 50.131 52.037 0.028 0.000 0.900 43 A CB 1.302 20.307 19.000 0.008 0.000 1.157 43 A HN 0.571 8.715 8.150 -0.010 0.000 0.536 44 H N 7.121 126.113 119.070 -0.129 0.000 2.911 44 H HA 0.153 4.765 4.556 -0.144 -0.143 0.273 44 H C 0.932 176.226 175.328 -0.056 0.000 1.157 44 H CA -2.011 53.959 56.048 -0.129 0.000 1.402 44 H CB -1.071 28.584 29.762 -0.179 0.000 1.463 44 H HN 0.242 8.582 8.280 0.099 0.000 0.475 45 N N 6.255 124.963 118.700 0.014 0.000 2.732 45 N HA -0.422 4.327 4.740 0.014 0.000 0.250 45 N C -0.849 174.687 175.510 0.044 0.000 1.097 45 N CA 1.767 54.832 53.050 0.025 0.000 0.812 45 N CB -0.088 38.416 38.487 0.028 0.000 1.148 45 N HN 1.194 9.419 8.380 -0.042 0.130 0.572 46 G N -6.267 102.564 108.800 0.052 0.000 2.227 46 G HA2 -0.315 3.685 3.960 0.066 0.000 0.168 46 G HA3 -0.315 3.682 3.960 0.062 0.000 0.168 46 G C -1.444 173.483 174.900 0.047 0.000 1.006 46 G CA -0.447 44.687 45.100 0.058 0.000 0.684 46 G HN 0.237 8.445 8.290 0.055 0.116 0.489 47 C N 3.049 122.375 119.300 0.044 0.000 2.256 47 C HA 0.223 4.697 4.460 0.023 0.000 0.333 47 C C -0.339 174.647 174.990 -0.008 0.000 1.183 47 C CA -0.890 58.142 59.018 0.023 0.000 1.692 47 C CB 0.484 28.243 27.740 0.031 0.000 2.274 47 C HN -0.317 7.878 8.230 0.061 0.071 0.509 48 C N 7.607 126.900 119.300 -0.012 0.000 2.629 48 C HA 0.037 4.604 4.460 -0.044 -0.134 0.410 48 C C -0.943 174.019 174.990 -0.047 0.000 1.339 48 C CA -1.186 57.812 59.018 -0.035 0.000 1.810 48 C CB -0.435 27.288 27.740 -0.028 0.000 2.549 48 C HN 0.458 8.689 8.230 0.001 0.000 0.589 49 L N 1.384 122.560 121.223 -0.080 0.000 2.415 49 L HA 0.583 4.909 4.340 -0.023 0.000 0.256 49 L C -2.078 174.770 176.870 -0.037 0.000 1.010 49 L CA -1.627 53.181 54.840 -0.054 0.000 0.826 49 L CB 2.554 44.569 42.059 -0.074 0.000 1.405 49 L HN 0.549 8.608 8.230 -0.100 0.111 0.410 50 T N 1.133 115.690 114.554 0.004 0.000 2.929 50 T HA 0.624 5.202 4.350 -0.003 -0.230 0.284 50 T C -0.239 174.496 174.700 0.059 0.000 1.014 50 T CA -0.752 61.355 62.100 0.011 0.000 1.051 50 T CB 1.694 70.559 68.868 -0.004 0.000 1.028 50 T HN -0.224 8.141 8.240 0.010 -0.119 0.485 51 V N 5.050 124.999 119.914 0.058 0.000 2.439 51 V HA -0.072 4.262 4.120 0.184 -0.104 0.271 51 V C 1.203 177.328 176.094 0.052 0.000 1.040 51 V CA 0.862 63.221 62.300 0.099 0.000 1.002 51 V CB -0.179 31.690 31.823 0.077 0.000 1.000 51 V HN 0.083 8.293 8.190 0.032 0.000 0.477 52 T N 7.143 121.723 114.554 0.042 0.000 2.812 52 T HA -0.246 4.090 4.350 -0.024 0.000 0.264 52 T C 0.130 174.829 174.700 -0.001 0.000 1.042 52 T CA 2.192 64.287 62.100 -0.008 0.000 1.140 52 T CB 0.702 69.545 68.868 -0.041 0.000 0.870 52 T HN 0.769 8.949 8.240 0.073 0.103 0.445 53 E N -1.310 118.901 120.200 0.017 0.000 2.390 53 E HA 0.155 4.515 4.350 0.017 0.000 0.280 53 E C -2.698 173.930 176.600 0.046 0.000 0.992 53 E CA -1.014 55.398 56.400 0.019 0.000 0.790 53 E CB 3.116 32.816 29.700 -0.000 0.000 1.248 53 E HN -0.515 7.863 8.360 0.031 0.000 0.447 54 I N 2.457 123.055 120.570 0.046 0.000 2.359 54 I HA 0.198 4.530 4.170 0.091 -0.108 0.294 54 I C -0.321 175.835 176.117 0.066 0.000 0.987 54 I CA -0.493 60.846 61.300 0.066 0.000 1.225 54 I CB 1.725 39.756 38.000 0.051 0.000 1.366 54 I HN 0.345 8.576 8.210 0.034 0.000 0.466 55 N N 8.373 127.135 118.700 0.102 0.000 3.228 55 N HA 0.122 4.906 4.740 0.072 0.000 0.289 55 N C -0.011 175.568 175.510 0.114 0.000 1.419 55 N CA -0.910 52.207 53.050 0.111 0.000 1.088 55 N CB -0.084 38.485 38.487 0.138 0.000 1.357 55 N HN 0.429 8.765 8.380 0.139 0.127 0.504 56 G N 3.642 112.477 108.800 0.058 0.000 2.559 56 G HA2 -0.452 3.517 3.960 0.015 0.000 0.282 56 G HA3 -0.452 3.516 3.960 0.013 0.000 0.282 56 G C -0.576 174.319 174.900 -0.008 0.000 1.177 56 G CA 1.294 46.406 45.100 0.020 0.000 0.960 56 G HN -0.294 7.979 8.290 0.050 0.048 0.540 57 N N 5.619 124.269 118.700 -0.083 0.000 2.409 57 N HA -0.162 4.543 4.740 -0.058 0.000 0.179 57 N C -0.393 175.055 175.510 -0.102 0.000 1.032 57 N CA 1.038 54.016 53.050 -0.120 0.000 0.898 57 N CB 0.812 39.179 38.487 -0.200 0.000 0.971 57 N HN 0.176 8.484 8.380 -0.119 0.000 0.441 58 H N 0.941 120.017 119.070 0.009 0.000 2.679 58 H HA 0.407 5.177 4.556 0.008 -0.209 0.369 58 H C -0.394 174.964 175.328 0.051 0.000 1.178 58 H CA 1.262 57.321 56.048 0.020 0.000 1.419 58 H CB 1.422 31.192 29.762 0.013 0.000 1.458 58 H HN -0.517 7.687 8.280 -0.069 0.034 0.605 59 V N 1.117 121.187 119.914 0.261 0.000 2.612 59 V HA 0.186 4.519 4.120 0.167 -0.113 0.301 59 V C -1.326 174.947 176.094 0.297 0.000 1.059 59 V CA -0.654 61.783 62.300 0.228 0.000 0.886 59 V CB 2.845 34.792 31.823 0.206 0.000 1.007 59 V HN 0.598 8.973 8.190 0.308 0.000 0.426 60 S N 8.300 124.091 115.700 0.151 0.000 2.489 60 S HA 0.762 5.245 4.470 -0.186 -0.125 0.277 60 S C -0.661 173.968 174.600 0.047 0.000 1.230 60 S CA 0.056 58.241 58.200 -0.025 0.000 1.053 60 S CB 0.565 63.717 63.200 -0.079 0.000 0.955 60 S HN 1.001 9.271 8.310 0.111 0.107 0.488 61 F N 1.179 121.135 119.950 0.009 0.000 2.579 61 F HA 0.743 5.445 4.527 -0.037 -0.197 0.324 61 F C -1.395 174.386 175.800 -0.031 0.000 1.058 61 F CA -3.302 54.678 58.000 -0.034 0.000 0.944 61 F CB 2.783 41.727 39.000 -0.093 0.000 1.245 61 F HN 1.176 8.497 8.300 -1.438 0.116 0.477 62 D N -0.559 119.884 120.400 0.072 0.000 2.253 62 D HA 0.273 4.976 4.640 -0.064 -0.101 0.249 62 D C -0.823 175.517 176.300 0.068 0.000 1.049 62 D CA -1.220 52.779 54.000 -0.001 0.000 0.929 62 D CB 1.515 42.291 40.800 -0.040 0.000 1.176 62 D HN -0.063 8.373 8.370 0.108 0.000 0.437 63 L N 0.351 121.612 121.223 0.063 0.000 2.614 63 L HA 0.309 4.714 4.340 0.107 0.000 0.264 63 L C -2.076 174.862 176.870 0.114 0.000 0.940 63 L CA -0.121 54.781 54.840 0.104 0.000 0.903 63 L CB 3.896 46.036 42.059 0.135 0.000 1.306 63 L HN 0.357 8.613 8.230 0.045 0.000 0.410 64 M N 3.155 122.830 119.600 0.125 0.000 2.242 64 M HA 0.105 4.684 4.480 0.165 0.000 0.344 64 M C 1.106 177.446 176.300 0.067 0.000 1.140 64 M CA -0.079 55.296 55.300 0.125 0.000 1.160 64 M CB 0.986 33.664 32.600 0.129 0.000 1.491 64 M HN 0.180 8.536 8.290 0.111 0.000 0.459 65 K N 3.620 124.037 120.400 0.029 0.000 2.026 65 K HA -0.424 3.912 4.320 0.025 0.000 0.208 65 K C 1.839 178.453 176.600 0.022 0.000 1.048 65 K CA 4.025 60.321 56.287 0.015 0.000 0.929 65 K CB -0.206 32.283 32.500 -0.019 0.000 0.713 65 K HN 0.533 8.789 8.250 0.009 0.000 0.439 66 E N -2.322 117.887 120.200 0.015 0.000 2.072 66 E HA -0.171 4.187 4.350 0.014 0.000 0.191 66 E C 1.913 178.531 176.600 0.031 0.000 0.985 66 E CA 3.389 59.800 56.400 0.018 0.000 0.801 66 E CB -0.497 29.209 29.700 0.010 0.000 0.750 66 E HN 0.498 8.863 8.360 0.007 0.000 0.452 67 T N 1.583 116.163 114.554 0.043 0.000 2.867 67 T HA -0.302 4.072 4.350 0.040 0.000 0.268 67 T C 1.847 176.578 174.700 0.052 0.000 1.057 67 T CA 3.895 66.024 62.100 0.047 0.000 1.136 67 T CB -0.390 68.514 68.868 0.059 0.000 0.874 67 T HN -0.144 8.125 8.240 0.048 0.000 0.466 68 L N 2.503 123.762 121.223 0.060 0.000 2.017 68 L HA -0.211 4.178 4.340 0.081 0.000 0.208 68 L C 1.963 178.866 176.870 0.054 0.000 1.073 68 L CA 3.584 58.466 54.840 0.070 0.000 0.745 68 L CB -0.130 41.977 42.059 0.079 0.000 0.894 68 L HN 0.588 8.640 8.230 0.059 0.213 0.432 69 R N -1.316 119.209 120.500 0.042 0.000 2.090 69 R HA -0.248 4.113 4.340 0.035 0.000 0.228 69 R C 2.145 178.462 176.300 0.029 0.000 1.110 69 R CA 2.314 58.434 56.100 0.033 0.000 0.973 69 R CB -0.621 29.694 30.300 0.024 0.000 0.869 69 R HN -0.444 7.773 8.270 0.039 0.076 0.440 70 I N -1.540 119.047 120.570 0.028 0.000 2.226 70 I HA -0.280 3.902 4.170 0.020 0.000 0.245 70 I C 0.649 176.781 176.117 0.025 0.000 1.100 70 I CA 2.287 63.602 61.300 0.024 0.000 1.374 70 I CB 0.633 38.648 38.000 0.024 0.000 1.057 70 I HN 0.056 8.284 8.210 0.030 0.000 0.413 71 T N -0.996 113.577 114.554 0.032 0.000 2.793 71 T HA -0.013 4.354 4.350 0.027 0.000 0.299 71 T C -0.357 174.364 174.700 0.036 0.000 1.038 71 T CA -0.908 61.212 62.100 0.033 0.000 0.948 71 T CB 0.804 69.696 68.868 0.040 0.000 1.231 71 T HN -0.188 7.966 8.240 0.037 0.109 0.538 72 N N -1.310 117.413 118.700 0.038 0.000 2.320 72 N HA 0.105 4.868 4.740 0.038 0.000 0.237 72 N C 0.669 176.212 175.510 0.054 0.000 1.129 72 N CA -0.763 52.311 53.050 0.040 0.000 0.854 72 N CB -0.535 37.971 38.487 0.033 0.000 1.083 72 N HN 0.275 8.677 8.380 0.037 0.000 0.504 73 L N 0.277 121.539 121.223 0.065 0.000 2.056 73 L HA -0.163 4.233 4.340 0.093 0.000 0.207 73 L C 1.597 178.523 176.870 0.093 0.000 1.078 73 L CA 2.709 57.602 54.840 0.088 0.000 0.749 73 L CB -0.284 41.834 42.059 0.099 0.000 0.901 73 L HN 0.226 8.401 8.230 0.059 0.091 0.433 74 G N -2.290 106.562 108.800 0.086 0.000 2.532 74 G HA2 -0.433 3.600 3.960 0.121 0.000 0.222 74 G HA3 -0.433 3.572 3.960 0.075 0.000 0.222 74 G C -0.068 174.874 174.900 0.068 0.000 1.102 74 G CA 2.121 47.274 45.100 0.089 0.000 0.742 74 G HN -0.398 7.937 8.290 0.076 0.000 0.577 75 D N -0.927 119.506 120.400 0.055 0.000 2.309 75 D HA -0.246 4.418 4.640 0.041 0.000 0.212 75 D C 0.789 177.108 176.300 0.033 0.000 0.968 75 D CA 0.731 54.757 54.000 0.043 0.000 0.882 75 D CB -0.699 40.126 40.800 0.041 0.000 0.918 75 D HN -0.673 7.574 8.370 0.057 0.158 0.503 76 L N -0.176 121.058 121.223 0.019 0.000 2.485 76 L HA -0.262 4.077 4.340 -0.002 0.000 0.275 76 L C -0.767 176.067 176.870 -0.060 0.000 1.207 76 L CA 1.124 55.941 54.840 -0.037 0.000 0.855 76 L CB 0.310 42.298 42.059 -0.118 0.000 1.114 76 L HN -0.321 7.762 8.230 0.037 0.169 0.485 77 K N -0.439 119.938 120.400 -0.039 0.000 2.543 77 K HA 0.145 4.474 4.320 0.015 0.000 0.255 77 K C -1.518 175.092 176.600 0.016 0.000 0.934 77 K CA -1.742 54.547 56.287 0.003 0.000 0.810 77 K CB 2.704 35.225 32.500 0.036 0.000 1.315 77 K HN -0.183 8.054 8.250 -0.022 0.000 0.433 78 V N 1.531 121.467 119.914 0.037 0.000 2.872 78 V HA -0.450 3.681 4.120 0.019 0.000 0.307 78 V C 1.716 177.847 176.094 0.061 0.000 1.072 78 V CA 1.163 63.487 62.300 0.039 0.000 1.148 78 V CB -0.759 31.093 31.823 0.049 0.000 0.954 78 V HN 0.298 8.524 8.190 0.059 0.000 0.490 79 G N 6.493 115.338 108.800 0.074 0.000 2.225 79 G HA2 -0.455 3.603 3.960 0.164 0.000 0.254 79 G HA3 -0.455 3.576 3.960 0.119 0.000 0.254 79 G C -1.059 173.980 174.900 0.232 0.000 0.988 79 G CA -0.019 45.166 45.100 0.141 0.000 0.625 79 G HN 0.599 8.803 8.290 0.040 0.111 0.527 80 D N 0.044 120.556 120.400 0.186 0.000 2.326 80 D HA 0.306 5.147 4.640 0.335 0.000 0.251 80 D C -1.461 175.041 176.300 0.336 0.000 1.023 80 D CA -1.482 52.682 54.000 0.274 0.000 0.966 80 D CB 2.337 43.218 40.800 0.136 0.000 1.156 80 D HN -0.391 7.944 8.370 0.105 0.098 0.494 81 W N -2.158 119.139 121.300 -0.005 0.000 2.647 81 W HA 0.704 5.515 4.660 -0.011 -0.158 0.353 81 W C -0.450 176.035 176.519 -0.057 0.000 1.080 81 W CA -1.216 56.117 57.345 -0.021 0.000 1.208 81 W CB 2.842 32.294 29.460 -0.014 0.000 1.396 81 W HN -0.167 8.295 8.180 0.470 0.000 0.573 82 V N 0.104 120.052 119.914 0.056 0.000 3.001 82 V HA 0.278 4.383 4.120 -0.025 0.000 0.314 82 V C -2.031 174.005 176.094 -0.097 0.000 1.099 82 V CA -3.595 58.647 62.300 -0.097 0.000 0.989 82 V CB 4.515 36.110 31.823 -0.379 0.000 1.040 82 V HN 1.023 9.088 8.190 0.002 0.126 0.434 83 N N 5.346 123.992 118.700 -0.090 0.000 2.415 83 N HA 0.021 4.751 4.740 -0.017 0.000 0.250 83 N C -0.912 174.512 175.510 -0.144 0.000 1.127 83 N CA -0.102 52.910 53.050 -0.063 0.000 0.945 83 N CB -0.256 38.222 38.487 -0.016 0.000 1.196 83 N HN 0.361 8.693 8.380 -0.080 0.000 0.499 84 V N 0.921 120.740 119.914 -0.159 0.000 2.483 84 V HA 0.869 5.087 4.120 -0.183 -0.207 0.295 84 V C -1.365 174.672 176.094 -0.095 0.000 1.035 84 V CA -2.396 59.796 62.300 -0.180 0.000 0.896 84 V CB 2.160 33.835 31.823 -0.248 0.000 0.986 84 V HN 0.651 8.686 8.190 -0.106 0.092 0.447 85 E N 4.072 124.235 120.200 -0.060 0.000 2.317 85 E HA 0.459 4.758 4.350 -0.085 0.000 0.270 85 E C -1.615 174.945 176.600 -0.067 0.000 0.885 85 E CA -2.755 53.607 56.400 -0.062 0.000 0.760 85 E CB 4.318 34.000 29.700 -0.030 0.000 1.227 85 E HN -0.134 8.208 8.360 -0.031 0.000 0.434 86 R N 3.514 123.964 120.500 -0.084 0.000 2.308 86 R HA 0.100 4.395 4.340 -0.075 0.000 0.305 86 R C -1.443 174.795 176.300 -0.103 0.000 1.053 86 R CA -0.262 55.786 56.100 -0.087 0.000 0.957 86 R CB 0.507 30.750 30.300 -0.094 0.000 1.022 86 R HN 0.352 8.566 8.270 -0.092 0.000 0.461 87 A N 3.909 126.666 122.820 -0.105 0.000 2.401 87 A HA 0.445 4.671 4.320 -0.157 0.000 0.310 87 A C -2.484 175.019 177.584 -0.135 0.000 1.075 87 A CA -1.106 50.852 52.037 -0.131 0.000 0.746 87 A CB 3.609 22.538 19.000 -0.118 0.000 1.277 87 A HN 0.545 8.643 8.150 -0.088 0.000 0.425 88 A N 0.775 123.493 122.820 -0.171 0.000 2.498 88 A HA 0.418 4.647 4.320 -0.153 0.000 0.298 88 A C -0.167 177.324 177.584 -0.155 0.000 1.075 88 A CA -0.882 51.031 52.037 -0.206 0.000 0.714 88 A CB 2.443 21.219 19.000 -0.373 0.000 1.299 88 A HN -0.030 8.011 8.150 -0.181 0.000 0.407 89 K N -1.021 119.344 120.400 -0.059 0.000 2.103 89 K HA -0.140 4.204 4.320 0.041 0.000 0.207 89 K C -0.399 176.285 176.600 0.140 0.000 1.048 89 K CA 1.968 58.304 56.287 0.082 0.000 0.930 89 K CB 0.189 32.817 32.500 0.213 0.000 0.716 89 K HN 0.145 8.370 8.250 -0.042 0.000 0.444 90 F N -4.362 115.575 119.950 -0.021 0.000 2.620 90 F HA 0.211 4.729 4.527 -0.015 0.000 0.320 90 F C -2.146 173.643 175.800 -0.017 0.000 1.069 90 F CA -1.758 56.232 58.000 -0.016 0.000 0.953 90 F CB 1.959 40.952 39.000 -0.011 0.000 1.322 90 F HN -0.786 7.336 8.300 -0.284 0.008 0.479 91 S N 1.474 117.178 115.700 0.007 0.000 2.503 91 S HA 0.158 4.466 4.470 -0.270 0.000 0.301 91 S C 0.441 175.080 174.600 0.065 0.000 1.087 91 S CA -0.454 57.691 58.200 -0.092 0.000 1.042 91 S CB 2.164 65.341 63.200 -0.040 0.000 1.043 91 S HN -0.133 8.280 8.310 0.172 0.000 0.489 92 D N 3.208 123.618 120.400 0.017 0.000 2.144 92 D HA -0.142 4.600 4.640 0.169 0.000 0.199 92 D C -0.091 176.247 176.300 0.064 0.000 0.984 92 D CA 2.407 56.459 54.000 0.086 0.000 0.834 92 D CB 0.413 41.237 40.800 0.039 0.000 0.955 92 D HN 0.441 8.766 8.370 -0.075 0.000 0.465 93 E N -3.568 116.652 120.200 0.033 0.000 4.129 93 E HA 0.096 4.468 4.350 0.037 0.000 0.222 93 E C -1.174 175.440 176.600 0.023 0.000 1.179 93 E CA -0.795 55.622 56.400 0.029 0.000 1.334 93 E CB -1.216 28.494 29.700 0.018 0.000 1.202 93 E HN -0.322 8.046 8.360 0.013 0.000 0.428 94 I N -1.613 118.975 120.570 0.031 0.000 6.045 94 I HA -0.398 3.792 4.170 0.034 0.000 0.133 94 I C 0.403 176.531 176.117 0.017 0.000 1.812 94 I CA 0.301 61.618 61.300 0.028 0.000 2.105 94 I CB -1.641 36.375 38.000 0.027 0.000 3.414 94 I HN 0.044 8.281 8.210 0.045 0.000 0.192 95 G N 0.626 109.428 108.800 0.002 0.000 3.003 95 G HA2 -0.098 3.866 3.960 0.007 0.000 0.266 95 G HA3 -0.098 3.851 3.960 -0.019 0.000 0.266 95 G C 0.228 175.121 174.900 -0.011 0.000 0.755 95 G CA -0.477 44.620 45.100 -0.006 0.000 2.061 95 G HN 0.136 8.374 8.290 -0.001 0.052 0.599 96 G N 1.014 109.826 108.800 0.020 0.000 2.467 96 G HA2 0.017 3.951 3.960 -0.043 0.000 0.257 96 G HA3 0.017 4.021 3.960 0.074 0.000 0.257 96 G C -1.358 173.604 174.900 0.104 0.000 1.227 96 G CA -0.461 44.656 45.100 0.028 0.000 0.835 96 G HN 0.013 8.265 8.290 0.033 0.058 0.556 97 H N 0.000 119.059 119.070 -0.018 0.000 2.539 97 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 97 H CA 0.000 56.039 56.048 -0.014 0.000 1.023 97 H CB 0.000 29.763 29.762 0.001 0.000 1.292 97 H HN 0.000 8.121 8.280 -0.266 0.000 0.496