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 1plb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEVKLGSDDG GLVFSPSSFT VAAGEKITFK NNAGFPHNIV FDEDEVPAGV DATA SEQUENCE NAEKISQPEY LNGAGETYEV TLTEKGTYKF YCEPHAGAGM KGEVTVN 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 A HA 0.000 4.210 4.320 -0.183 0.000 0.244 1 A C 0.000 177.449 177.584 -0.224 0.000 1.274 1 A CA 0.000 51.923 52.037 -0.189 0.000 0.836 1 A CB 0.000 18.853 19.000 -0.245 0.000 0.831 2 E N 2.622 122.687 120.200 -0.225 0.000 2.199 2 E HA 0.658 5.061 4.350 -0.187 -0.166 0.265 2 E C -0.982 175.511 176.600 -0.179 0.000 0.882 2 E CA -1.136 55.157 56.400 -0.178 0.000 0.759 2 E CB 2.759 32.396 29.700 -0.105 0.000 1.148 2 E HN 0.113 8.338 8.360 -0.224 0.000 0.412 3 V N 5.189 125.025 119.914 -0.131 0.000 2.581 3 V HA 0.213 4.433 4.120 -0.036 -0.122 0.303 3 V C -1.325 174.815 176.094 0.077 0.000 1.041 3 V CA -1.269 61.031 62.300 -0.000 0.000 0.907 3 V CB 2.480 34.397 31.823 0.157 0.000 0.994 3 V HN 0.497 8.594 8.190 -0.154 0.000 0.442 4 K N 5.224 125.663 120.400 0.066 0.000 2.339 4 K HA 0.577 5.141 4.320 0.066 -0.204 0.264 4 K C -0.769 175.823 176.600 -0.013 0.000 0.986 4 K CA -1.404 54.911 56.287 0.045 0.000 0.866 4 K CB 1.941 34.458 32.500 0.028 0.000 1.103 4 K HN 0.870 9.046 8.250 0.059 0.110 0.441 5 L N 4.880 126.059 121.223 -0.073 0.000 2.325 5 L HA -0.073 3.979 4.340 -0.480 0.000 0.284 5 L C -0.638 176.120 176.870 -0.187 0.000 1.089 5 L CA -0.117 54.503 54.840 -0.367 0.000 0.836 5 L CB -0.402 41.212 42.059 -0.742 0.000 1.184 5 L HN 0.647 8.775 8.230 0.008 0.107 0.444 6 G N 2.897 111.585 108.800 -0.186 0.000 2.617 6 G HA2 -0.290 3.727 3.960 -0.098 0.000 0.686 6 G HA3 -0.290 3.873 3.960 -0.015 -0.212 0.686 6 G C -1.461 173.409 174.900 -0.049 0.000 1.214 6 G CA -0.842 44.214 45.100 -0.073 0.000 0.796 6 G HN -0.227 7.903 8.290 -0.266 0.000 0.654 7 S N 0.348 116.019 115.700 -0.049 0.000 2.671 7 S HA 0.066 4.525 4.470 -0.017 0.000 0.272 7 S C -0.330 174.258 174.600 -0.020 0.000 1.174 7 S CA -0.929 57.254 58.200 -0.027 0.000 1.004 7 S CB 1.541 64.725 63.200 -0.027 0.000 1.077 7 S HN 0.456 8.638 8.310 -0.064 0.090 0.553 8 D N -1.222 119.171 120.400 -0.011 0.000 2.525 8 D HA 0.224 4.861 4.640 -0.004 0.000 0.229 8 D C -0.769 175.524 176.300 -0.011 0.000 1.202 8 D CA 0.879 54.875 54.000 -0.006 0.000 0.828 8 D CB 0.040 40.841 40.800 0.002 0.000 1.008 8 D HN 0.298 8.663 8.370 -0.009 0.000 0.493 9 D N -3.917 116.471 120.400 -0.019 0.000 2.148 9 D HA 0.014 4.643 4.640 -0.017 0.000 0.577 9 D C 0.630 176.913 176.300 -0.028 0.000 0.879 9 D CA 0.720 54.709 54.000 -0.019 0.000 1.108 9 D CB 1.561 42.353 40.800 -0.012 0.000 1.442 9 D HN -0.365 7.912 8.370 -0.025 0.078 0.437 10 G N -0.005 108.774 108.800 -0.036 0.000 2.409 10 G HA2 -0.133 3.792 3.960 -0.059 0.000 0.231 10 G HA3 -0.133 3.805 3.960 -0.037 0.000 0.231 10 G C -1.723 173.152 174.900 -0.042 0.000 3.185 10 G CA 0.231 45.305 45.100 -0.044 0.000 0.941 10 G HN -0.087 8.182 8.290 -0.035 0.000 0.556 11 G N -0.552 108.215 108.800 -0.055 0.000 2.657 11 G HA2 0.023 3.956 3.960 -0.045 0.000 0.303 11 G HA3 0.023 3.963 3.960 -0.033 0.000 0.303 11 G C -3.070 171.787 174.900 -0.072 0.000 1.457 11 G CA 0.429 45.499 45.100 -0.049 0.000 0.982 11 G HN -0.438 7.811 8.290 -0.069 0.000 0.583 12 L N 4.956 126.130 121.223 -0.082 0.000 2.288 12 L HA 0.123 4.377 4.340 -0.144 0.000 0.283 12 L C -1.367 175.458 176.870 -0.075 0.000 1.072 12 L CA 0.005 54.770 54.840 -0.125 0.000 0.862 12 L CB -0.220 41.719 42.059 -0.199 0.000 1.245 12 L HN 0.270 8.461 8.230 -0.063 0.000 0.432 13 V N -3.405 116.455 119.914 -0.089 0.000 3.147 13 V HA 0.387 4.535 4.120 0.048 0.000 0.306 13 V C -1.981 174.072 176.094 -0.068 0.000 1.209 13 V CA -3.024 59.267 62.300 -0.014 0.000 1.023 13 V CB 3.289 35.137 31.823 0.041 0.000 1.059 13 V HN -0.627 7.494 8.190 -0.115 0.000 0.435 14 F N 2.011 121.988 119.950 0.044 0.000 2.462 14 F HA 0.008 4.580 4.527 0.075 0.000 0.360 14 F C -0.373 175.486 175.800 0.099 0.000 1.134 14 F CA 0.909 58.963 58.000 0.089 0.000 1.148 14 F CB -0.240 38.843 39.000 0.137 0.000 1.147 14 F HN 0.604 9.145 8.300 0.401 0.000 0.550 15 S N 5.694 121.499 115.700 0.176 0.000 2.520 15 S HA 0.416 4.967 4.470 0.136 0.000 0.324 15 S C -2.113 172.544 174.600 0.094 0.000 1.069 15 S CA -2.443 55.829 58.200 0.121 0.000 1.121 15 S CB 0.963 64.193 63.200 0.050 0.000 0.971 15 S HN 0.017 8.383 8.310 0.094 0.000 0.463 16 P HA 0.059 4.545 4.420 0.109 0.000 0.275 16 P C -1.426 176.049 177.300 0.292 0.000 1.270 16 P CA -0.215 62.966 63.100 0.134 0.000 0.791 16 P CB 0.838 32.579 31.700 0.068 0.000 1.089 17 S N -2.584 113.281 115.700 0.275 0.000 2.438 17 S HA -0.023 4.752 4.470 0.331 -0.106 0.220 17 S C -0.456 174.296 174.600 0.252 0.000 1.045 17 S CA 1.735 60.091 58.200 0.261 0.000 0.940 17 S CB 1.058 64.347 63.200 0.149 0.000 0.863 17 S HN 0.059 8.498 8.310 0.215 0.000 0.539 18 S N -0.726 115.128 115.700 0.256 0.000 2.548 18 S HA 0.946 5.654 4.470 0.026 -0.223 0.286 18 S C -1.091 173.703 174.600 0.323 0.000 1.098 18 S CA -1.492 56.800 58.200 0.153 0.000 0.930 18 S CB 2.946 66.155 63.200 0.015 0.000 1.070 18 S HN -0.613 7.839 8.310 0.237 0.000 0.480 19 F N -3.377 116.640 119.950 0.111 0.000 2.708 19 F HA 0.284 4.854 4.527 0.072 0.000 0.309 19 F C -1.995 173.868 175.800 0.105 0.000 1.120 19 F CA -0.910 57.146 58.000 0.093 0.000 0.978 19 F CB 1.588 40.639 39.000 0.085 0.000 1.283 19 F HN 0.154 8.154 8.300 -0.500 0.000 0.439 20 T N 0.752 115.417 114.554 0.184 0.000 2.918 20 T HA 0.322 4.815 4.350 0.032 -0.124 0.283 20 T C -1.251 173.563 174.700 0.191 0.000 1.001 20 T CA -1.442 60.726 62.100 0.113 0.000 1.041 20 T CB 1.525 70.449 68.868 0.092 0.000 1.028 20 T HN 0.170 8.545 8.240 0.225 0.000 0.511 21 V N -3.662 116.332 119.914 0.132 0.000 3.188 21 V HA 0.428 4.630 4.120 0.138 0.000 0.305 21 V C -2.380 173.762 176.094 0.080 0.000 1.232 21 V CA -3.204 59.175 62.300 0.131 0.000 1.043 21 V CB 3.270 35.189 31.823 0.159 0.000 1.068 21 V HN 0.154 8.401 8.190 0.094 0.000 0.439 22 A N -0.897 121.959 122.820 0.061 0.000 2.354 22 A HA 0.086 4.433 4.320 0.045 0.000 0.269 22 A C -0.398 177.206 177.584 0.032 0.000 1.109 22 A CA -1.264 50.799 52.037 0.042 0.000 0.800 22 A CB 0.747 19.766 19.000 0.031 0.000 1.045 22 A HN 0.395 8.582 8.150 0.063 0.000 0.489 23 A N 2.487 125.326 122.820 0.031 0.000 3.017 23 A HA -0.250 4.082 4.320 0.019 0.000 0.283 23 A C -0.266 177.323 177.584 0.008 0.000 1.892 23 A CA 0.553 52.603 52.037 0.022 0.000 1.469 23 A CB -1.759 17.258 19.000 0.029 0.000 0.999 23 A HN 0.227 8.398 8.150 0.034 0.000 0.605 24 G N 2.449 111.249 108.800 0.000 0.000 4.254 24 G HA2 -0.149 3.803 3.960 -0.014 0.000 0.221 24 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.221 24 G C -1.290 173.604 174.900 -0.010 0.000 0.838 24 G CA 0.098 45.194 45.100 -0.007 0.000 1.093 24 G HN 0.350 8.607 8.290 0.001 0.034 0.761 25 E N 0.780 120.976 120.200 -0.007 0.000 2.227 25 E HA 0.255 4.598 4.350 -0.011 0.000 0.268 25 E C -1.155 175.431 176.600 -0.023 0.000 0.990 25 E CA -1.597 54.799 56.400 -0.007 0.000 0.856 25 E CB 2.496 32.205 29.700 0.015 0.000 1.159 25 E HN -0.480 7.878 8.360 -0.003 0.000 0.401 26 K N 1.006 121.386 120.400 -0.033 0.000 2.130 26 K HA 0.146 4.433 4.320 -0.055 0.000 0.268 26 K C -0.405 176.152 176.600 -0.072 0.000 0.983 26 K CA -0.681 55.573 56.287 -0.054 0.000 0.893 26 K CB 1.213 33.676 32.500 -0.060 0.000 1.066 26 K HN 0.152 8.383 8.250 -0.031 0.000 0.450 27 I N 5.174 125.683 120.570 -0.102 0.000 2.420 27 I HA 0.202 4.407 4.170 -0.186 -0.147 0.282 27 I C -1.217 174.706 176.117 -0.323 0.000 1.019 27 I CA -0.865 60.312 61.300 -0.203 0.000 1.130 27 I CB 2.043 39.934 38.000 -0.181 0.000 1.262 27 I HN 0.674 8.832 8.210 -0.086 0.000 0.454 28 T N 6.666 121.036 114.554 -0.307 0.000 2.756 28 T HA 0.586 5.071 4.350 -0.114 -0.203 0.290 28 T C -0.336 174.213 174.700 -0.251 0.000 0.985 28 T CA -2.650 59.326 62.100 -0.207 0.000 0.955 28 T CB 0.567 69.375 68.868 -0.100 0.000 0.930 28 T HN 0.198 8.280 8.240 -0.262 0.000 0.451 29 F N 6.301 126.324 119.950 0.122 0.000 2.396 29 F HA 0.079 4.679 4.527 0.121 0.000 0.343 29 F C -0.695 175.163 175.800 0.097 0.000 1.104 29 F CA 0.119 58.197 58.000 0.130 0.000 1.161 29 F CB 1.324 40.429 39.000 0.175 0.000 1.146 29 F HN -0.046 8.390 8.300 0.226 0.000 0.522 30 K N 1.431 121.968 120.400 0.229 0.000 2.427 30 K HA 0.456 5.000 4.320 0.150 -0.134 0.252 30 K C -1.447 175.242 176.600 0.148 0.000 0.931 30 K CA -1.628 54.747 56.287 0.148 0.000 0.793 30 K CB 4.101 36.650 32.500 0.082 0.000 1.211 30 K HN 0.867 9.159 8.250 0.232 0.097 0.426 31 N N 5.311 124.105 118.700 0.158 0.000 2.411 31 N HA 0.037 4.951 4.740 0.290 0.000 0.259 31 N C -0.958 174.721 175.510 0.281 0.000 1.103 31 N CA 0.669 53.875 53.050 0.260 0.000 0.954 31 N CB 0.383 38.997 38.487 0.213 0.000 1.085 31 N HN -0.143 8.312 8.380 0.125 0.000 0.485 32 N N 5.303 124.168 118.700 0.275 0.000 2.432 32 N HA 0.017 4.870 4.740 0.188 0.000 0.174 32 N C -0.715 174.950 175.510 0.259 0.000 1.037 32 N CA 0.146 53.322 53.050 0.211 0.000 0.892 32 N CB 1.880 40.426 38.487 0.099 0.000 1.049 32 N HN -0.162 8.358 8.380 0.233 0.000 0.442 33 A N -3.220 119.728 122.820 0.214 0.000 1.652 33 A HA 0.060 4.093 4.320 -0.478 0.000 0.247 33 A C -2.002 175.339 177.584 -0.405 0.000 0.963 33 A CA 0.894 52.815 52.037 -0.194 0.000 0.787 33 A CB 0.364 19.313 19.000 -0.086 0.000 0.749 33 A HN -0.434 7.875 8.150 0.265 0.000 0.327 34 G N 0.297 108.507 108.800 -0.983 0.000 2.507 34 G HA2 -0.198 3.431 3.960 -0.552 0.000 0.205 34 G HA3 -0.198 3.536 3.960 -0.376 0.000 0.205 34 G C -1.915 172.540 174.900 -0.742 0.000 0.996 34 G CA 0.133 44.850 45.100 -0.637 0.000 0.776 34 G HN 0.153 7.136 8.290 -2.178 0.000 0.532 35 F N -1.370 118.439 119.950 -0.235 0.000 2.633 35 F HA -0.012 4.262 4.527 -0.541 -0.071 0.338 35 F C -0.824 174.890 175.800 -0.145 0.000 1.206 35 F CA -3.493 54.353 58.000 -0.256 0.000 1.378 35 F CB -0.983 37.989 39.000 -0.047 0.000 1.116 35 F HN -0.645 6.229 8.300 -2.376 0.000 0.615 36 P HA 0.196 4.874 4.420 0.228 -0.122 0.278 36 P C -1.795 175.512 177.300 0.012 0.000 1.238 36 P CA -0.392 62.775 63.100 0.112 0.000 0.794 36 P CB 1.137 32.892 31.700 0.091 0.000 0.955 37 H N 0.792 120.002 119.070 0.234 0.000 2.693 37 H HA 0.365 5.068 4.556 0.244 0.000 0.348 37 H C -1.503 173.890 175.328 0.108 0.000 1.222 37 H CA -0.852 55.307 56.048 0.186 0.000 1.270 37 H CB 4.900 34.745 29.762 0.138 0.000 1.798 37 H HN -0.264 8.174 8.280 0.263 0.000 0.592 38 N N -2.126 116.709 118.700 0.225 0.000 2.405 38 N HA 0.183 4.912 4.740 -0.020 0.000 0.274 38 N C -2.137 173.354 175.510 -0.031 0.000 1.170 38 N CA 0.277 53.349 53.050 0.037 0.000 0.848 38 N CB 3.455 41.953 38.487 0.019 0.000 1.629 38 N HN -0.128 8.435 8.380 0.304 0.000 0.481 39 I N 2.802 123.269 120.570 -0.171 0.000 2.512 39 I HA 0.465 4.704 4.170 -0.200 -0.188 0.287 39 I C -1.910 174.019 176.117 -0.314 0.000 1.069 39 I CA -0.686 60.461 61.300 -0.255 0.000 1.056 39 I CB 2.577 40.352 38.000 -0.375 0.000 1.229 39 I HN 0.217 8.301 8.210 -0.210 0.000 0.429 40 V N 3.605 123.251 119.914 -0.446 0.000 3.159 40 V HA 0.300 4.360 4.120 -0.101 0.000 0.308 40 V C -2.005 173.864 176.094 -0.375 0.000 1.190 40 V CA -1.420 60.684 62.300 -0.327 0.000 1.037 40 V CB 4.206 35.798 31.823 -0.385 0.000 1.060 40 V HN 0.165 8.001 8.190 -0.590 0.000 0.437 41 F N 1.511 121.416 119.950 -0.076 0.000 2.444 41 F HA 0.383 5.172 4.527 0.181 -0.153 0.342 41 F C -0.520 175.370 175.800 0.150 0.000 1.121 41 F CA -1.087 56.969 58.000 0.094 0.000 0.997 41 F CB 2.758 41.818 39.000 0.099 0.000 1.130 41 F HN 0.276 8.731 8.300 0.258 0.000 0.454 42 D N 2.993 123.609 120.400 0.359 0.000 2.363 42 D HA -0.096 4.717 4.640 0.287 0.000 0.263 42 D C 0.628 177.054 176.300 0.209 0.000 1.258 42 D CA -0.197 53.973 54.000 0.283 0.000 0.907 42 D CB 0.645 41.565 40.800 0.199 0.000 1.107 42 D HN 0.133 8.707 8.370 0.339 0.000 0.495 43 E N 4.922 125.220 120.200 0.164 0.000 2.357 43 E HA -0.131 4.298 4.350 0.131 0.000 0.194 43 E C -0.808 175.838 176.600 0.077 0.000 1.177 43 E CA 0.750 57.220 56.400 0.116 0.000 0.998 43 E CB -0.958 28.794 29.700 0.087 0.000 1.106 43 E HN 0.325 8.781 8.360 0.160 0.000 0.470 44 D N -0.667 119.777 120.400 0.074 0.000 2.454 44 D HA 0.100 4.758 4.640 0.029 0.000 0.214 44 D C -0.249 176.065 176.300 0.024 0.000 1.088 44 D CA 1.006 55.028 54.000 0.037 0.000 0.855 44 D CB 1.113 41.927 40.800 0.022 0.000 1.025 44 D HN -0.599 7.776 8.370 0.098 0.054 0.502 45 E N -1.206 119.018 120.200 0.040 0.000 2.810 45 E HA 0.191 4.536 4.350 -0.009 0.000 0.214 45 E C -1.059 175.545 176.600 0.008 0.000 0.980 45 E CA -0.345 56.063 56.400 0.013 0.000 1.159 45 E CB 2.138 31.843 29.700 0.008 0.000 1.047 45 E HN -0.581 7.824 8.360 0.075 0.000 0.484 46 V N 2.372 122.309 119.914 0.040 0.000 2.539 46 V HA 0.156 4.250 4.120 -0.043 0.000 0.292 46 V C -1.944 174.116 176.094 -0.057 0.000 1.045 46 V CA -3.081 59.229 62.300 0.017 0.000 0.945 46 V CB 1.355 33.260 31.823 0.137 0.000 0.993 46 V HN -0.521 7.704 8.190 0.060 0.000 0.464 47 P HA -0.057 4.298 4.420 -0.109 0.000 0.267 47 P C -0.932 176.347 177.300 -0.036 0.000 1.201 47 P CA -0.365 62.669 63.100 -0.110 0.000 0.775 47 P CB 0.567 32.184 31.700 -0.138 0.000 0.854 48 A N 2.201 125.005 122.820 -0.027 0.000 3.074 48 A HA -0.015 4.304 4.320 -0.003 0.000 0.251 48 A C -0.753 176.829 177.584 -0.003 0.000 1.695 48 A CA 0.497 52.529 52.037 -0.009 0.000 1.343 48 A CB -1.569 17.425 19.000 -0.010 0.000 1.078 48 A HN 0.421 8.549 8.150 -0.037 0.000 0.644 49 G N -1.300 107.503 108.800 0.004 0.000 3.732 49 G HA2 -0.028 3.936 3.960 0.006 0.000 0.165 49 G HA3 -0.028 3.938 3.960 0.010 0.000 0.165 49 G C -1.085 173.825 174.900 0.018 0.000 1.337 49 G CA 0.867 45.973 45.100 0.010 0.000 0.830 49 G HN 0.022 8.229 8.290 0.006 0.086 0.771 50 V N 3.050 122.985 119.914 0.035 0.000 2.299 50 V HA -0.006 4.126 4.120 0.020 0.000 0.255 50 V C -0.614 175.488 176.094 0.013 0.000 1.100 50 V CA -0.761 61.565 62.300 0.042 0.000 0.938 50 V CB -0.814 31.093 31.823 0.141 0.000 1.139 50 V HN -0.521 7.691 8.190 0.036 0.000 0.490 51 N N 5.877 124.572 118.700 -0.008 0.000 2.232 51 N HA -0.218 4.523 4.740 0.001 0.000 0.251 51 N C 0.888 176.370 175.510 -0.047 0.000 1.242 51 N CA 1.057 54.098 53.050 -0.015 0.000 0.837 51 N CB 0.596 39.072 38.487 -0.018 0.000 1.079 51 N HN -0.443 7.933 8.380 -0.007 0.000 0.461 52 A N 1.945 124.753 122.820 -0.020 0.000 2.267 52 A HA 0.008 4.226 4.320 -0.171 0.000 0.213 52 A C 0.434 178.005 177.584 -0.022 0.000 1.192 52 A CA 1.470 53.485 52.037 -0.036 0.000 0.851 52 A CB 0.350 19.409 19.000 0.098 0.000 0.881 52 A HN 0.571 8.726 8.150 0.008 0.000 0.494 53 E N -2.360 117.830 120.200 -0.017 0.000 2.285 53 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 53 E C 0.492 177.073 176.600 -0.032 0.000 0.997 53 E CA 1.806 58.198 56.400 -0.013 0.000 0.845 53 E CB -0.464 29.233 29.700 -0.007 0.000 0.782 53 E HN 0.255 8.555 8.360 -0.015 0.052 0.491 54 K N -4.327 116.042 120.400 -0.052 0.000 2.211 54 K HA -0.068 4.237 4.320 -0.024 0.000 0.201 54 K C 1.505 178.067 176.600 -0.063 0.000 1.052 54 K CA 1.176 57.435 56.287 -0.046 0.000 0.973 54 K CB 0.537 33.008 32.500 -0.047 0.000 0.766 54 K HN -0.210 7.970 8.250 -0.061 0.033 0.466 55 I N -8.096 112.383 120.570 -0.152 0.000 3.728 55 I HA 0.135 4.259 4.170 -0.077 0.000 0.307 55 I C 0.128 176.207 176.117 -0.065 0.000 1.276 55 I CA -0.218 60.959 61.300 -0.206 0.000 1.285 55 I CB -0.106 37.527 38.000 -0.612 0.000 1.038 55 I HN -0.342 7.755 8.210 -0.189 0.000 0.445 56 S N 1.095 116.792 115.700 -0.006 0.000 2.661 56 S HA -0.067 4.556 4.470 0.254 0.000 0.265 56 S C -0.974 173.557 174.600 -0.114 0.000 1.225 56 S CA 1.271 59.514 58.200 0.072 0.000 0.986 56 S CB 1.053 64.289 63.200 0.059 0.000 1.008 56 S HN -0.741 7.490 8.310 -0.049 0.049 0.565 57 Q N -0.634 119.054 119.800 -0.185 0.000 3.300 57 Q HA 0.410 4.579 4.340 -0.285 0.000 0.271 57 Q C -1.732 174.097 176.000 -0.285 0.000 0.926 57 Q CA -1.825 53.806 55.803 -0.287 0.000 0.788 57 Q CB 0.448 28.950 28.738 -0.393 0.000 1.385 57 Q HN 0.161 8.335 8.270 -0.160 0.000 0.424 58 P HA -0.137 4.078 4.420 -0.342 0.000 0.236 58 P C -0.797 176.255 177.300 -0.413 0.000 1.172 58 P CA 0.577 63.500 63.100 -0.295 0.000 0.759 58 P CB 0.154 31.754 31.700 -0.167 0.000 0.843 59 E N -1.748 118.261 120.200 -0.319 0.000 2.055 59 E HA 0.111 4.336 4.350 -0.207 0.000 0.274 59 E C -0.415 176.046 176.600 -0.233 0.000 0.949 59 E CA -0.952 55.308 56.400 -0.234 0.000 0.775 59 E CB 0.755 30.398 29.700 -0.095 0.000 1.097 59 E HN -0.197 7.897 8.360 -0.268 0.105 0.404 60 Y N 3.476 123.760 120.300 -0.027 0.000 2.452 60 Y HA -0.297 4.243 4.550 -0.018 0.000 0.355 60 Y C 0.612 176.513 175.900 0.001 0.000 1.266 60 Y CA 1.659 59.751 58.100 -0.015 0.000 1.514 60 Y CB 0.569 39.021 38.460 -0.012 0.000 1.363 60 Y HN 0.039 8.115 8.280 -0.341 0.000 0.677 61 L N -3.836 117.503 121.223 0.193 0.000 2.526 61 L HA 0.453 4.853 4.340 0.101 0.000 0.263 61 L C -1.808 175.133 176.870 0.118 0.000 0.943 61 L CA 0.134 55.046 54.840 0.120 0.000 0.859 61 L CB 2.794 44.909 42.059 0.093 0.000 1.313 61 L HN -0.116 8.258 8.230 0.239 0.000 0.406 62 N N -0.631 118.110 118.700 0.068 0.000 2.497 62 N HA 0.077 4.897 4.740 0.132 0.000 0.284 62 N C -0.485 174.981 175.510 -0.074 0.000 1.459 62 N CA -0.706 52.379 53.050 0.057 0.000 0.899 62 N CB 0.452 38.980 38.487 0.068 0.000 1.316 62 N HN 0.282 8.693 8.380 0.052 0.000 0.500 63 G N -0.998 107.719 108.800 -0.139 0.000 2.322 63 G HA2 0.115 3.964 3.960 -0.185 0.000 0.309 63 G HA3 0.115 4.183 3.960 -0.131 -0.186 0.309 63 G C -1.128 173.482 174.900 -0.483 0.000 1.121 63 G CA -1.276 43.693 45.100 -0.219 0.000 0.886 63 G HN -0.401 7.787 8.290 -0.072 0.058 0.447 64 A N 4.011 126.492 122.820 -0.564 0.000 2.444 64 A HA -0.074 3.363 4.320 -1.471 0.000 0.273 64 A C 0.036 177.433 177.584 -0.313 0.000 1.136 64 A CA 0.592 52.192 52.037 -0.728 0.000 0.799 64 A CB -0.502 18.262 19.000 -0.393 0.000 1.081 64 A HN 0.506 8.433 8.150 -0.373 0.000 0.509 65 G N 3.897 112.557 108.800 -0.234 0.000 2.217 65 G HA2 -0.414 3.537 3.960 -0.015 0.000 0.246 65 G HA3 -0.414 3.511 3.960 -0.058 0.000 0.246 65 G C -0.159 174.715 174.900 -0.043 0.000 0.990 65 G CA -0.385 44.673 45.100 -0.070 0.000 0.627 65 G HN 0.514 8.619 8.290 -0.309 0.000 0.522 66 E N 0.981 121.136 120.200 -0.076 0.000 2.459 66 E HA -0.034 4.315 4.350 -0.002 0.000 0.264 66 E C -1.153 175.482 176.600 0.059 0.000 1.055 66 E CA 1.064 57.459 56.400 -0.008 0.000 0.957 66 E CB 0.689 30.380 29.700 -0.015 0.000 0.952 66 E HN -0.578 7.481 8.360 -0.163 0.203 0.448 67 T N -0.786 113.824 114.554 0.092 0.000 2.843 67 T HA 0.566 5.149 4.350 0.193 -0.118 0.302 67 T C -1.683 173.150 174.700 0.221 0.000 1.232 67 T CA -1.597 60.594 62.100 0.152 0.000 1.009 67 T CB 2.787 71.709 68.868 0.091 0.000 1.254 67 T HN -0.089 8.196 8.240 0.075 0.000 0.504 68 Y N 0.524 120.912 120.300 0.147 0.000 2.669 68 Y HA 0.313 4.919 4.550 0.093 0.000 0.335 68 Y C -2.168 173.827 175.900 0.157 0.000 1.116 68 Y CA -1.061 57.128 58.100 0.150 0.000 1.081 68 Y CB 4.140 42.712 38.460 0.186 0.000 1.297 68 Y HN 0.074 8.575 8.280 0.367 0.000 0.484 69 E N -0.847 119.117 120.200 -0.394 0.000 2.343 69 E HA 0.614 5.128 4.350 -0.000 -0.164 0.270 69 E C -1.836 174.796 176.600 0.053 0.000 0.895 69 E CA -1.787 54.535 56.400 -0.129 0.000 0.767 69 E CB 3.560 33.113 29.700 -0.245 0.000 1.248 69 E HN -0.017 7.281 8.360 -1.769 0.000 0.440 70 V N 0.692 120.652 119.914 0.075 0.000 2.924 70 V HA 0.152 4.326 4.120 0.090 0.000 0.300 70 V C -2.168 173.915 176.094 -0.018 0.000 1.227 70 V CA -0.538 61.821 62.300 0.098 0.000 0.954 70 V CB 4.667 36.644 31.823 0.256 0.000 1.055 70 V HN 0.071 8.259 8.190 -0.004 0.000 0.429 71 T N 8.402 122.925 114.554 -0.052 0.000 3.009 71 T HA 0.383 4.806 4.350 -0.072 -0.117 0.346 71 T C -0.978 173.654 174.700 -0.112 0.000 1.092 71 T CA -0.822 61.233 62.100 -0.075 0.000 1.080 71 T CB 0.038 68.871 68.868 -0.058 0.000 1.037 71 T HN 0.089 8.301 8.240 -0.047 0.000 0.487 72 L N 4.953 126.076 121.223 -0.167 0.000 2.466 72 L HA 0.281 4.478 4.340 -0.237 0.000 0.257 72 L C 0.003 176.803 176.870 -0.115 0.000 1.189 72 L CA 0.107 54.804 54.840 -0.238 0.000 0.813 72 L CB 0.770 42.532 42.059 -0.495 0.000 1.118 72 L HN 0.078 8.212 8.230 -0.160 0.000 0.471 73 T N -3.004 111.511 114.554 -0.064 0.000 3.948 73 T HA 0.166 4.516 4.350 -0.001 0.000 0.303 73 T C -0.905 173.826 174.700 0.053 0.000 0.942 73 T CA -0.315 61.784 62.100 -0.002 0.000 1.028 73 T CB 0.287 69.148 68.868 -0.011 0.000 1.154 73 T HN 0.300 8.497 8.240 -0.072 0.000 0.471 74 E N 2.540 122.817 120.200 0.129 0.000 2.373 74 E HA 0.206 4.614 4.350 0.096 0.000 0.251 74 E C -1.460 175.255 176.600 0.191 0.000 0.923 74 E CA -1.351 55.148 56.400 0.165 0.000 0.798 74 E CB 2.553 32.379 29.700 0.211 0.000 1.303 74 E HN -0.342 8.104 8.360 0.143 0.000 0.412 75 K N 1.891 122.355 120.400 0.106 0.000 2.366 75 K HA -0.350 4.085 4.320 0.111 -0.048 0.272 75 K C -0.583 176.050 176.600 0.054 0.000 1.151 75 K CA 0.489 56.828 56.287 0.086 0.000 1.173 75 K CB -0.836 31.693 32.500 0.048 0.000 0.853 75 K HN 0.489 8.785 8.250 0.077 0.000 0.473 76 G N 4.226 113.064 108.800 0.065 0.000 2.485 76 G HA2 0.033 3.964 3.960 -0.050 0.000 0.182 76 G HA3 0.033 3.890 3.960 -0.172 0.000 0.182 76 G C -2.688 172.163 174.900 -0.081 0.000 1.172 76 G CA 0.632 45.691 45.100 -0.068 0.000 0.996 76 G HN -0.220 8.158 8.290 0.147 0.000 0.496 77 T N 0.250 114.618 114.554 -0.310 0.000 2.952 77 T HA 0.907 5.536 4.350 0.105 -0.215 0.305 77 T C -1.271 173.218 174.700 -0.352 0.000 1.064 77 T CA -1.205 60.804 62.100 -0.151 0.000 1.008 77 T CB 3.150 71.978 68.868 -0.066 0.000 1.078 77 T HN -0.163 7.810 8.240 -0.445 0.000 0.459 78 Y N 2.285 122.696 120.300 0.185 0.000 2.361 78 Y HA 0.239 4.951 4.550 0.270 0.000 0.337 78 Y C -1.040 175.109 175.900 0.416 0.000 0.965 78 Y CA -1.474 56.834 58.100 0.346 0.000 1.091 78 Y CB 2.879 41.618 38.460 0.466 0.000 1.182 78 Y HN 0.013 8.626 8.280 0.554 0.000 0.450 79 K N 3.728 124.367 120.400 0.397 0.000 2.234 79 K HA 0.452 4.793 4.320 -0.182 -0.129 0.277 79 K C -1.017 175.615 176.600 0.052 0.000 1.038 79 K CA -0.752 55.579 56.287 0.074 0.000 0.888 79 K CB 0.829 33.330 32.500 0.001 0.000 1.091 79 K HN 0.542 9.012 8.250 0.367 0.000 0.467 80 F N 1.302 121.047 119.950 -0.341 0.000 2.631 80 F HA 1.133 5.463 4.527 -0.559 -0.138 0.328 80 F C -2.125 173.468 175.800 -0.346 0.000 1.067 80 F CA -3.146 54.453 58.000 -0.668 0.000 0.969 80 F CB 3.264 41.394 39.000 -1.450 0.000 1.332 80 F HN 0.578 7.942 8.300 -1.378 0.109 0.490 81 Y N -6.599 113.485 120.300 -0.361 0.000 2.925 81 Y HA 0.431 4.639 4.550 -0.569 0.000 0.349 81 Y C -2.814 173.137 175.900 0.086 0.000 1.342 81 Y CA -1.718 56.231 58.100 -0.251 0.000 1.093 81 Y CB 0.997 39.357 38.460 -0.166 0.000 1.571 81 Y HN 0.154 8.054 8.280 -0.633 0.000 0.438 82 C N 0.959 120.507 119.300 0.413 0.000 2.281 82 C HA 0.516 5.220 4.460 0.099 -0.184 0.325 82 C C 0.218 175.382 174.990 0.290 0.000 1.282 82 C CA -0.652 58.538 59.018 0.287 0.000 1.640 82 C CB 0.174 28.165 27.740 0.418 0.000 2.288 82 C HN -0.105 8.499 8.230 0.623 0.000 0.507 83 E N 5.841 126.119 120.200 0.129 0.000 2.072 83 E HA -0.042 4.521 4.350 0.356 0.000 0.191 83 E C 0.020 176.692 176.600 0.120 0.000 0.985 83 E CA 4.036 60.553 56.400 0.194 0.000 0.801 83 E CB -0.890 28.880 29.700 0.117 0.000 0.750 83 E HN 0.390 8.748 8.360 -0.004 0.000 0.452 84 P HA -0.065 4.321 4.420 -0.056 0.000 0.216 84 P C 0.681 177.888 177.300 -0.155 0.000 1.153 84 P CA 1.849 64.872 63.100 -0.128 0.000 0.844 84 P CB -0.167 31.346 31.700 -0.311 0.000 0.787 85 H N -2.564 116.583 119.070 0.128 0.000 2.567 85 H HA 0.195 4.793 4.556 0.072 0.000 0.294 85 H C -0.026 175.378 175.328 0.127 0.000 1.050 85 H CA -1.178 54.936 56.048 0.109 0.000 1.168 85 H CB -0.918 28.917 29.762 0.121 0.000 1.422 85 H HN -0.074 8.173 8.280 -0.056 0.000 0.562 86 A N -0.612 122.333 122.820 0.208 0.000 2.172 86 A HA -0.047 4.395 4.320 0.203 0.000 0.216 86 A C 0.697 178.345 177.584 0.106 0.000 1.154 86 A CA 1.491 53.631 52.037 0.172 0.000 0.701 86 A CB -0.228 18.865 19.000 0.155 0.000 0.789 86 A HN -0.712 7.338 8.150 0.164 0.198 0.465 87 G N -3.019 105.843 108.800 0.102 0.000 2.484 87 G HA2 -0.228 3.761 3.960 0.048 0.000 0.218 87 G HA3 -0.228 3.770 3.960 0.063 0.000 0.218 87 G C 0.162 175.101 174.900 0.066 0.000 1.130 87 G CA 0.756 45.896 45.100 0.068 0.000 0.784 87 G HN -0.113 8.191 8.290 0.120 0.058 0.543 88 A N 0.002 122.877 122.820 0.091 0.000 1.956 88 A HA 0.172 4.521 4.320 0.048 0.000 0.212 88 A C 0.067 177.690 177.584 0.064 0.000 1.188 88 A CA 0.289 52.367 52.037 0.068 0.000 0.675 88 A CB 1.281 20.322 19.000 0.068 0.000 0.845 88 A HN -0.466 7.615 8.150 0.129 0.146 0.455 89 G N -3.142 105.712 108.800 0.089 0.000 2.157 89 G HA2 -0.257 3.737 3.960 0.057 0.000 0.114 89 G HA3 -0.257 3.737 3.960 0.056 0.000 0.114 89 G C -1.387 173.593 174.900 0.132 0.000 1.041 89 G CA -0.520 44.627 45.100 0.078 0.000 0.714 89 G HN -0.663 7.698 8.290 0.119 0.000 0.492 90 M N 2.973 122.696 119.600 0.206 0.000 2.266 90 M HA -0.057 4.633 4.480 0.350 0.000 0.340 90 M C -1.732 174.846 176.300 0.465 0.000 1.486 90 M CA 1.027 56.546 55.300 0.365 0.000 1.209 90 M CB -0.304 32.505 32.600 0.347 0.000 1.714 90 M HN -0.766 7.643 8.290 0.199 0.000 0.459 91 K N 2.099 122.693 120.400 0.323 0.000 2.409 91 K HA 0.456 4.729 4.320 -0.079 0.000 0.252 91 K C -1.595 174.579 176.600 -0.710 0.000 1.036 91 K CA -2.276 53.931 56.287 -0.134 0.000 0.871 91 K CB 3.806 36.221 32.500 -0.142 0.000 1.374 91 K HN -0.406 8.062 8.250 0.363 0.000 0.459 92 G N -3.067 105.105 108.800 -1.046 0.000 2.733 92 G HA2 0.406 4.023 3.960 -0.840 0.000 0.297 92 G HA3 0.406 3.218 3.960 -1.912 0.000 0.297 92 G C -2.869 170.819 174.900 -2.020 0.000 1.422 92 G CA -0.306 43.885 45.100 -1.516 0.000 0.942 92 G HN 0.392 8.124 8.290 -0.839 0.054 0.510 93 E N 1.325 120.741 120.200 -1.306 0.000 2.352 93 E HA 0.909 5.023 4.350 -0.725 -0.200 0.280 93 E C -2.562 173.979 176.600 -0.098 0.000 0.930 93 E CA -1.172 54.846 56.400 -0.637 0.000 0.765 93 E CB 5.021 34.523 29.700 -0.329 0.000 1.219 93 E HN -0.104 7.856 8.360 -0.667 0.000 0.434 94 V N 5.100 125.146 119.914 0.221 0.000 2.623 94 V HA 0.683 4.709 4.120 -0.508 -0.210 0.304 94 V C -2.156 174.002 176.094 0.107 0.000 1.054 94 V CA -2.998 59.259 62.300 -0.072 0.000 0.882 94 V CB 3.816 35.603 31.823 -0.060 0.000 1.002 94 V HN 0.075 8.541 8.190 0.459 0.000 0.424 95 T N 11.956 126.513 114.554 0.004 0.000 2.910 95 T HA 0.430 5.063 4.350 0.136 -0.201 0.323 95 T C -0.282 174.480 174.700 0.103 0.000 1.091 95 T CA -0.637 61.513 62.100 0.083 0.000 0.960 95 T CB -0.016 68.875 68.868 0.039 0.000 1.024 95 T HN 0.008 8.072 8.240 -0.115 0.107 0.509 96 V N 8.661 128.684 119.914 0.182 0.000 2.834 96 V HA 0.337 4.719 4.120 0.098 -0.203 0.301 96 V C -0.174 175.982 176.094 0.103 0.000 1.066 96 V CA -0.201 62.184 62.300 0.140 0.000 1.052 96 V CB 0.706 32.642 31.823 0.190 0.000 1.021 96 V HN -0.181 8.191 8.190 0.304 0.000 0.480 97 N N 0.000 118.745 118.700 0.075 0.000 1.763 97 N HA 0.000 4.772 4.740 0.054 0.000 0.220 97 N CA 0.000 53.083 53.050 0.056 0.000 0.885 97 N CB 0.000 38.516 38.487 0.048 0.000 1.341 97 N HN 0.000 8.422 8.380 0.070 0.000 0.667