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 1ozo_15_A DATA FIRST_RESID 1 DATA SEQUENCE MTELEAAMGM IIDVFSRYSG SEGSTQTLTK GELKVLMEKE LPGFLQSGKD DATA SEQUENCE KDAVDKLLKD LDANGDAQVD FSEFIVFVAA ITSASHKYFE KTGLK 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 4.488 4.480 0.014 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 T N -0.375 114.185 114.554 0.009 0.000 2.681 2 T HA 0.176 4.530 4.350 0.006 0.000 0.296 2 T C -0.505 174.200 174.700 0.007 0.000 1.157 2 T CA -1.385 60.719 62.100 0.006 0.000 1.025 2 T CB 2.715 71.586 68.868 0.005 0.000 1.441 2 T HN -0.152 8.095 8.240 0.010 0.000 0.504 3 E N -0.276 119.928 120.200 0.006 0.000 2.209 3 E HA -0.242 4.113 4.350 0.008 0.000 0.196 3 E C 1.227 177.831 176.600 0.007 0.000 0.993 3 E CA 3.100 59.504 56.400 0.006 0.000 0.819 3 E CB -0.135 29.568 29.700 0.004 0.000 0.745 3 E HN 0.469 8.832 8.360 0.004 0.000 0.477 4 L N -2.817 118.410 121.223 0.006 0.000 2.286 4 L HA 0.117 4.460 4.340 0.004 0.000 0.203 4 L C 2.330 179.204 176.870 0.007 0.000 1.068 4 L CA 1.723 56.566 54.840 0.004 0.000 0.811 4 L CB -0.450 41.609 42.059 -0.000 0.000 0.989 4 L HN -0.663 7.532 8.230 0.005 0.038 0.467 5 E N 0.103 120.308 120.200 0.009 0.000 2.338 5 E HA -0.283 4.076 4.350 0.015 0.000 0.197 5 E C 2.495 179.107 176.600 0.020 0.000 1.007 5 E CA 3.008 59.417 56.400 0.015 0.000 0.849 5 E CB -0.317 29.391 29.700 0.014 0.000 0.774 5 E HN -0.004 8.360 8.360 0.007 0.000 0.506 6 A N -0.806 122.024 122.820 0.018 0.000 1.975 6 A HA -0.026 4.308 4.320 0.024 0.000 0.215 6 A C 1.058 178.657 177.584 0.025 0.000 1.170 6 A CA 2.224 54.274 52.037 0.021 0.000 0.656 6 A CB -0.466 18.544 19.000 0.016 0.000 0.821 6 A HN 0.342 8.366 8.150 0.014 0.135 0.449 7 A N -0.240 122.592 122.820 0.020 0.000 1.908 7 A HA -0.338 3.997 4.320 0.025 0.000 0.218 7 A C 2.174 179.777 177.584 0.030 0.000 1.181 7 A CA 3.005 55.056 52.037 0.022 0.000 0.627 7 A CB -0.729 18.279 19.000 0.013 0.000 0.818 7 A HN -0.051 7.930 8.150 0.015 0.179 0.445 8 M N -3.607 116.009 119.600 0.027 0.000 2.159 8 M HA -0.381 4.122 4.480 0.039 0.000 0.263 8 M C 2.098 178.435 176.300 0.062 0.000 1.063 8 M CA 3.344 58.667 55.300 0.039 0.000 1.110 8 M CB -0.130 32.488 32.600 0.029 0.000 1.374 8 M HN 0.321 8.513 8.290 0.020 0.110 0.411 9 G N -0.812 108.019 108.800 0.051 0.000 2.503 9 G HA2 -0.390 3.603 3.960 0.055 0.000 0.221 9 G HA3 -0.390 3.628 3.960 0.040 -0.035 0.221 9 G C 1.220 176.161 174.900 0.068 0.000 1.131 9 G CA 2.405 47.537 45.100 0.053 0.000 0.756 9 G HN 0.357 8.473 8.290 0.038 0.197 0.572 10 M N 0.771 120.411 119.600 0.066 0.000 2.476 10 M HA -0.169 4.355 4.480 0.073 0.000 0.262 10 M C 1.442 177.814 176.300 0.119 0.000 1.079 10 M CA 3.243 58.589 55.300 0.077 0.000 1.104 10 M CB 0.006 32.641 32.600 0.058 0.000 1.409 10 M HN -0.060 8.148 8.290 0.053 0.114 0.467 11 I N -4.405 116.250 120.570 0.141 0.000 4.139 11 I HA 0.212 4.541 4.170 0.265 0.000 0.320 11 I C 0.855 177.181 176.117 0.348 0.000 1.290 11 I CA 1.570 63.003 61.300 0.221 0.000 1.253 11 I CB 1.013 39.090 38.000 0.129 0.000 1.122 11 I HN -0.099 8.002 8.210 0.110 0.175 0.421 12 I N 2.539 123.262 120.570 0.256 0.000 2.286 12 I HA -0.442 3.951 4.170 0.373 0.000 0.248 12 I C 1.778 178.042 176.117 0.245 0.000 1.115 12 I CA 3.154 64.612 61.300 0.264 0.000 1.392 12 I CB -1.729 36.353 38.000 0.138 0.000 1.065 12 I HN 0.749 8.955 8.210 0.173 0.108 0.418 13 D N 0.575 121.080 120.400 0.176 0.000 2.084 13 D HA -0.245 4.462 4.640 0.110 0.000 0.194 13 D C 2.250 178.657 176.300 0.179 0.000 0.990 13 D CA 3.802 57.885 54.000 0.138 0.000 0.826 13 D CB 0.022 40.877 40.800 0.091 0.000 0.971 13 D HN 0.027 8.344 8.370 0.144 0.139 0.453 14 V N -0.634 119.417 119.914 0.229 0.000 2.250 14 V HA -0.601 3.610 4.120 0.150 0.000 0.250 14 V C 1.561 177.856 176.094 0.336 0.000 1.060 14 V CA 4.395 66.847 62.300 0.252 0.000 1.030 14 V CB -0.099 31.908 31.823 0.306 0.000 0.643 14 V HN -0.310 7.886 8.190 0.214 0.122 0.445 15 F N 0.202 120.336 119.950 0.306 0.000 2.126 15 F HA -0.472 4.081 4.527 0.042 0.000 0.299 15 F C 1.620 177.431 175.800 0.017 0.000 1.096 15 F CA 4.115 62.194 58.000 0.132 0.000 1.255 15 F CB 0.005 39.120 39.000 0.191 0.000 0.997 15 F HN -0.316 8.378 8.300 0.656 0.000 0.479 16 S N -0.342 115.465 115.700 0.178 0.000 2.507 16 S HA -0.223 4.260 4.470 0.021 0.000 0.235 16 S C 1.357 175.950 174.600 -0.011 0.000 0.988 16 S CA 3.243 61.475 58.200 0.052 0.000 0.944 16 S CB -0.329 62.910 63.200 0.065 0.000 0.762 16 S HN 0.325 8.615 8.310 0.283 0.190 0.526 17 R N 0.176 120.685 120.500 0.015 0.000 2.090 17 R HA -0.165 4.169 4.340 -0.009 0.000 0.219 17 R C 1.438 177.729 176.300 -0.014 0.000 1.100 17 R CA 2.104 58.207 56.100 0.006 0.000 0.991 17 R CB 0.553 30.872 30.300 0.033 0.000 0.893 17 R HN 0.011 8.179 8.270 0.075 0.147 0.443 18 Y N -3.618 116.519 120.300 -0.271 0.000 2.509 18 Y HA -0.043 4.370 4.550 -0.229 0.000 0.270 18 Y C 0.743 176.373 175.900 -0.450 0.000 1.103 18 Y CA 1.062 58.965 58.100 -0.329 0.000 1.278 18 Y CB 1.469 39.731 38.460 -0.330 0.000 1.087 18 Y HN -0.121 8.222 8.280 0.106 0.000 0.542 19 S N -0.804 114.367 115.700 -0.881 0.000 2.470 19 S HA -0.072 4.026 4.470 -0.620 0.000 0.225 19 S C 1.455 175.850 174.600 -0.342 0.000 1.006 19 S CA 1.659 59.416 58.200 -0.738 0.000 0.934 19 S CB 1.781 64.332 63.200 -1.081 0.000 0.778 19 S HN -0.028 7.607 8.310 -0.937 0.113 0.517 20 G N 1.986 110.642 108.800 -0.240 0.000 2.212 20 G HA2 -0.252 3.827 3.960 -0.084 0.000 0.266 20 G HA3 -0.252 3.645 3.960 -0.105 0.000 0.266 20 G C -0.403 174.448 174.900 -0.082 0.000 0.978 20 G CA 0.826 45.855 45.100 -0.118 0.000 0.632 20 G HN -0.227 7.866 8.290 -0.274 0.033 0.537 21 S N -2.271 113.378 115.700 -0.085 0.000 1.249 21 S HA -0.179 4.278 4.470 -0.022 0.000 0.254 21 S C -1.830 172.750 174.600 -0.033 0.000 0.548 21 S CA 1.723 59.898 58.200 -0.042 0.000 0.923 21 S CB -0.084 63.096 63.200 -0.033 0.000 0.710 21 S HN -0.350 7.775 8.310 -0.142 0.099 0.489 22 E N 1.062 121.233 120.200 -0.049 0.000 2.340 22 E HA 0.155 4.468 4.350 -0.062 0.000 0.273 22 E C -0.969 175.583 176.600 -0.080 0.000 0.891 22 E CA -1.494 54.873 56.400 -0.054 0.000 0.757 22 E CB 2.772 32.459 29.700 -0.022 0.000 1.231 22 E HN -0.306 8.021 8.360 -0.055 0.000 0.439 23 G N 1.032 109.771 108.800 -0.103 0.000 2.535 23 G HA2 0.216 4.131 3.960 -0.074 0.000 0.200 23 G HA3 0.216 4.251 3.960 -0.121 -0.148 0.200 23 G C 0.020 174.879 174.900 -0.068 0.000 1.388 23 G CA 0.503 45.547 45.100 -0.093 0.000 0.720 23 G HN 0.342 8.559 8.290 -0.122 0.000 0.598 24 S N 1.388 117.043 115.700 -0.076 0.000 2.440 24 S HA -0.163 4.282 4.470 -0.042 0.000 0.238 24 S C -0.671 173.911 174.600 -0.030 0.000 1.010 24 S CA 1.971 60.142 58.200 -0.049 0.000 0.972 24 S CB 0.464 63.633 63.200 -0.053 0.000 0.774 24 S HN 0.105 8.848 8.310 -0.108 -0.497 0.501 25 T N -7.793 106.745 114.554 -0.026 0.000 0.556 25 T HA -0.300 4.199 4.350 -0.001 -0.149 0.772 25 T C -1.329 173.379 174.700 0.013 0.000 0.992 25 T CA -0.240 61.858 62.100 -0.003 0.000 4.069 25 T CB -0.540 68.332 68.868 0.005 0.000 2.298 25 T HN -0.647 7.565 8.240 -0.042 0.002 0.397 26 Q N 6.203 126.032 119.800 0.048 0.000 2.426 26 Q HA -0.199 4.167 4.340 0.044 0.000 0.253 26 Q C -0.794 175.325 176.000 0.199 0.000 1.313 26 Q CA 0.983 56.856 55.803 0.118 0.000 0.902 26 Q CB -1.470 27.375 28.738 0.178 0.000 1.563 26 Q HN 0.438 9.216 8.270 0.044 -0.481 0.517 27 T N -3.715 110.910 114.554 0.119 0.000 2.733 27 T HA 0.212 4.801 4.350 0.231 -0.100 0.312 27 T C -1.659 172.997 174.700 -0.074 0.000 1.590 27 T CA -2.050 60.111 62.100 0.102 0.000 1.005 27 T CB 2.713 71.608 68.868 0.045 0.000 1.528 27 T HN -0.432 7.787 8.240 -0.002 0.019 0.496 28 L N -0.609 120.557 121.223 -0.095 0.000 2.356 28 L HA 0.347 4.797 4.340 -0.198 -0.228 0.277 28 L C 0.183 177.015 176.870 -0.064 0.000 0.996 28 L CA -2.091 52.649 54.840 -0.166 0.000 0.822 28 L CB 0.856 42.753 42.059 -0.270 0.000 1.256 28 L HN -0.074 8.159 8.230 -0.002 -0.005 0.413 29 T N 3.210 117.732 114.554 -0.054 0.000 2.860 29 T HA 0.022 4.361 4.350 -0.017 0.000 0.299 29 T C 1.252 175.945 174.700 -0.012 0.000 1.045 29 T CA -0.175 61.909 62.100 -0.026 0.000 1.071 29 T CB 1.747 70.602 68.868 -0.023 0.000 0.985 29 T HN -0.051 8.435 8.240 -0.074 -0.289 0.537 30 K N 6.814 127.214 120.400 0.000 0.000 2.160 30 K HA -0.332 4.001 4.320 0.021 0.000 0.206 30 K C 1.638 178.247 176.600 0.016 0.000 1.047 30 K CA 3.518 59.813 56.287 0.012 0.000 0.930 30 K CB -0.079 32.427 32.500 0.010 0.000 0.720 30 K HN 0.818 9.066 8.250 -0.003 0.000 0.450 31 G N -4.607 104.197 108.800 0.007 0.000 2.662 31 G HA2 0.063 4.030 3.960 0.012 0.000 0.212 31 G HA3 0.063 4.024 3.960 0.002 0.000 0.212 31 G C 0.330 175.232 174.900 0.004 0.000 1.141 31 G CA 0.430 45.534 45.100 0.006 0.000 0.797 31 G HN -0.404 7.854 8.290 -0.000 0.031 0.531 32 E N 1.983 122.179 120.200 -0.006 0.000 2.072 32 E HA -0.158 4.184 4.350 -0.015 0.000 0.190 32 E C 2.067 178.689 176.600 0.036 0.000 0.982 32 E CA 1.685 58.077 56.400 -0.015 0.000 0.803 32 E CB 0.071 29.734 29.700 -0.062 0.000 0.755 32 E HN -0.631 7.609 8.360 -0.011 0.114 0.453 33 L N -0.541 120.720 121.223 0.064 0.000 1.990 33 L HA -0.339 4.256 4.340 0.425 0.000 0.213 33 L C 1.574 178.508 176.870 0.107 0.000 1.072 33 L CA 3.057 58.013 54.840 0.193 0.000 0.755 33 L CB 0.112 42.253 42.059 0.136 0.000 0.889 33 L HN 0.176 8.418 8.230 0.021 0.000 0.432 34 K N -2.476 117.952 120.400 0.047 0.000 2.209 34 K HA -0.269 4.058 4.320 0.012 0.000 0.204 34 K C 2.348 178.945 176.600 -0.005 0.000 1.048 34 K CA 2.742 59.039 56.287 0.018 0.000 0.940 34 K CB -0.635 31.879 32.500 0.024 0.000 0.729 34 K HN -0.516 7.761 8.250 0.046 0.000 0.451 35 V N -1.860 118.053 119.914 -0.002 0.000 2.594 35 V HA -0.206 4.098 4.120 -0.008 -0.189 0.253 35 V C 0.834 176.903 176.094 -0.042 0.000 1.069 35 V CA 2.178 64.470 62.300 -0.013 0.000 1.082 35 V CB -1.047 30.774 31.823 -0.004 0.000 0.680 35 V HN -0.627 7.544 8.190 0.016 0.028 0.469 36 L N -0.394 120.771 121.223 -0.095 0.000 2.109 36 L HA -0.154 4.101 4.340 -0.142 0.000 0.207 36 L C 1.016 177.800 176.870 -0.143 0.000 1.086 36 L CA 3.201 57.927 54.840 -0.190 0.000 0.760 36 L CB -0.113 41.636 42.059 -0.516 0.000 0.910 36 L HN -0.757 7.393 8.230 -0.080 0.032 0.437 37 M N -3.230 116.306 119.600 -0.107 0.000 2.492 37 M HA -0.328 4.178 4.480 -0.067 -0.065 0.262 37 M C 1.978 178.289 176.300 0.018 0.000 1.090 37 M CA 2.918 58.190 55.300 -0.047 0.000 1.110 37 M CB -0.437 32.148 32.600 -0.025 0.000 1.407 37 M HN -0.398 7.708 8.290 -0.097 0.125 0.470 38 E N -1.351 118.854 120.200 0.009 0.000 2.160 38 E HA -0.304 4.067 4.350 0.036 0.000 0.195 38 E C 1.580 178.192 176.600 0.019 0.000 0.991 38 E CA 2.501 58.913 56.400 0.021 0.000 0.810 38 E CB -0.282 29.424 29.700 0.010 0.000 0.742 38 E HN -0.373 7.956 8.360 -0.009 0.026 0.466 39 K N -2.578 117.822 120.400 0.001 0.000 2.172 39 K HA 0.038 4.365 4.320 0.010 0.000 0.203 39 K C 1.644 178.250 176.600 0.010 0.000 1.040 39 K CA 1.346 57.633 56.287 0.000 0.000 0.974 39 K CB 0.844 33.334 32.500 -0.017 0.000 0.857 39 K HN -0.356 7.709 8.250 -0.020 0.174 0.464 40 E N -3.233 116.963 120.200 -0.007 0.000 2.431 40 E HA 0.080 4.447 4.350 0.028 0.000 0.200 40 E C -0.016 176.614 176.600 0.050 0.000 0.995 40 E CA 0.316 56.721 56.400 0.010 0.000 0.915 40 E CB 1.296 30.978 29.700 -0.030 0.000 0.930 40 E HN 0.140 8.368 8.360 -0.042 0.106 0.496 41 L N -0.614 120.648 121.223 0.065 0.000 3.059 41 L HA 0.415 4.883 4.340 0.213 0.000 0.298 41 L C -2.840 174.188 176.870 0.263 0.000 1.304 41 L CA -2.064 52.879 54.840 0.172 0.000 0.855 41 L CB 0.928 43.027 42.059 0.066 0.000 1.266 41 L HN -0.970 7.281 8.230 0.035 0.000 0.572 42 P HA -0.132 4.363 4.420 0.125 0.000 0.268 42 P C 0.431 177.802 177.300 0.118 0.000 1.208 42 P CA 0.788 63.965 63.100 0.128 0.000 0.777 42 P CB 0.565 32.309 31.700 0.074 0.000 0.875 43 G N -0.511 108.313 108.800 0.041 0.000 2.317 43 G HA2 -0.320 3.709 3.960 -0.078 0.000 0.227 43 G HA3 -0.320 3.542 3.960 -0.162 0.000 0.227 43 G C 1.697 176.479 174.900 -0.197 0.000 1.042 43 G CA 0.219 45.262 45.100 -0.095 0.000 0.623 43 G HN 0.081 8.401 8.290 0.050 0.000 0.509 44 F N 1.496 121.466 119.950 0.033 0.000 2.699 44 F HA -0.075 4.475 4.527 0.037 0.000 0.298 44 F C 0.837 176.653 175.800 0.028 0.000 1.154 44 F CA 1.415 59.437 58.000 0.036 0.000 1.457 44 F CB -0.067 38.961 39.000 0.047 0.000 1.106 44 F HN -0.794 7.608 8.300 0.300 0.078 0.585 45 L N -3.249 118.063 121.223 0.148 0.000 2.591 45 L HA -0.018 4.445 4.340 0.102 -0.061 0.228 45 L C 1.027 177.929 176.870 0.052 0.000 1.133 45 L CA 0.947 55.843 54.840 0.094 0.000 0.880 45 L CB -1.421 40.684 42.059 0.078 0.000 1.033 45 L HN -0.176 8.139 8.230 0.131 -0.006 0.450 46 Q N -2.257 117.563 119.800 0.032 0.000 2.364 46 Q HA -0.211 4.137 4.340 0.014 0.000 0.207 46 Q C 1.161 177.176 176.000 0.025 0.000 0.970 46 Q CA 1.707 57.519 55.803 0.015 0.000 0.888 46 Q CB -0.678 28.055 28.738 -0.008 0.000 0.951 46 Q HN -0.339 7.891 8.270 0.023 0.054 0.469 47 S N -1.421 114.305 115.700 0.044 0.000 2.384 47 S HA -0.083 4.408 4.470 0.035 0.000 0.217 47 S C 1.484 176.112 174.600 0.047 0.000 1.041 47 S CA 0.879 59.107 58.200 0.046 0.000 0.948 47 S CB 0.957 64.193 63.200 0.060 0.000 0.872 47 S HN -0.579 7.723 8.310 0.059 0.044 0.512 48 G N 0.655 109.492 108.800 0.063 0.000 2.382 48 G HA2 -0.445 3.555 3.960 0.068 0.000 0.259 48 G HA3 -0.445 3.541 3.960 0.044 0.000 0.259 48 G C -0.451 174.476 174.900 0.045 0.000 1.009 48 G CA 1.806 46.939 45.100 0.055 0.000 0.625 48 G HN -0.146 8.194 8.290 0.084 0.000 0.541 49 K N -1.078 119.346 120.400 0.040 0.000 2.948 49 K HA 0.065 4.409 4.320 0.038 0.000 0.182 49 K C -0.223 176.397 176.600 0.033 0.000 1.750 49 K CA 0.317 56.625 56.287 0.035 0.000 1.390 49 K CB 1.270 33.785 32.500 0.025 0.000 1.986 49 K HN -0.248 7.862 8.250 0.041 0.165 0.628 50 D N 1.056 121.473 120.400 0.030 0.000 3.192 50 D HA -0.357 4.295 4.640 0.021 0.000 0.543 50 D C 0.171 176.484 176.300 0.021 0.000 1.080 50 D CA 2.921 56.935 54.000 0.025 0.000 1.545 50 D CB -1.039 39.776 40.800 0.026 0.000 0.300 50 D HN -0.156 8.232 8.370 0.029 0.000 0.628 51 K N -5.321 115.093 120.400 0.024 0.000 2.473 51 K HA 0.131 4.462 4.320 0.019 0.000 0.183 51 K C -1.338 175.276 176.600 0.025 0.000 1.854 51 K CA 0.292 56.592 56.287 0.021 0.000 1.084 51 K CB 2.230 34.739 32.500 0.017 0.000 1.684 51 K HN -0.283 7.959 8.250 0.030 0.026 0.565 52 D N 0.301 120.721 120.400 0.033 0.000 2.494 52 D HA 0.182 4.841 4.640 0.033 0.000 0.256 52 D C 1.038 177.372 176.300 0.057 0.000 1.197 52 D CA -0.362 53.662 54.000 0.040 0.000 1.096 52 D CB 2.096 42.921 40.800 0.041 0.000 1.191 52 D HN -0.004 8.896 8.370 0.035 -0.509 0.608 53 A N -0.624 122.245 122.820 0.081 0.000 1.310 53 A HA -0.451 3.965 4.320 0.160 0.000 0.360 53 A C 1.325 178.975 177.584 0.111 0.000 3.171 53 A CA 3.130 55.245 52.037 0.130 0.000 1.092 53 A CB -1.604 17.489 19.000 0.154 0.000 1.470 53 A HN 0.391 8.587 8.150 0.077 0.000 0.722 54 V N -0.737 119.230 119.914 0.088 0.000 2.380 54 V HA -0.368 3.784 4.120 0.054 0.000 0.251 54 V C 1.566 177.684 176.094 0.041 0.000 1.063 54 V CA 3.718 66.053 62.300 0.059 0.000 1.055 54 V CB -0.592 31.263 31.823 0.053 0.000 0.657 54 V HN -0.181 8.025 8.190 0.085 0.035 0.455 55 D N -2.784 117.638 120.400 0.037 0.000 2.219 55 D HA -0.175 4.474 4.640 0.015 0.000 0.205 55 D C 1.490 177.795 176.300 0.008 0.000 0.970 55 D CA 3.047 57.059 54.000 0.021 0.000 0.851 55 D CB 0.343 41.155 40.800 0.021 0.000 0.943 55 D HN 0.018 8.276 8.370 0.045 0.138 0.488 56 K N -0.951 119.461 120.400 0.020 0.000 2.202 56 K HA -0.012 4.292 4.320 -0.027 0.000 0.201 56 K C 2.213 178.793 176.600 -0.034 0.000 1.051 56 K CA 0.657 56.946 56.287 0.002 0.000 0.977 56 K CB 0.033 32.563 32.500 0.051 0.000 0.792 56 K HN -0.219 7.848 8.250 0.044 0.209 0.469 57 L N -0.861 120.352 121.223 -0.017 0.000 2.551 57 L HA -0.252 4.064 4.340 -0.041 0.000 0.230 57 L C 0.359 177.246 176.870 0.029 0.000 1.163 57 L CA 1.902 56.728 54.840 -0.024 0.000 0.826 57 L CB -1.334 40.688 42.059 -0.062 0.000 0.943 57 L HN 0.211 8.450 8.230 0.015 0.000 0.452 58 L N -3.090 118.133 121.223 -0.001 0.000 2.370 58 L HA -0.100 4.252 4.340 0.021 0.000 0.191 58 L C 1.347 178.167 176.870 -0.084 0.000 1.203 58 L CA 2.165 56.998 54.840 -0.011 0.000 0.825 58 L CB 0.842 42.904 42.059 0.005 0.000 1.048 58 L HN -0.611 7.511 8.230 -0.009 0.103 0.487 59 K N -0.608 119.742 120.400 -0.084 0.000 2.127 59 K HA -0.373 3.892 4.320 -0.092 0.000 0.208 59 K C 2.537 179.010 176.600 -0.212 0.000 1.047 59 K CA 3.219 59.441 56.287 -0.109 0.000 0.927 59 K CB -0.680 31.781 32.500 -0.065 0.000 0.716 59 K HN 0.369 8.480 8.250 -0.048 0.110 0.450 60 D N -1.792 118.420 120.400 -0.314 0.000 2.144 60 D HA -0.185 4.230 4.640 -0.374 0.000 0.199 60 D C 1.688 177.257 176.300 -1.218 0.000 0.984 60 D CA 2.443 56.083 54.000 -0.600 0.000 0.834 60 D CB -0.163 40.324 40.800 -0.521 0.000 0.955 60 D HN 0.004 8.103 8.370 -0.230 0.133 0.465 61 L N -7.170 113.471 121.223 -0.970 0.000 2.221 61 L HA 0.130 3.941 4.340 -0.882 0.000 0.202 61 L C 1.586 178.311 176.870 -0.242 0.000 1.074 61 L CA 1.528 55.971 54.840 -0.662 0.000 0.795 61 L CB -0.061 41.858 42.059 -0.233 0.000 0.960 61 L HN -0.586 7.267 8.230 -0.592 0.023 0.458 62 D N 0.760 121.058 120.400 -0.169 0.000 2.384 62 D HA -0.225 4.533 4.640 -0.054 -0.151 0.222 62 D C 2.027 178.276 176.300 -0.085 0.000 0.976 62 D CA 2.815 56.762 54.000 -0.087 0.000 0.915 62 D CB -0.239 40.525 40.800 -0.060 0.000 0.896 62 D HN 0.460 8.609 8.370 -0.187 0.109 0.523 63 A N 0.237 122.984 122.820 -0.121 0.000 2.042 63 A HA -0.285 4.001 4.320 -0.057 0.000 0.222 63 A C 1.158 178.719 177.584 -0.038 0.000 1.167 63 A CA 2.618 54.610 52.037 -0.075 0.000 0.649 63 A CB -0.476 18.473 19.000 -0.085 0.000 0.809 63 A HN -0.212 7.755 8.150 -0.201 0.062 0.457 64 N N -3.235 115.443 118.700 -0.037 0.000 2.446 64 N HA -0.063 4.667 4.740 -0.016 0.000 0.179 64 N C 0.422 175.913 175.510 -0.032 0.000 1.054 64 N CA 0.727 53.762 53.050 -0.025 0.000 0.905 64 N CB 0.720 39.193 38.487 -0.022 0.000 0.973 64 N HN -0.076 8.123 8.380 -0.058 0.146 0.448 65 G N -2.645 106.136 108.800 -0.033 0.000 2.581 65 G HA2 0.095 4.041 3.960 -0.025 0.000 0.194 65 G HA3 0.095 4.100 3.960 -0.024 -0.059 0.194 65 G C -1.265 173.622 174.900 -0.021 0.000 1.814 65 G CA 0.389 45.473 45.100 -0.026 0.000 0.745 65 G HN -0.145 7.921 8.290 -0.039 0.201 0.802 66 D N -0.375 120.012 120.400 -0.021 0.000 2.377 66 D HA 0.009 4.637 4.640 -0.021 0.000 0.098 66 D C -1.666 174.622 176.300 -0.021 0.000 1.462 66 D CA 1.359 55.348 54.000 -0.019 0.000 1.354 66 D CB 1.156 41.949 40.800 -0.012 0.000 2.416 66 D HN 0.673 9.444 8.370 -0.021 -0.414 0.206 67 A N -1.958 120.853 122.820 -0.015 0.000 2.543 67 A HA 0.253 4.636 4.320 -0.018 -0.073 0.279 67 A C -2.201 175.379 177.584 -0.008 0.000 0.917 67 A CA 0.021 52.050 52.037 -0.013 0.000 1.036 67 A CB 0.280 19.273 19.000 -0.011 0.000 1.227 67 A HN -0.051 8.093 8.150 -0.011 0.000 0.503 68 Q N -1.121 118.677 119.800 -0.003 0.000 2.414 68 Q HA 0.338 4.894 4.340 -0.002 -0.218 0.256 68 Q C -1.285 174.729 176.000 0.023 0.000 0.974 68 Q CA -1.224 54.581 55.803 0.003 0.000 0.723 68 Q CB 2.453 31.190 28.738 -0.001 0.000 1.281 68 Q HN -0.455 8.117 8.270 -0.005 -0.305 0.470 69 V N 6.635 126.573 119.914 0.040 0.000 2.409 69 V HA -0.141 4.219 4.120 0.059 -0.204 0.270 69 V C 0.383 176.583 176.094 0.177 0.000 1.019 69 V CA 0.933 63.289 62.300 0.093 0.000 1.066 69 V CB -0.561 31.343 31.823 0.134 0.000 1.021 69 V HN -0.217 7.991 8.190 0.023 -0.005 0.476 70 D N 8.412 128.869 120.400 0.095 0.000 2.360 70 D HA -0.044 4.726 4.640 0.216 0.000 0.242 70 D C 1.255 177.379 176.300 -0.293 0.000 1.184 70 D CA -0.336 53.684 54.000 0.032 0.000 0.930 70 D CB 2.194 42.960 40.800 -0.057 0.000 1.161 70 D HN 0.331 9.158 8.370 0.036 -0.436 0.447 71 F N 0.321 119.689 119.950 -0.971 0.000 2.216 71 F HA -0.283 2.727 4.527 -2.529 0.000 0.300 71 F C 1.019 176.527 175.800 -0.486 0.000 1.085 71 F CA 3.194 60.319 58.000 -1.459 0.000 1.326 71 F CB -0.283 37.998 39.000 -1.199 0.000 1.027 71 F HN 0.334 8.511 8.300 -0.205 0.000 0.497 72 S N 1.396 116.554 115.700 -0.903 0.000 2.356 72 S HA -0.406 3.708 4.470 -0.592 0.000 0.223 72 S C 1.987 176.453 174.600 -0.223 0.000 1.032 72 S CA 4.524 62.353 58.200 -0.617 0.000 1.005 72 S CB -0.644 62.193 63.200 -0.604 0.000 0.867 72 S HN 0.180 8.172 8.310 -1.080 -0.329 0.449 73 E N 2.351 122.467 120.200 -0.139 0.000 2.047 73 E HA -0.325 4.064 4.350 0.065 0.000 0.191 73 E C 2.064 178.770 176.600 0.175 0.000 0.987 73 E CA 2.521 58.941 56.400 0.032 0.000 0.799 73 E CB -0.210 29.496 29.700 0.011 0.000 0.752 73 E HN -0.651 7.574 8.360 -0.226 0.000 0.449 74 F N 1.547 121.511 119.950 0.024 0.000 2.026 74 F HA -0.398 4.255 4.527 0.211 0.000 0.296 74 F C 1.695 177.570 175.800 0.126 0.000 1.133 74 F CA 3.483 61.574 58.000 0.152 0.000 1.188 74 F CB 0.146 39.336 39.000 0.316 0.000 0.968 74 F HN 0.108 8.518 8.300 0.184 0.000 0.476 75 I N -1.186 119.386 120.570 0.003 0.000 2.208 75 I HA -0.459 3.566 4.170 -0.242 0.000 0.245 75 I C 1.680 177.714 176.117 -0.138 0.000 1.097 75 I CA 2.893 64.130 61.300 -0.105 0.000 1.363 75 I CB -0.281 37.734 38.000 0.025 0.000 1.051 75 I HN 0.228 8.387 8.210 0.098 0.110 0.413 76 V N -0.012 119.855 119.914 -0.079 0.000 2.255 76 V HA -0.474 3.558 4.120 -0.147 0.000 0.247 76 V C 2.025 177.992 176.094 -0.212 0.000 1.051 76 V CA 4.228 66.464 62.300 -0.106 0.000 1.018 76 V CB -0.522 31.288 31.823 -0.022 0.000 0.641 76 V HN -0.070 8.093 8.190 -0.045 0.000 0.445 77 F N -2.050 117.814 119.950 -0.143 0.000 2.615 77 F HA -0.119 4.345 4.527 -0.105 0.000 0.297 77 F C 1.798 177.464 175.800 -0.224 0.000 1.124 77 F CA 3.168 61.085 58.000 -0.138 0.000 1.451 77 F CB 0.128 39.083 39.000 -0.076 0.000 1.103 77 F HN -0.502 7.940 8.300 0.237 0.000 0.569 78 V N 1.478 121.215 119.914 -0.294 0.000 2.392 78 V HA -0.592 3.328 4.120 -0.334 0.000 0.249 78 V C 1.491 177.452 176.094 -0.221 0.000 1.059 78 V CA 4.848 66.929 62.300 -0.365 0.000 1.051 78 V CB -1.023 30.451 31.823 -0.581 0.000 0.658 78 V HN 0.653 8.533 8.190 -0.346 0.102 0.455 79 A N -3.280 119.405 122.820 -0.224 0.000 2.209 79 A HA -0.136 4.086 4.320 -0.163 0.000 0.212 79 A C 0.872 178.310 177.584 -0.244 0.000 1.158 79 A CA 2.180 54.093 52.037 -0.206 0.000 0.742 79 A CB -0.904 17.978 19.000 -0.197 0.000 0.790 79 A HN -0.416 7.587 8.150 -0.241 0.002 0.472 80 A N -0.178 122.461 122.820 -0.301 0.000 1.911 80 A HA -0.043 4.131 4.320 -0.244 0.000 0.212 80 A C 1.947 179.489 177.584 -0.070 0.000 1.189 80 A CA 1.961 53.849 52.037 -0.247 0.000 0.639 80 A CB 0.303 19.056 19.000 -0.412 0.000 0.839 80 A HN -0.342 7.406 8.150 -0.310 0.216 0.449 81 I N 0.080 120.635 120.570 -0.024 0.000 2.208 81 I HA -0.454 3.842 4.170 0.211 0.000 0.245 81 I C 2.084 178.255 176.117 0.090 0.000 1.097 81 I CA 1.154 62.499 61.300 0.075 0.000 1.363 81 I CB -1.998 35.982 38.000 -0.034 0.000 1.051 81 I HN 0.817 8.871 8.210 -0.071 0.113 0.413 82 T N 0.062 114.616 114.554 -0.001 0.000 2.635 82 T HA -0.449 3.931 4.350 0.050 0.000 0.267 82 T C 1.604 176.295 174.700 -0.016 0.000 1.040 82 T CA 5.806 67.906 62.100 0.001 0.000 1.156 82 T CB -0.203 68.635 68.868 -0.049 0.000 0.863 82 T HN 0.435 8.641 8.240 -0.056 0.000 0.430 83 S N 0.912 116.531 115.700 -0.135 0.000 2.474 83 S HA -0.315 3.702 4.470 -0.756 0.000 0.235 83 S C 1.152 175.744 174.600 -0.014 0.000 0.997 83 S CA 3.137 61.155 58.200 -0.303 0.000 0.949 83 S CB -0.760 62.250 63.200 -0.316 0.000 0.766 83 S HN -0.141 8.021 8.310 -0.134 0.067 0.517 84 A N 2.831 125.710 122.820 0.099 0.000 1.874 84 A HA -0.198 4.204 4.320 0.135 0.000 0.214 84 A C 1.890 179.571 177.584 0.162 0.000 1.189 84 A CA 2.564 54.700 52.037 0.165 0.000 0.615 84 A CB -0.553 18.610 19.000 0.272 0.000 0.830 84 A HN -0.253 7.792 8.150 0.084 0.156 0.443 85 S N -1.167 114.640 115.700 0.179 0.000 2.371 85 S HA -0.169 4.343 4.470 0.070 0.000 0.224 85 S C 2.627 177.286 174.600 0.099 0.000 1.029 85 S CA 2.343 60.620 58.200 0.128 0.000 0.978 85 S CB 0.380 63.669 63.200 0.149 0.000 0.833 85 S HN 0.093 8.412 8.310 0.195 0.108 0.466 86 H N -0.413 118.627 119.070 -0.050 0.000 2.562 86 H HA -0.110 4.520 4.556 -0.063 -0.112 0.289 86 H C -0.020 175.177 175.328 -0.218 0.000 1.059 86 H CA 0.045 56.031 56.048 -0.103 0.000 1.203 86 H CB -1.088 28.607 29.762 -0.111 0.000 1.346 86 H HN 0.448 8.803 8.280 0.308 0.109 0.611 87 K N 1.278 121.354 120.400 -0.540 0.000 2.146 87 K HA -0.184 3.343 4.320 -1.322 0.000 0.220 87 K C -0.676 175.770 176.600 -0.258 0.000 1.227 87 K CA -0.528 55.377 56.287 -0.635 0.000 1.185 87 K CB -2.938 29.428 32.500 -0.224 0.000 1.333 87 K HN 0.050 8.034 8.250 -0.224 0.132 0.242 88 Y N -5.424 114.811 120.300 -0.108 0.000 4.539 88 Y HA -0.515 4.015 4.550 -0.033 0.000 0.310 88 Y C -1.502 174.473 175.900 0.124 0.000 1.063 88 Y CA 2.912 61.011 58.100 -0.001 0.000 1.767 88 Y CB -2.839 35.624 38.460 0.005 0.000 0.963 88 Y HN 0.715 8.434 8.280 -0.813 0.074 0.425 89 F N 0.265 120.243 119.950 0.047 0.000 2.562 89 F HA -0.029 4.529 4.527 0.051 0.000 0.166 89 F C -0.106 175.706 175.800 0.020 0.000 1.393 89 F CA -0.044 57.979 58.000 0.039 0.000 1.127 89 F CB 1.095 40.116 39.000 0.035 0.000 1.844 89 F HN -0.854 7.515 8.300 0.254 0.083 0.372 90 E N 1.612 121.736 120.200 -0.127 0.000 2.333 90 E HA -0.343 3.877 4.350 -0.217 0.000 0.198 90 E C 1.313 177.904 176.600 -0.014 0.000 1.007 90 E CA 3.180 59.515 56.400 -0.109 0.000 0.845 90 E CB -1.494 28.192 29.700 -0.024 0.000 0.766 90 E HN 0.635 9.140 8.360 0.242 0.000 0.507 91 K N -2.428 117.996 120.400 0.041 0.000 2.097 91 K HA -0.202 4.146 4.320 0.047 0.000 0.206 91 K C 1.057 177.659 176.600 0.004 0.000 1.049 91 K CA 2.936 59.243 56.287 0.034 0.000 0.933 91 K CB -0.094 32.423 32.500 0.029 0.000 0.717 91 K HN 0.229 8.480 8.250 0.102 0.061 0.442 92 T N -3.276 111.270 114.554 -0.013 0.000 3.705 92 T HA 0.097 4.448 4.350 0.002 0.000 0.267 92 T C 1.309 176.002 174.700 -0.010 0.000 0.954 92 T CA 2.575 64.667 62.100 -0.013 0.000 1.149 92 T CB 1.233 70.062 68.868 -0.064 0.000 1.118 92 T HN 0.119 8.175 8.240 -0.009 0.178 0.414 93 G N 2.946 111.743 108.800 -0.004 0.000 2.507 93 G HA2 -0.196 3.771 3.960 0.011 0.000 0.221 93 G HA3 -0.196 3.796 3.960 -0.050 -0.062 0.221 93 G C -0.038 174.804 174.900 -0.097 0.000 1.119 93 G CA 2.464 47.543 45.100 -0.034 0.000 0.751 93 G HN -0.377 7.867 8.290 0.039 0.069 0.574 94 L N -6.024 115.115 121.223 -0.139 0.000 3.393 94 L HA 0.370 4.661 4.340 -0.082 0.000 0.319 94 L C -0.655 176.167 176.870 -0.081 0.000 1.309 94 L CA -1.217 53.551 54.840 -0.119 0.000 0.962 94 L CB 0.045 42.001 42.059 -0.172 0.000 1.391 94 L HN -0.515 7.597 8.230 -0.156 0.025 0.607 95 K N 0.000 120.370 120.400 -0.051 0.000 2.780 95 K HA 0.000 4.434 4.320 -0.026 -0.130 0.191 95 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 95 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 95 K HN 0.000 8.112 8.250 -0.045 0.111 0.543