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 1i6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADPAAGEKV FGKCKACHKL DGNDGVGPHL NGVVGRTVAG VDGFNYSDPM DATA SEQUENCE KAHGGDWTPE ALQEFLTNPK AVVKGTKMAF AGLPKIEDRA NLIAYLEGQQ 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 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 A N 3.117 125.953 122.820 0.025 0.000 2.922 2 A HA 0.171 4.711 4.320 0.037 -0.198 0.298 2 A C -0.939 176.664 177.584 0.032 0.000 1.588 2 A CA -0.586 51.470 52.037 0.031 0.000 1.288 2 A CB -0.968 18.049 19.000 0.028 0.000 1.130 2 A HN 0.451 8.615 8.150 0.022 0.000 0.557 3 D N 4.278 124.698 120.400 0.034 0.000 2.461 3 D HA 0.306 4.964 4.640 0.030 0.000 0.240 3 D C -1.594 174.734 176.300 0.047 0.000 1.094 3 D CA -3.053 50.966 54.000 0.032 0.000 0.868 3 D CB 2.191 43.002 40.800 0.019 0.000 1.062 3 D HN -0.560 7.779 8.370 0.034 0.051 0.530 4 P HA 0.006 4.613 4.420 0.195 -0.070 0.216 4 P C 0.746 178.088 177.300 0.070 0.000 1.150 4 P CA 2.291 65.473 63.100 0.137 0.000 0.837 4 P CB 0.346 32.136 31.700 0.150 0.000 0.786 5 A N -2.500 120.332 122.820 0.021 0.000 1.877 5 A HA -0.170 4.119 4.320 -0.052 0.000 0.216 5 A C 2.141 179.681 177.584 -0.074 0.000 1.186 5 A CA 2.807 54.824 52.037 -0.032 0.000 0.620 5 A CB -0.953 18.041 19.000 -0.010 0.000 0.822 5 A HN 0.069 8.239 8.150 0.033 0.000 0.443 6 A N -1.803 120.991 122.820 -0.044 0.000 1.933 6 A HA -0.383 3.907 4.320 -0.051 0.000 0.218 6 A C 1.783 179.324 177.584 -0.072 0.000 1.175 6 A CA 2.748 54.757 52.037 -0.047 0.000 0.628 6 A CB -0.503 18.487 19.000 -0.017 0.000 0.814 6 A HN -0.147 8.286 8.150 -0.018 -0.295 0.444 7 G N -1.712 107.051 108.800 -0.062 0.000 2.442 7 G HA2 -0.437 3.567 3.960 -0.005 0.000 0.219 7 G HA3 -0.437 3.671 3.960 0.044 -0.121 0.219 7 G C 1.267 175.954 174.900 -0.355 0.000 1.141 7 G CA 2.043 47.100 45.100 -0.070 0.000 0.763 7 G HN 0.153 8.429 8.290 -0.022 0.000 0.554 8 E N 1.732 121.459 120.200 -0.788 0.000 2.070 8 E HA -0.338 3.056 4.350 -1.592 0.000 0.197 8 E C 2.266 178.676 176.600 -0.316 0.000 1.004 8 E CA 3.100 58.929 56.400 -0.952 0.000 0.805 8 E CB -0.250 28.991 29.700 -0.765 0.000 0.744 8 E HN -0.075 7.954 8.360 -0.550 0.000 0.451 9 K N -1.881 118.408 120.400 -0.185 0.000 2.032 9 K HA -0.291 3.993 4.320 -0.061 0.000 0.209 9 K C 2.698 179.274 176.600 -0.040 0.000 1.048 9 K CA 2.761 59.001 56.287 -0.080 0.000 0.927 9 K CB 0.016 32.481 32.500 -0.058 0.000 0.712 9 K HN -0.836 7.291 8.250 -0.205 0.000 0.441 10 V N -0.864 119.029 119.914 -0.035 0.000 2.407 10 V HA -0.477 3.641 4.120 -0.003 0.000 0.248 10 V C 2.152 178.245 176.094 -0.001 0.000 1.055 10 V CA 3.540 65.837 62.300 -0.005 0.000 1.049 10 V CB -0.177 31.651 31.823 0.009 0.000 0.662 10 V HN -0.179 7.975 8.190 -0.060 0.000 0.455 11 F N 0.339 120.214 119.950 -0.124 0.000 2.346 11 F HA -0.154 4.322 4.527 -0.085 0.000 0.301 11 F C 1.258 177.016 175.800 -0.070 0.000 1.070 11 F CA 1.782 59.725 58.000 -0.095 0.000 1.407 11 F CB -0.271 38.683 39.000 -0.076 0.000 1.072 11 F HN 0.569 8.804 8.300 0.072 0.109 0.543 12 G N -1.712 107.110 108.800 0.037 0.000 2.545 12 G HA2 -0.497 3.484 3.960 0.036 0.000 0.222 12 G HA3 -0.497 3.465 3.960 0.004 0.000 0.222 12 G C 0.834 175.702 174.900 -0.054 0.000 1.126 12 G CA 2.092 47.191 45.100 -0.001 0.000 0.754 12 G HN -0.348 7.795 8.290 0.037 0.169 0.583 13 K N -1.135 119.218 120.400 -0.079 0.000 2.148 13 K HA -0.078 4.239 4.320 -0.005 0.000 0.204 13 K C 1.203 177.675 176.600 -0.213 0.000 1.050 13 K CA 2.218 58.463 56.287 -0.070 0.000 0.942 13 K CB 0.036 32.559 32.500 0.038 0.000 0.724 13 K HN -0.554 7.624 8.250 -0.076 0.026 0.446 14 C N -2.176 116.842 119.300 -0.469 0.000 2.507 14 C HA 0.054 4.237 4.460 -0.461 0.000 0.280 14 C C 1.666 176.381 174.990 -0.459 0.000 1.345 14 C CA 0.969 59.589 59.018 -0.663 0.000 1.736 14 C CB 0.001 26.966 27.740 -1.292 0.000 2.060 14 C HN -0.390 7.376 8.230 -0.470 0.181 0.498 15 K N 1.474 121.641 120.400 -0.389 0.000 2.160 15 K HA -0.252 4.346 4.320 0.121 -0.206 0.206 15 K C 1.356 177.975 176.600 0.032 0.000 1.047 15 K CA 2.876 59.162 56.287 -0.001 0.000 0.930 15 K CB -0.774 31.843 32.500 0.196 0.000 0.720 15 K HN 0.163 8.105 8.250 -0.514 0.000 0.450 16 A N -1.924 120.892 122.820 -0.007 0.000 1.940 16 A HA -0.101 4.232 4.320 0.022 0.000 0.219 16 A C 1.093 178.678 177.584 0.002 0.000 1.176 16 A CA 2.186 54.228 52.037 0.007 0.000 0.631 16 A CB -0.442 18.559 19.000 0.002 0.000 0.814 16 A HN 0.239 8.326 8.150 -0.046 0.036 0.446 17 C N -4.641 114.650 119.300 -0.015 0.000 2.524 17 C HA 0.198 4.624 4.460 -0.056 0.000 0.284 17 C C 0.238 175.177 174.990 -0.086 0.000 1.346 17 C CA 0.506 59.484 59.018 -0.066 0.000 1.739 17 C CB 0.456 28.129 27.740 -0.111 0.000 2.119 17 C HN -0.642 7.575 8.230 -0.021 0.000 0.501 18 H N 0.029 119.052 119.070 -0.078 0.000 2.466 18 H HA 0.319 4.849 4.556 -0.043 0.000 0.338 18 H C -1.605 173.784 175.328 0.101 0.000 1.091 18 H CA -0.576 55.451 56.048 -0.034 0.000 1.207 18 H CB 1.924 31.621 29.762 -0.109 0.000 1.466 18 H HN 0.044 8.387 8.280 0.106 0.000 0.493 19 K N 4.615 125.159 120.400 0.241 0.000 2.339 19 K HA 0.326 4.773 4.320 0.212 0.000 0.264 19 K C 0.184 176.906 176.600 0.203 0.000 0.986 19 K CA -1.188 55.219 56.287 0.201 0.000 0.866 19 K CB 0.875 33.451 32.500 0.125 0.000 1.103 19 K HN 0.472 8.837 8.250 0.192 0.000 0.441 20 L N 3.545 124.872 121.223 0.172 0.000 2.201 20 L HA -0.266 4.120 4.340 0.076 0.000 0.212 20 L C 0.410 177.305 176.870 0.042 0.000 1.105 20 L CA 2.370 57.248 54.840 0.064 0.000 0.775 20 L CB -0.121 41.895 42.059 -0.071 0.000 0.913 20 L HN 0.775 9.136 8.230 0.220 0.000 0.440 21 D N 1.383 121.807 120.400 0.039 0.000 2.885 21 D HA -0.043 4.594 4.640 -0.005 0.000 0.234 21 D C 0.278 176.569 176.300 -0.016 0.000 1.129 21 D CA 0.719 54.724 54.000 0.009 0.000 0.991 21 D CB -2.177 38.629 40.800 0.010 0.000 1.137 21 D HN -0.126 8.241 8.370 0.063 0.041 0.459 22 G N 0.863 109.640 108.800 -0.038 0.000 2.321 22 G HA2 -0.510 3.216 3.960 -0.391 0.000 0.287 22 G HA3 -0.510 3.322 3.960 -0.214 0.000 0.287 22 G C -0.940 173.820 174.900 -0.233 0.000 1.018 22 G CA 0.931 45.901 45.100 -0.218 0.000 0.855 22 G HN 0.083 8.288 8.290 0.019 0.096 0.507 23 N N -0.921 117.748 118.700 -0.052 0.000 2.272 23 N HA 0.146 4.869 4.740 -0.028 0.000 0.305 23 N C -2.475 173.094 175.510 0.098 0.000 1.103 23 N CA -0.354 52.700 53.050 0.007 0.000 0.791 23 N CB 3.622 42.123 38.487 0.023 0.000 1.356 23 N HN -0.624 7.729 8.380 0.025 0.041 0.486 24 D N -0.282 120.186 120.400 0.114 0.000 2.471 24 D HA 0.275 5.005 4.640 0.150 0.000 0.245 24 D C -0.581 175.826 176.300 0.179 0.000 1.116 24 D CA -0.519 53.593 54.000 0.187 0.000 0.853 24 D CB 2.172 43.142 40.800 0.283 0.000 1.123 24 D HN 0.070 8.488 8.370 0.079 0.000 0.540 25 G N 3.231 112.119 108.800 0.147 0.000 2.542 25 G HA2 0.458 4.472 3.960 0.090 0.000 0.208 25 G HA3 0.458 4.456 3.960 0.063 0.000 0.208 25 G C -0.623 174.365 174.900 0.146 0.000 1.976 25 G CA 0.313 45.478 45.100 0.109 0.000 0.722 25 G HN -0.093 8.251 8.290 0.091 0.000 0.798 26 V N 1.507 121.456 119.914 0.059 0.000 2.255 26 V HA -0.078 4.095 4.120 0.088 0.000 0.243 26 V C 0.330 176.420 176.094 -0.006 0.000 1.038 26 V CA 2.010 64.335 62.300 0.042 0.000 1.008 26 V CB 0.750 32.563 31.823 -0.016 0.000 0.645 26 V HN -0.321 7.879 8.190 0.016 0.000 0.449 27 G N -3.130 105.445 108.800 -0.375 0.000 2.491 27 G HA2 0.483 3.902 3.960 -0.901 0.000 0.327 27 G HA3 0.483 3.361 3.960 -1.803 0.000 0.327 27 G C -3.194 171.196 174.900 -0.849 0.000 1.189 27 G CA -2.114 42.408 45.100 -0.963 0.000 0.956 27 G HN -0.360 7.657 8.290 -0.304 0.090 0.491 28 P HA -0.036 4.304 4.420 -0.301 -0.100 0.277 28 P C -0.809 176.513 177.300 0.036 0.000 1.276 28 P CA -0.591 62.230 63.100 -0.464 0.000 0.788 28 P CB 1.304 32.659 31.700 -0.575 0.000 1.114 29 H N -2.346 116.742 119.070 0.030 0.000 3.017 29 H HA 0.125 4.905 4.556 0.102 -0.164 0.276 29 H C 0.530 175.899 175.328 0.069 0.000 1.062 29 H CA -0.624 55.469 56.048 0.074 0.000 1.486 29 H CB -1.244 28.551 29.762 0.055 0.000 1.507 29 H HN -0.091 8.602 8.280 0.255 -0.260 0.508 30 L N 3.105 124.387 121.223 0.098 0.000 2.610 30 L HA -0.149 4.121 4.340 -0.117 0.000 0.232 30 L C -0.412 176.434 176.870 -0.040 0.000 1.149 30 L CA 0.067 54.898 54.840 -0.014 0.000 0.872 30 L CB -0.339 41.746 42.059 0.044 0.000 0.992 30 L HN 0.100 8.458 8.230 0.213 0.000 0.447 31 N N -1.264 117.448 118.700 0.020 0.000 2.420 31 N HA -0.185 4.661 4.740 -0.101 -0.166 0.262 31 N C 0.734 176.263 175.510 0.032 0.000 1.144 31 N CA 0.706 53.756 53.050 -0.000 0.000 0.952 31 N CB 0.069 38.582 38.487 0.042 0.000 1.081 31 N HN -0.554 7.808 8.380 0.123 0.092 0.480 32 G N 6.325 115.108 108.800 -0.028 0.000 2.212 32 G HA2 -0.406 3.543 3.960 -0.018 0.000 0.255 32 G HA3 -0.406 3.568 3.960 0.023 0.000 0.255 32 G C -0.546 174.323 174.900 -0.051 0.000 1.062 32 G CA 0.901 45.990 45.100 -0.019 0.000 0.815 32 G HN 0.826 8.950 8.290 -0.068 0.125 0.497 33 V N 0.184 120.057 119.914 -0.069 0.000 2.685 33 V HA 0.037 4.130 4.120 -0.045 0.000 0.244 33 V C -0.504 175.604 176.094 0.024 0.000 1.054 33 V CA 0.285 62.549 62.300 -0.060 0.000 1.076 33 V CB 1.268 33.001 31.823 -0.151 0.000 0.725 33 V HN -0.826 7.314 8.190 -0.083 0.000 0.467 34 V N -0.248 119.674 119.914 0.013 0.000 2.446 34 V HA -0.153 4.205 4.120 0.101 -0.178 0.276 34 V C 0.766 176.893 176.094 0.055 0.000 1.030 34 V CA 0.841 63.172 62.300 0.052 0.000 1.033 34 V CB -2.353 29.484 31.823 0.023 0.000 0.993 34 V HN -0.185 7.992 8.190 -0.023 0.000 0.477 35 G N 7.888 116.737 108.800 0.082 0.000 2.199 35 G HA2 -0.406 3.573 3.960 0.033 0.000 0.254 35 G HA3 -0.406 3.571 3.960 0.028 0.000 0.254 35 G C -1.082 173.844 174.900 0.044 0.000 0.982 35 G CA -0.122 45.007 45.100 0.047 0.000 0.632 35 G HN 0.657 8.902 8.290 0.129 0.122 0.529 36 R N 1.539 122.092 120.500 0.089 0.000 2.490 36 R HA 0.077 4.439 4.340 0.038 0.000 0.280 36 R C 0.111 176.445 176.300 0.057 0.000 1.077 36 R CA -0.372 55.776 56.100 0.079 0.000 1.065 36 R CB 1.096 31.451 30.300 0.092 0.000 1.003 36 R HN -0.319 7.874 8.270 0.132 0.157 0.470 37 T N 6.560 121.103 114.554 -0.017 0.000 2.946 37 T HA -0.134 4.409 4.350 -0.178 -0.300 0.311 37 T C 0.412 175.014 174.700 -0.164 0.000 1.063 37 T CA 1.952 63.983 62.100 -0.115 0.000 1.139 37 T CB 0.382 69.196 68.868 -0.090 0.000 0.994 37 T HN 0.265 8.502 8.240 -0.005 0.000 0.547 38 V N 5.863 125.562 119.914 -0.359 0.000 2.479 38 V HA -0.313 3.640 4.120 -0.279 0.000 0.281 38 V C 0.477 176.398 176.094 -0.288 0.000 1.031 38 V CA 0.986 63.048 62.300 -0.396 0.000 1.038 38 V CB -1.009 30.470 31.823 -0.573 0.000 0.981 38 V HN 0.086 7.950 8.190 -0.376 0.100 0.478 39 A N 4.595 127.143 122.820 -0.453 0.000 2.899 39 A HA -0.258 2.615 4.320 -2.412 0.000 0.257 39 A C -0.434 176.808 177.584 -0.570 0.000 1.335 39 A CA 1.062 52.510 52.037 -0.982 0.000 0.924 39 A CB -1.317 17.360 19.000 -0.537 0.000 1.105 39 A HN 0.751 8.736 8.150 -0.276 0.000 0.765 40 G N -1.865 106.783 108.800 -0.253 0.000 3.717 40 G HA2 0.110 4.057 3.960 -0.022 0.000 0.258 40 G HA3 0.110 4.054 3.960 -0.027 0.000 0.258 40 G C -1.131 173.830 174.900 0.102 0.000 1.088 40 G CA -0.290 44.788 45.100 -0.037 0.000 1.737 40 G HN -0.179 7.843 8.290 -0.225 0.133 0.648 41 V N 2.264 122.342 119.914 0.273 0.000 2.398 41 V HA 0.103 4.375 4.120 0.253 0.000 0.282 41 V C -1.089 175.224 176.094 0.366 0.000 1.014 41 V CA -0.943 61.570 62.300 0.354 0.000 0.838 41 V CB 2.895 34.959 31.823 0.403 0.000 1.018 41 V HN -0.751 7.500 8.190 0.261 0.096 0.432 42 D N 9.378 129.917 120.400 0.232 0.000 2.348 42 D HA -0.164 4.592 4.640 0.193 0.000 0.259 42 D C 0.362 176.758 176.300 0.160 0.000 1.296 42 D CA 1.735 55.841 54.000 0.178 0.000 0.931 42 D CB -0.349 40.521 40.800 0.117 0.000 1.067 42 D HN 0.311 8.796 8.370 0.192 0.000 0.503 43 G N 3.637 112.530 108.800 0.155 0.000 4.077 43 G HA2 -0.208 3.799 3.960 0.078 0.000 0.199 43 G HA3 -0.208 3.843 3.960 0.151 0.000 0.199 43 G C -1.449 173.516 174.900 0.108 0.000 1.302 43 G CA -0.094 45.082 45.100 0.127 0.000 0.918 43 G HN 0.127 8.521 8.290 0.174 0.000 0.369 44 F N 4.584 124.540 119.950 0.010 0.000 2.396 44 F HA 0.141 4.591 4.527 -0.128 0.000 0.343 44 F C -0.798 174.897 175.800 -0.176 0.000 1.104 44 F CA -0.371 57.529 58.000 -0.166 0.000 1.161 44 F CB 1.797 40.568 39.000 -0.382 0.000 1.146 44 F HN -0.547 7.938 8.300 0.308 0.000 0.522 45 N N 7.838 125.996 118.700 -0.904 0.000 2.508 45 N HA -0.067 4.556 4.740 -0.196 0.000 0.253 45 N C -1.244 173.997 175.510 -0.448 0.000 1.145 45 N CA -0.273 52.466 53.050 -0.518 0.000 0.973 45 N CB -0.275 37.954 38.487 -0.430 0.000 1.305 45 N HN 0.221 7.795 8.380 -1.344 0.000 0.506 46 Y N 4.838 125.163 120.300 0.041 0.000 2.336 46 Y HA -0.075 4.714 4.550 0.399 0.000 0.331 46 Y C 0.461 176.433 175.900 0.119 0.000 1.211 46 Y CA 0.411 58.642 58.100 0.219 0.000 1.346 46 Y CB 1.121 39.732 38.460 0.251 0.000 1.271 46 Y HN -0.610 7.799 8.280 0.214 0.000 0.538 47 S N 1.711 117.600 115.700 0.315 0.000 2.572 47 S HA -0.033 4.521 4.470 0.140 0.000 0.279 47 S C 0.877 175.582 174.600 0.175 0.000 1.341 47 S CA 0.066 58.385 58.200 0.199 0.000 1.043 47 S CB 0.959 64.272 63.200 0.188 0.000 0.887 47 S HN 0.205 8.755 8.310 0.400 0.000 0.516 48 D N 4.842 125.314 120.400 0.120 0.000 2.123 48 D HA -0.153 4.543 4.640 0.093 0.000 0.196 48 D C 0.127 176.484 176.300 0.094 0.000 0.992 48 D CA 4.866 58.922 54.000 0.094 0.000 0.833 48 D CB -1.703 39.137 40.800 0.068 0.000 0.954 48 D HN 0.688 9.121 8.370 0.104 0.000 0.455 49 P HA -0.126 4.354 4.420 0.099 0.000 0.219 49 P C 0.995 178.373 177.300 0.130 0.000 1.146 49 P CA 2.178 65.345 63.100 0.111 0.000 0.808 49 P CB -0.195 31.570 31.700 0.108 0.000 0.779 50 M N -1.820 117.865 119.600 0.142 0.000 2.117 50 M HA -0.332 4.210 4.480 0.104 0.000 0.262 50 M C 1.562 177.896 176.300 0.057 0.000 1.065 50 M CA 2.683 58.057 55.300 0.122 0.000 1.114 50 M CB -0.384 32.336 32.600 0.200 0.000 1.361 50 M HN -0.606 7.738 8.290 0.157 0.041 0.408 51 K N -1.430 119.003 120.400 0.054 0.000 2.026 51 K HA -0.278 4.019 4.320 -0.039 0.000 0.208 51 K C 1.882 178.488 176.600 0.010 0.000 1.048 51 K CA 2.656 58.950 56.287 0.012 0.000 0.929 51 K CB -0.015 32.508 32.500 0.038 0.000 0.713 51 K HN -0.676 7.633 8.250 0.099 0.000 0.439 52 A N -3.639 119.204 122.820 0.038 0.000 2.067 52 A HA -0.151 4.170 4.320 0.001 0.000 0.219 52 A C 1.235 178.835 177.584 0.026 0.000 1.158 52 A CA 1.947 54.001 52.037 0.028 0.000 0.661 52 A CB -0.422 18.603 19.000 0.042 0.000 0.801 52 A HN -0.152 8.033 8.150 0.059 0.000 0.452 53 H N -0.843 118.201 119.070 -0.043 0.000 2.276 53 H HA -0.187 4.337 4.556 -0.054 0.000 0.301 53 H C 1.101 176.351 175.328 -0.129 0.000 1.073 53 H CA 1.672 57.675 56.048 -0.075 0.000 1.311 53 H CB 1.222 30.943 29.762 -0.068 0.000 1.379 53 H HN -0.489 7.836 8.280 0.141 0.039 0.494 54 G N -0.114 108.572 108.800 -0.190 0.000 2.750 54 G HA2 -0.327 3.512 3.960 -0.202 0.000 0.228 54 G HA3 -0.327 3.494 3.960 -0.231 0.000 0.228 54 G C -1.500 173.179 174.900 -0.368 0.000 1.367 54 G CA -0.136 44.811 45.100 -0.257 0.000 0.871 54 G HN -0.548 7.718 8.290 -0.039 0.000 0.560 55 G N -0.768 107.850 108.800 -0.304 0.000 2.587 55 G HA2 -0.264 3.554 3.960 -0.237 0.000 0.212 55 G HA3 -0.264 3.485 3.960 -0.352 0.000 0.212 55 G C -2.420 172.279 174.900 -0.334 0.000 1.327 55 G CA -0.256 44.659 45.100 -0.309 0.000 0.898 55 G HN -0.030 8.117 8.290 -0.239 0.000 0.551 56 D N 0.405 120.607 120.400 -0.330 0.000 2.601 56 D HA 0.260 4.838 4.640 -0.337 -0.140 0.230 56 D C -0.319 175.792 176.300 -0.315 0.000 1.106 56 D CA -0.609 53.216 54.000 -0.292 0.000 0.873 56 D CB 3.571 44.292 40.800 -0.132 0.000 1.515 56 D HN -0.116 8.074 8.370 -0.301 0.000 0.468 57 W N 1.542 122.801 121.300 -0.068 0.000 2.081 57 W HA -0.053 4.565 4.660 -0.071 0.000 0.433 57 W C -0.304 176.192 176.519 -0.039 0.000 0.876 57 W CA -0.481 56.823 57.345 -0.069 0.000 1.631 57 W CB -1.059 28.343 29.460 -0.097 0.000 1.757 57 W HN 0.966 9.008 8.180 -0.034 0.117 0.298 58 T N 1.264 115.907 114.554 0.148 0.000 2.868 58 T HA 0.262 4.665 4.350 0.088 0.000 0.292 58 T C -0.444 174.339 174.700 0.140 0.000 1.028 58 T CA -2.183 59.981 62.100 0.107 0.000 1.059 58 T CB 0.163 69.059 68.868 0.047 0.000 0.991 58 T HN 0.077 8.292 8.240 0.053 0.057 0.531 59 P HA -0.353 4.127 4.420 0.099 0.000 0.215 59 P C 1.639 179.002 177.300 0.105 0.000 1.157 59 P CA 3.156 66.312 63.100 0.093 0.000 0.874 59 P CB -0.031 31.707 31.700 0.063 0.000 0.790 60 E N -1.411 118.843 120.200 0.091 0.000 2.049 60 E HA -0.286 4.116 4.350 0.087 0.000 0.198 60 E C 1.709 178.390 176.600 0.135 0.000 1.007 60 E CA 3.080 59.536 56.400 0.093 0.000 0.809 60 E CB -0.767 28.972 29.700 0.065 0.000 0.749 60 E HN 0.439 8.845 8.360 0.075 0.000 0.450 61 A N -0.903 122.011 122.820 0.157 0.000 1.902 61 A HA -0.244 4.203 4.320 0.212 0.000 0.217 61 A C 2.370 180.203 177.584 0.414 0.000 1.181 61 A CA 2.907 55.088 52.037 0.240 0.000 0.623 61 A CB -0.734 18.352 19.000 0.142 0.000 0.818 61 A HN -0.716 7.511 8.150 0.128 0.000 0.443 62 L N -1.910 119.545 121.223 0.387 0.000 2.012 62 L HA -0.527 3.997 4.340 0.307 0.000 0.210 62 L C 2.287 179.284 176.870 0.212 0.000 1.073 62 L CA 3.187 58.196 54.840 0.282 0.000 0.748 62 L CB -0.390 41.762 42.059 0.156 0.000 0.891 62 L HN 0.408 8.830 8.230 0.321 0.000 0.431 63 Q N -1.419 118.478 119.800 0.161 0.000 2.124 63 Q HA -0.402 4.000 4.340 0.103 0.000 0.202 63 Q C 2.241 178.321 176.000 0.133 0.000 0.977 63 Q CA 3.260 59.137 55.803 0.122 0.000 0.850 63 Q CB -0.680 28.112 28.738 0.091 0.000 0.901 63 Q HN 0.381 8.744 8.270 0.155 0.000 0.429 64 E N 1.363 121.662 120.200 0.166 0.000 2.017 64 E HA -0.352 4.070 4.350 0.121 0.000 0.193 64 E C 2.345 179.071 176.600 0.211 0.000 0.997 64 E CA 2.926 59.428 56.400 0.170 0.000 0.804 64 E CB -0.230 29.576 29.700 0.178 0.000 0.757 64 E HN -0.610 7.859 8.360 0.181 0.000 0.448 65 F N 0.254 120.286 119.950 0.137 0.000 2.126 65 F HA -0.252 4.344 4.527 0.113 0.000 0.299 65 F C 1.182 177.025 175.800 0.072 0.000 1.096 65 F CA 2.974 61.045 58.000 0.118 0.000 1.255 65 F CB 0.348 39.465 39.000 0.195 0.000 0.997 65 F HN -0.266 8.313 8.300 0.464 0.000 0.479 66 L N -5.966 115.289 121.223 0.054 0.000 2.376 66 L HA -0.187 4.122 4.340 -0.051 0.000 0.219 66 L C 1.385 178.301 176.870 0.076 0.000 1.133 66 L CA 1.765 56.613 54.840 0.014 0.000 0.816 66 L CB -0.682 41.390 42.059 0.021 0.000 0.933 66 L HN 0.457 8.696 8.230 0.195 0.108 0.449 67 T N 1.007 115.592 114.554 0.051 0.000 2.701 67 T HA -0.274 4.095 4.350 0.031 0.000 0.263 67 T C -0.530 174.159 174.700 -0.019 0.000 1.040 67 T CA 4.689 66.805 62.100 0.027 0.000 1.147 67 T CB 0.443 69.333 68.868 0.037 0.000 0.865 67 T HN -0.586 7.529 8.240 0.065 0.164 0.426 68 N N -1.421 117.256 118.700 -0.039 0.000 2.571 68 N HA 0.666 5.533 4.740 -0.108 -0.192 0.286 68 N C -2.237 173.185 175.510 -0.146 0.000 1.138 68 N CA -2.648 50.352 53.050 -0.082 0.000 0.859 68 N CB 1.975 40.432 38.487 -0.049 0.000 1.414 68 N HN -0.790 7.581 8.380 -0.015 0.000 0.529 69 P HA -0.005 3.969 4.420 -0.819 -0.045 0.217 69 P C 1.044 178.259 177.300 -0.143 0.000 1.154 69 P CA 1.830 64.561 63.100 -0.614 0.000 0.841 69 P CB 0.845 31.900 31.700 -1.076 0.000 0.788 70 K N -1.729 118.632 120.400 -0.065 0.000 2.365 70 K HA 0.045 4.592 4.320 0.068 -0.186 0.199 70 K C 2.096 178.713 176.600 0.029 0.000 1.045 70 K CA 2.330 58.629 56.287 0.019 0.000 0.962 70 K CB -0.541 31.966 32.500 0.012 0.000 0.759 70 K HN -0.170 8.017 8.250 -0.106 0.000 0.469 71 A N -0.241 122.587 122.820 0.014 0.000 1.898 71 A HA -0.100 4.241 4.320 0.034 0.000 0.214 71 A C 1.725 179.349 177.584 0.066 0.000 1.183 71 A CA 2.490 54.547 52.037 0.033 0.000 0.622 71 A CB -0.498 18.513 19.000 0.018 0.000 0.824 71 A HN -0.522 7.780 8.150 -0.017 -0.163 0.444 72 V N -2.372 117.599 119.914 0.095 0.000 2.244 72 V HA -0.373 3.820 4.120 0.121 0.000 0.244 72 V C 0.978 177.121 176.094 0.082 0.000 1.042 72 V CA 2.980 65.364 62.300 0.140 0.000 1.006 72 V CB 0.535 32.510 31.823 0.255 0.000 0.641 72 V HN -0.716 7.516 8.190 0.069 0.000 0.446 73 V N -0.279 119.719 119.914 0.140 0.000 2.304 73 V HA 0.001 4.083 4.120 -0.064 0.000 0.262 73 V C -1.902 174.262 176.094 0.116 0.000 1.061 73 V CA -1.122 61.215 62.300 0.063 0.000 0.872 73 V CB -0.679 31.221 31.823 0.128 0.000 1.077 73 V HN -0.097 8.242 8.190 0.248 0.000 0.480 74 K N 8.445 128.900 120.400 0.092 0.000 2.294 74 K HA -0.084 4.509 4.320 0.075 -0.229 0.288 74 K C 0.718 177.368 176.600 0.084 0.000 1.072 74 K CA 0.543 56.879 56.287 0.082 0.000 0.960 74 K CB -0.658 31.885 32.500 0.072 0.000 1.043 74 K HN 0.273 8.576 8.250 0.088 0.000 0.455 75 G N 5.289 114.139 108.800 0.084 0.000 2.164 75 G HA2 -0.368 3.637 3.960 0.075 0.000 0.212 75 G HA3 -0.368 3.640 3.960 0.080 0.000 0.212 75 G C -0.914 174.057 174.900 0.118 0.000 1.031 75 G CA -0.304 44.848 45.100 0.087 0.000 0.730 75 G HN 0.254 8.593 8.290 0.081 0.000 0.501 76 T N 0.543 115.187 114.554 0.149 0.000 2.919 76 T HA -0.018 4.457 4.350 0.210 0.000 0.302 76 T C 0.088 174.884 174.700 0.161 0.000 1.031 76 T CA -0.515 61.704 62.100 0.198 0.000 1.127 76 T CB 1.131 70.177 68.868 0.296 0.000 0.952 76 T HN -0.653 7.672 8.240 0.142 0.000 0.540 77 K N 4.718 125.222 120.400 0.174 0.000 2.589 77 K HA -0.100 4.283 4.320 0.105 0.000 0.192 77 K C 0.106 176.786 176.600 0.133 0.000 1.029 77 K CA 0.495 56.865 56.287 0.139 0.000 1.031 77 K CB -0.323 32.258 32.500 0.135 0.000 0.821 77 K HN 0.044 8.424 8.250 0.217 0.000 0.502 78 M N 1.791 121.484 119.600 0.156 0.000 2.266 78 M HA -0.011 4.534 4.480 0.107 0.000 0.340 78 M C -1.168 175.192 176.300 0.100 0.000 1.486 78 M CA -0.127 55.252 55.300 0.131 0.000 1.209 78 M CB -0.013 32.694 32.600 0.179 0.000 1.714 78 M HN -0.782 7.509 8.290 0.183 0.109 0.459 79 A N 9.346 132.219 122.820 0.089 0.000 2.990 79 A HA 0.042 4.389 4.320 0.046 0.000 0.282 79 A C -1.810 175.847 177.584 0.122 0.000 1.688 79 A CA -0.164 51.915 52.037 0.071 0.000 1.391 79 A CB -1.519 17.509 19.000 0.047 0.000 1.112 79 A HN 0.564 8.762 8.150 0.080 0.000 0.588 80 F N 3.761 123.669 119.950 -0.069 0.000 2.557 80 F HA 0.150 4.633 4.527 -0.075 0.000 0.316 80 F C -1.643 174.092 175.800 -0.110 0.000 1.141 80 F CA -0.528 57.416 58.000 -0.093 0.000 0.922 80 F CB 3.405 42.334 39.000 -0.119 0.000 1.194 80 F HN -0.582 7.723 8.300 0.103 0.057 0.443 81 A N 5.882 128.279 122.820 -0.705 0.000 1.840 81 A HA -0.103 4.043 4.320 -0.291 0.000 0.214 81 A C -0.918 176.361 177.584 -0.509 0.000 1.198 81 A CA 1.493 53.233 52.037 -0.495 0.000 0.608 81 A CB 0.001 18.768 19.000 -0.387 0.000 0.839 81 A HN 0.457 8.087 8.150 -0.867 0.000 0.443 82 G N -7.047 101.286 108.800 -0.779 0.000 2.384 82 G HA2 0.110 4.178 3.960 -0.098 0.000 0.300 82 G HA3 0.110 4.067 3.960 -0.191 -0.112 0.300 82 G C -2.397 172.415 174.900 -0.147 0.000 1.582 82 G CA -0.125 44.788 45.100 -0.311 0.000 0.875 82 G HN -0.766 6.741 8.290 -1.305 0.000 0.628 83 L N 0.930 122.217 121.223 0.107 0.000 2.288 83 L HA 0.445 4.834 4.340 0.082 0.000 0.283 83 L C -1.027 175.863 176.870 0.033 0.000 1.072 83 L CA -3.372 51.527 54.840 0.098 0.000 0.862 83 L CB 0.135 42.278 42.059 0.140 0.000 1.245 83 L HN 0.669 8.889 8.230 0.169 0.111 0.432 84 P HA -0.071 4.347 4.420 -0.004 0.000 0.218 84 P C 0.405 177.710 177.300 0.009 0.000 1.152 84 P CA 1.200 64.298 63.100 -0.003 0.000 0.826 84 P CB 0.151 31.840 31.700 -0.019 0.000 0.790 85 K N -0.498 119.910 120.400 0.013 0.000 2.339 85 K HA 0.041 4.369 4.320 0.013 0.000 0.286 85 K C 0.786 177.400 176.600 0.024 0.000 1.050 85 K CA -0.655 55.641 56.287 0.016 0.000 0.956 85 K CB 0.199 32.707 32.500 0.013 0.000 0.990 85 K HN -0.186 8.073 8.250 0.013 0.000 0.475 86 I N 6.764 127.348 120.570 0.023 0.000 2.194 86 I HA -0.529 3.661 4.170 0.033 0.000 0.246 86 I C 1.070 177.204 176.117 0.028 0.000 1.093 86 I CA 2.841 64.158 61.300 0.028 0.000 1.355 86 I CB -0.026 37.989 38.000 0.025 0.000 1.046 86 I HN 0.834 9.056 8.210 0.019 0.000 0.413 87 E N -2.152 118.062 120.200 0.023 0.000 2.049 87 E HA -0.405 3.958 4.350 0.022 0.000 0.198 87 E C 2.588 179.203 176.600 0.024 0.000 1.007 87 E CA 3.882 60.294 56.400 0.021 0.000 0.809 87 E CB -1.359 28.350 29.700 0.016 0.000 0.749 87 E HN 0.539 8.910 8.360 0.020 0.000 0.450 88 D N -0.803 119.612 120.400 0.025 0.000 2.123 88 D HA -0.269 4.386 4.640 0.024 0.000 0.196 88 D C 2.517 178.840 176.300 0.037 0.000 0.992 88 D CA 4.006 58.023 54.000 0.029 0.000 0.833 88 D CB -0.341 40.477 40.800 0.031 0.000 0.954 88 D HN -0.295 8.088 8.370 0.023 0.000 0.455 89 R N -0.760 119.764 120.500 0.041 0.000 2.080 89 R HA -0.514 3.853 4.340 0.045 0.000 0.236 89 R C 2.277 178.606 176.300 0.048 0.000 1.137 89 R CA 3.593 59.721 56.100 0.046 0.000 0.943 89 R CB -0.237 30.093 30.300 0.050 0.000 0.846 89 R HN -0.496 7.797 8.270 0.038 0.000 0.431 90 A N -1.108 121.738 122.820 0.043 0.000 1.908 90 A HA -0.364 3.983 4.320 0.046 0.000 0.218 90 A C 1.660 179.272 177.584 0.047 0.000 1.181 90 A CA 3.235 55.297 52.037 0.043 0.000 0.627 90 A CB -0.608 18.413 19.000 0.035 0.000 0.818 90 A HN 0.490 8.664 8.150 0.039 0.000 0.445 91 N N -0.690 118.036 118.700 0.043 0.000 2.025 91 N HA -0.391 4.377 4.740 0.047 0.000 0.194 91 N C 2.242 177.799 175.510 0.078 0.000 1.044 91 N CA 3.110 56.188 53.050 0.047 0.000 0.851 91 N CB -0.073 38.430 38.487 0.027 0.000 1.036 91 N HN -0.215 8.187 8.380 0.037 0.000 0.422 92 L N 0.383 121.655 121.223 0.081 0.000 2.017 92 L HA -0.332 4.120 4.340 0.187 0.000 0.208 92 L C 1.831 178.786 176.870 0.142 0.000 1.073 92 L CA 3.171 58.091 54.840 0.133 0.000 0.745 92 L CB 0.122 42.236 42.059 0.090 0.000 0.894 92 L HN -0.176 8.089 8.230 0.058 0.000 0.432 93 I N -1.674 118.947 120.570 0.085 0.000 2.286 93 I HA -0.629 3.574 4.170 0.054 0.000 0.248 93 I C 1.526 177.678 176.117 0.059 0.000 1.115 93 I CA 4.115 65.453 61.300 0.063 0.000 1.392 93 I CB -0.519 37.513 38.000 0.055 0.000 1.065 93 I HN 0.163 8.415 8.210 0.071 0.000 0.418 94 A N 0.896 123.757 122.820 0.068 0.000 1.908 94 A HA -0.297 4.195 4.320 0.040 -0.148 0.218 94 A C 1.979 179.615 177.584 0.086 0.000 1.181 94 A CA 2.871 54.947 52.037 0.064 0.000 0.627 94 A CB -0.807 18.231 19.000 0.064 0.000 0.818 94 A HN -0.189 8.004 8.150 0.072 0.000 0.445 95 Y N -0.359 119.931 120.300 -0.016 0.000 2.181 95 Y HA -0.387 4.129 4.550 -0.057 0.000 0.288 95 Y C 1.753 177.611 175.900 -0.070 0.000 1.146 95 Y CA 3.252 61.323 58.100 -0.049 0.000 1.164 95 Y CB 0.108 38.540 38.460 -0.047 0.000 0.982 95 Y HN -0.561 7.848 8.280 0.214 0.000 0.515 96 L N -2.762 118.423 121.223 -0.064 0.000 2.083 96 L HA -0.457 3.739 4.340 -0.239 0.000 0.209 96 L C 1.319 178.118 176.870 -0.119 0.000 1.083 96 L CA 2.993 57.757 54.840 -0.127 0.000 0.752 96 L CB -0.419 41.619 42.059 -0.034 0.000 0.899 96 L HN 0.242 8.530 8.230 0.096 0.000 0.433 97 E N -3.442 116.718 120.200 -0.066 0.000 2.106 97 E HA -0.273 4.215 4.350 -0.046 -0.165 0.192 97 E C 2.816 179.365 176.600 -0.084 0.000 0.984 97 E CA 1.941 58.309 56.400 -0.053 0.000 0.806 97 E CB 0.047 29.737 29.700 -0.016 0.000 0.750 97 E HN -0.181 8.162 8.360 -0.029 0.000 0.458 98 G N -1.254 107.475 108.800 -0.117 0.000 2.418 98 G HA2 -0.243 3.659 3.960 -0.096 0.000 0.217 98 G HA3 -0.243 3.621 3.960 -0.160 0.000 0.217 98 G C 1.075 175.838 174.900 -0.228 0.000 1.158 98 G CA 1.018 46.025 45.100 -0.154 0.000 0.771 98 G HN -0.338 7.890 8.290 -0.104 0.000 0.545 99 Q N 1.894 121.477 119.800 -0.360 0.000 3.247 99 Q HA 0.174 4.355 4.340 -0.266 0.000 0.326 99 Q C -1.308 174.580 176.000 -0.186 0.000 1.402 99 Q CA -0.897 54.709 55.803 -0.329 0.000 0.994 99 Q CB -2.450 25.960 28.738 -0.547 0.000 1.647 99 Q HN -0.019 7.998 8.270 -0.423 0.000 0.523 100 Q N 0.000 119.727 119.800 -0.121 0.000 2.315 100 Q HA 0.000 4.302 4.340 -0.063 0.000 0.214 100 Q CA 0.000 55.762 55.803 -0.069 0.000 1.022 100 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 100 Q HN 0.000 8.095 8.270 -0.129 0.098 0.481