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 1ekz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEGDKKSPI SQVHEIGIKR NMTVHFKVLR EEGPAHMKNF ITACIVGSIV DATA SEQUENCE TEGEGNGKKV SKKRAAEKML VELQKL 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 4.476 4.480 -0.007 0.000 0.000 1 M C 0.000 176.295 176.300 -0.009 0.000 0.000 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.000 1 M CB 0.000 32.596 32.600 -0.007 0.000 0.000 2 D N 1.088 121.482 120.400 -0.009 0.000 2.904 2 D HA 0.216 4.850 4.640 -0.010 0.000 0.290 2 D C -0.914 175.380 176.300 -0.009 0.000 1.180 2 D CA -0.011 53.983 54.000 -0.010 0.000 1.065 2 D CB 0.967 41.759 40.800 -0.013 0.000 1.386 2 D HN 0.090 8.455 8.370 -0.009 0.000 0.599 3 E N 0.164 120.358 120.200 -0.009 0.000 2.121 3 E HA 0.151 4.497 4.350 -0.007 0.000 0.194 3 E C 0.167 176.762 176.600 -0.008 0.000 0.940 3 E CA -0.032 56.364 56.400 -0.008 0.000 0.884 3 E CB 0.514 30.210 29.700 -0.007 0.000 0.874 3 E HN 0.255 8.609 8.360 -0.011 0.000 0.471 4 G N 2.613 111.408 108.800 -0.009 0.000 3.224 4 G HA2 -0.142 3.812 3.960 -0.011 0.000 0.684 4 G HA3 -0.142 3.813 3.960 -0.008 0.000 0.684 4 G C -0.918 173.977 174.900 -0.008 0.000 1.180 4 G CA 0.026 45.120 45.100 -0.009 0.000 1.099 4 G HN -0.144 8.140 8.290 -0.011 0.000 0.476 5 D N 0.913 121.307 120.400 -0.009 0.000 2.799 5 D HA 0.118 4.754 4.640 -0.006 0.000 0.267 5 D C 0.378 176.675 176.300 -0.006 0.000 1.468 5 D CA 0.171 54.166 54.000 -0.008 0.000 1.077 5 D CB 1.551 42.346 40.800 -0.009 0.000 1.065 5 D HN 0.000 8.364 8.370 -0.011 0.000 0.359 6 K N -1.368 119.028 120.400 -0.008 0.000 3.183 6 K HA 0.043 4.360 4.320 -0.005 0.000 0.233 6 K C -0.671 175.924 176.600 -0.008 0.000 2.202 6 K CA 0.301 56.584 56.287 -0.006 0.000 1.490 6 K CB 2.185 34.684 32.500 -0.003 0.000 2.493 6 K HN -0.044 8.200 8.250 -0.010 0.000 0.551 7 K N -2.097 118.297 120.400 -0.010 0.000 2.547 7 K HA 0.133 4.443 4.320 -0.016 0.000 0.270 7 K C -2.279 174.310 176.600 -0.019 0.000 0.857 7 K CA -0.725 55.554 56.287 -0.013 0.000 0.668 7 K CB 0.998 33.493 32.500 -0.008 0.000 1.337 7 K HN -0.380 7.948 8.250 -0.009 -0.083 0.330 8 S N 0.003 115.689 115.700 -0.023 0.000 2.523 8 S HA 0.344 4.787 4.470 -0.046 0.000 0.275 8 S C 0.279 174.867 174.600 -0.020 0.000 1.281 8 S CA -3.593 54.586 58.200 -0.036 0.000 1.050 8 S CB 1.131 64.302 63.200 -0.047 0.000 0.937 8 S HN 0.324 8.623 8.310 -0.019 0.000 0.492 9 P HA 0.088 4.521 4.420 0.022 0.000 0.219 9 P C 0.766 178.088 177.300 0.038 0.000 1.154 9 P CA 1.459 64.563 63.100 0.006 0.000 0.826 9 P CB 0.553 32.252 31.700 -0.001 0.000 0.795 10 I N -1.643 118.904 120.570 -0.039 0.000 2.145 10 I HA -0.612 3.628 4.170 0.115 0.000 0.244 10 I C 1.711 177.961 176.117 0.221 0.000 1.075 10 I CA 4.222 65.535 61.300 0.022 0.000 1.332 10 I CB -0.481 37.391 38.000 -0.213 0.000 1.033 10 I HN -0.387 7.755 8.210 -0.114 0.000 0.410 11 S N -1.235 114.521 115.700 0.094 0.000 2.351 11 S HA -0.492 4.035 4.470 0.095 0.000 0.220 11 S C 2.076 176.760 174.600 0.139 0.000 1.035 11 S CA 3.879 62.138 58.200 0.097 0.000 1.031 11 S CB -0.652 62.568 63.200 0.033 0.000 0.928 11 S HN -0.256 8.068 8.310 0.024 0.000 0.433 12 Q N 2.847 122.706 119.800 0.097 0.000 2.135 12 Q HA -0.223 4.342 4.340 0.073 -0.181 0.204 12 Q C 2.857 178.921 176.000 0.106 0.000 0.981 12 Q CA 3.001 58.854 55.803 0.084 0.000 0.856 12 Q CB -0.069 28.702 28.738 0.054 0.000 0.902 12 Q HN -0.565 7.747 8.270 0.071 0.000 0.425 13 V N 0.513 120.517 119.914 0.150 0.000 2.295 13 V HA -0.657 3.504 4.120 0.069 0.000 0.246 13 V C 1.700 177.834 176.094 0.065 0.000 1.049 13 V CA 4.921 67.297 62.300 0.127 0.000 1.024 13 V CB -0.254 31.727 31.823 0.264 0.000 0.648 13 V HN 0.711 8.806 8.190 0.170 0.197 0.447 14 H N 0.360 119.500 119.070 0.118 0.000 2.326 14 H HA -0.279 4.312 4.556 0.057 0.000 0.301 14 H C 2.871 178.226 175.328 0.045 0.000 1.081 14 H CA 4.823 60.919 56.048 0.081 0.000 1.334 14 H CB 0.164 29.990 29.762 0.108 0.000 1.385 14 H HN 0.150 8.678 8.280 0.414 0.000 0.504 15 E N 0.189 120.490 120.200 0.169 0.000 2.038 15 E HA -0.372 4.031 4.350 0.088 0.000 0.195 15 E C 2.714 179.344 176.600 0.051 0.000 1.000 15 E CA 3.316 59.770 56.400 0.091 0.000 0.803 15 E CB 0.011 29.754 29.700 0.071 0.000 0.750 15 E HN 0.434 8.803 8.360 0.199 0.110 0.448 16 I N -1.224 119.369 120.570 0.038 0.000 2.286 16 I HA -0.279 3.898 4.170 0.011 0.000 0.245 16 I C 2.545 178.654 176.117 -0.014 0.000 1.104 16 I CA 1.645 62.952 61.300 0.010 0.000 1.397 16 I CB -1.534 36.471 38.000 0.007 0.000 1.072 16 I HN 0.664 8.790 8.210 0.053 0.115 0.417 17 G N 0.559 109.337 108.800 -0.037 0.000 2.440 17 G HA2 -0.317 3.586 3.960 -0.095 0.000 0.218 17 G HA3 -0.317 3.656 3.960 -0.149 -0.103 0.218 17 G C 1.768 176.637 174.900 -0.051 0.000 1.154 17 G CA 2.422 47.469 45.100 -0.087 0.000 0.767 17 G HN 0.490 8.648 8.290 -0.025 0.117 0.552 18 I N 1.683 122.248 120.570 -0.009 0.000 2.277 18 I HA -0.335 3.836 4.170 0.002 0.000 0.243 18 I C 1.481 177.602 176.117 0.007 0.000 1.094 18 I CA 3.166 64.473 61.300 0.011 0.000 1.393 18 I CB -0.035 37.992 38.000 0.045 0.000 1.078 18 I HN 0.212 8.319 8.210 0.011 0.110 0.417 19 K N -1.928 118.478 120.400 0.011 0.000 2.152 19 K HA -0.243 4.083 4.320 0.010 0.000 0.206 19 K C 1.374 177.973 176.600 -0.002 0.000 1.048 19 K CA 2.284 58.575 56.287 0.007 0.000 0.933 19 K CB 0.091 32.597 32.500 0.011 0.000 0.721 19 K HN -0.143 8.009 8.250 0.018 0.109 0.447 20 R N -4.122 116.372 120.500 -0.010 0.000 1.986 20 R HA 0.037 4.370 4.340 -0.012 0.000 0.208 20 R C 0.130 176.418 176.300 -0.022 0.000 1.376 20 R CA 0.937 57.027 56.100 -0.016 0.000 1.075 20 R CB 2.264 32.551 30.300 -0.023 0.000 0.925 20 R HN 0.109 8.249 8.270 -0.012 0.123 0.475 21 N N -1.503 117.176 118.700 -0.034 0.000 3.884 21 N HA -0.032 4.688 4.740 -0.034 0.000 0.110 21 N C -2.294 173.177 175.510 -0.065 0.000 0.959 21 N CA 0.452 53.478 53.050 -0.040 0.000 2.629 21 N CB 0.563 39.032 38.487 -0.030 0.000 1.472 21 N HN -0.292 8.063 8.380 -0.042 0.000 0.776 22 M N 0.629 120.173 119.600 -0.093 0.000 2.267 22 M HA 0.385 4.783 4.480 -0.136 0.000 0.289 22 M C -1.660 174.501 176.300 -0.232 0.000 1.043 22 M CA -0.886 54.325 55.300 -0.148 0.000 0.928 22 M CB 4.090 36.601 32.600 -0.148 0.000 1.613 22 M HN 0.627 8.736 8.290 -0.084 0.132 0.450 23 T N 2.843 117.215 114.554 -0.303 0.000 2.775 23 T HA -0.052 4.077 4.350 -0.368 0.000 0.281 23 T C -0.329 173.816 174.700 -0.925 0.000 0.908 23 T CA -0.115 61.656 62.100 -0.548 0.000 1.123 23 T CB -0.717 67.843 68.868 -0.513 0.000 0.879 23 T HN 0.390 8.531 8.240 -0.247 -0.050 0.547 24 V N 8.432 127.877 119.914 -0.782 0.000 2.387 24 V HA -0.083 3.561 4.120 -0.792 0.000 0.260 24 V C -0.594 175.069 176.094 -0.718 0.000 1.054 24 V CA 0.348 62.126 62.300 -0.871 0.000 0.967 24 V CB -0.579 30.588 31.823 -1.093 0.000 1.036 24 V HN 0.022 7.879 8.190 -0.555 0.000 0.481 25 H N 8.282 126.967 119.070 -0.641 0.000 2.689 25 H HA 0.358 4.779 4.556 -0.224 0.000 0.346 25 H C -1.675 173.307 175.328 -0.578 0.000 1.037 25 H CA -2.327 53.471 56.048 -0.417 0.000 1.234 25 H CB 2.182 31.831 29.762 -0.188 0.000 1.572 25 H HN 0.546 8.352 8.280 -0.790 0.000 0.524 26 F N 2.915 122.968 119.950 0.172 0.000 2.450 26 F HA 0.717 5.425 4.527 0.081 -0.132 0.332 26 F C -0.058 175.792 175.800 0.083 0.000 1.093 26 F CA -0.761 57.301 58.000 0.103 0.000 1.003 26 F CB 2.567 41.624 39.000 0.095 0.000 1.151 26 F HN 0.438 8.886 8.300 0.247 0.000 0.474 27 K N 0.155 120.693 120.400 0.229 0.000 2.533 27 K HA 0.338 4.745 4.320 0.144 0.000 0.284 27 K C -2.902 173.774 176.600 0.127 0.000 1.025 27 K CA -1.720 54.654 56.287 0.145 0.000 0.900 27 K CB 4.413 36.970 32.500 0.095 0.000 1.519 27 K HN 0.896 9.286 8.250 0.234 0.000 0.432 28 V N -0.707 119.269 119.914 0.104 0.000 2.823 28 V HA 0.674 5.059 4.120 0.110 -0.199 0.312 28 V C 0.593 176.739 176.094 0.085 0.000 1.072 28 V CA -1.278 61.085 62.300 0.106 0.000 0.937 28 V CB 2.189 34.088 31.823 0.126 0.000 1.013 28 V HN 0.179 8.423 8.190 0.092 0.000 0.430 29 L N 2.841 124.115 121.223 0.084 0.000 2.463 29 L HA 0.228 4.598 4.340 0.049 0.000 0.219 29 L C 0.002 176.905 176.870 0.054 0.000 1.088 29 L CA 0.778 55.654 54.840 0.060 0.000 0.849 29 L CB 0.501 42.592 42.059 0.053 0.000 1.012 29 L HN 0.007 8.295 8.230 0.097 0.000 0.468 30 R N -1.999 118.547 120.500 0.076 0.000 2.771 30 R HA 0.173 4.529 4.340 0.026 0.000 0.274 30 R C -0.931 175.414 176.300 0.075 0.000 0.987 30 R CA -0.828 55.302 56.100 0.051 0.000 0.908 30 R CB 2.654 32.976 30.300 0.036 0.000 1.213 30 R HN -0.350 7.984 8.270 0.106 0.000 0.468 31 E N -0.861 119.343 120.200 0.007 0.000 3.611 31 E HA -0.438 3.864 4.350 -0.080 0.000 0.238 31 E C -0.607 176.053 176.600 0.100 0.000 1.468 31 E CA 1.480 57.877 56.400 -0.006 0.000 2.235 31 E CB -0.128 29.479 29.700 -0.155 0.000 2.090 31 E HN 0.279 8.626 8.360 -0.022 0.000 0.483 32 E N -1.551 118.847 120.200 0.330 0.000 5.214 32 E HA -0.371 4.331 4.350 0.586 0.000 0.185 32 E C -0.413 176.157 176.600 -0.050 0.000 1.449 32 E CA 1.206 57.791 56.400 0.308 0.000 2.396 32 E CB 0.200 30.045 29.700 0.242 0.000 2.017 32 E HN 0.095 8.813 8.360 0.597 0.000 0.486 33 G N -2.022 106.793 108.800 0.025 0.000 2.295 33 G HA2 -0.149 3.802 3.960 -0.015 0.000 0.195 33 G HA3 -0.149 3.733 3.960 -0.129 0.000 0.195 33 G C -2.005 172.910 174.900 0.024 0.000 1.269 33 G CA -0.221 44.858 45.100 -0.035 0.000 1.170 33 G HN 0.146 8.493 8.290 0.095 0.000 0.511 34 P HA 0.058 4.502 4.420 0.039 0.000 0.200 34 P C 0.253 177.603 177.300 0.084 0.000 1.198 34 P CA 1.248 64.371 63.100 0.037 0.000 0.892 34 P CB 0.477 32.187 31.700 0.017 0.000 0.724 35 A N 0.471 123.347 122.820 0.093 0.000 2.993 35 A HA -0.078 4.307 4.320 0.110 0.000 0.281 35 A C -0.831 176.948 177.584 0.326 0.000 1.847 35 A CA 0.633 52.759 52.037 0.147 0.000 1.470 35 A CB -1.132 17.939 19.000 0.118 0.000 1.028 35 A HN 0.050 8.236 8.150 0.059 0.000 0.604 36 H N 2.799 121.901 119.070 0.053 0.000 3.054 36 H HA 0.135 4.750 4.556 0.098 0.000 0.271 36 H C -1.416 173.949 175.328 0.063 0.000 1.551 36 H CA -0.250 55.851 56.048 0.088 0.000 1.196 36 H CB 2.694 32.532 29.762 0.127 0.000 1.867 36 H HN 0.096 8.469 8.280 0.201 0.027 0.637 37 M N 2.318 121.967 119.600 0.081 0.000 1.980 37 M HA 0.151 4.622 4.480 -0.015 0.000 0.282 37 M C -1.411 174.833 176.300 -0.095 0.000 0.878 37 M CA -0.989 54.288 55.300 -0.038 0.000 0.900 37 M CB 1.149 33.676 32.600 -0.121 0.000 1.577 37 M HN 0.111 8.469 8.290 0.113 0.000 0.396 38 K N 4.479 124.865 120.400 -0.023 0.000 2.281 38 K HA -0.250 4.193 4.320 0.038 -0.101 0.255 38 K C -0.780 175.710 176.600 -0.184 0.000 1.300 38 K CA 1.298 57.562 56.287 -0.039 0.000 1.289 38 K CB -1.199 31.289 32.500 -0.021 0.000 0.778 38 K HN 0.333 8.570 8.250 0.018 0.023 0.500 39 N N 0.151 118.664 118.700 -0.312 0.000 3.593 39 N HA 0.194 4.763 4.740 -0.285 0.000 0.357 39 N C -0.967 174.283 175.510 -0.433 0.000 1.518 39 N CA -0.499 52.236 53.050 -0.524 0.000 0.823 39 N CB 2.312 40.260 38.487 -0.897 0.000 2.346 39 N HN -0.439 7.836 8.380 -0.175 0.000 0.521 40 F N -4.444 115.524 119.950 0.031 0.000 2.538 40 F HA -0.486 4.073 4.527 0.026 -0.017 0.738 40 F C -0.979 174.841 175.800 0.035 0.000 0.485 40 F CA 3.193 61.213 58.000 0.034 0.000 0.736 40 F CB -1.360 37.669 39.000 0.050 0.000 1.600 40 F HN 0.444 8.391 8.300 -0.588 0.000 0.275 41 I N -0.242 120.482 120.570 0.257 0.000 2.833 41 I HA 0.249 4.489 4.170 0.118 0.000 0.286 41 I C -1.199 174.988 176.117 0.117 0.000 1.287 41 I CA -1.694 59.694 61.300 0.147 0.000 1.046 41 I CB -1.655 36.424 38.000 0.132 0.000 1.612 41 I HN -0.358 8.060 8.210 0.346 0.000 0.585 42 T N 7.007 121.613 114.554 0.087 0.000 2.729 42 T HA 0.220 4.769 4.350 0.105 -0.136 0.296 42 T C -1.147 173.618 174.700 0.108 0.000 0.928 42 T CA 0.338 62.492 62.100 0.090 0.000 1.045 42 T CB 0.341 69.240 68.868 0.053 0.000 0.902 42 T HN -0.130 8.150 8.240 0.067 0.000 0.500 43 A N 7.308 130.201 122.820 0.122 0.000 2.320 43 A HA 0.730 5.251 4.320 0.101 -0.141 0.334 43 A C -2.006 175.668 177.584 0.150 0.000 1.147 43 A CA -2.306 49.798 52.037 0.111 0.000 0.820 43 A CB 3.469 22.514 19.000 0.076 0.000 1.218 43 A HN 1.210 9.329 8.150 0.123 0.105 0.482 44 C N 0.039 119.407 119.300 0.113 0.000 2.441 44 C HA 0.793 5.390 4.460 -0.010 -0.143 0.318 44 C C -1.420 173.510 174.990 -0.099 0.000 1.222 44 C CA -1.200 57.832 59.018 0.024 0.000 1.474 44 C CB 3.164 30.996 27.740 0.153 0.000 2.125 44 C HN 0.976 9.135 8.230 0.086 0.123 0.479 45 I N 3.287 123.739 120.570 -0.196 0.000 2.493 45 I HA 0.516 4.618 4.170 -0.114 0.000 0.298 45 I C -2.467 173.478 176.117 -0.287 0.000 0.998 45 I CA -2.108 59.093 61.300 -0.165 0.000 1.137 45 I CB 3.187 41.137 38.000 -0.083 0.000 1.310 45 I HN 1.015 8.952 8.210 -0.274 0.109 0.445 46 V N 5.664 125.442 119.914 -0.227 0.000 3.078 46 V HA 0.737 4.889 4.120 -0.390 -0.266 0.311 46 V C -0.514 175.465 176.094 -0.193 0.000 1.138 46 V CA -3.458 58.681 62.300 -0.267 0.000 1.007 46 V CB 4.432 36.128 31.823 -0.211 0.000 1.045 46 V HN 0.807 8.903 8.190 -0.155 0.000 0.432 47 G N 3.630 112.312 108.800 -0.197 0.000 2.894 47 G HA2 -0.094 3.798 3.960 -0.113 0.000 0.265 47 G HA3 -0.094 3.792 3.960 -0.123 0.000 0.265 47 G C -1.060 173.786 174.900 -0.090 0.000 0.735 47 G CA 1.651 46.674 45.100 -0.128 0.000 2.064 47 G HN 0.455 8.678 8.290 -0.246 -0.080 0.590 48 S N 1.077 116.729 115.700 -0.080 0.000 1.610 48 S HA 0.063 4.505 4.470 -0.046 0.000 0.134 48 S C -1.445 173.126 174.600 -0.049 0.000 0.563 48 S CA 0.897 59.063 58.200 -0.056 0.000 1.548 48 S CB 1.327 64.494 63.200 -0.055 0.000 0.843 48 S HN 0.428 8.621 8.310 -0.088 0.064 0.275 49 I N -2.713 117.822 120.570 -0.058 0.000 3.339 49 I HA 0.377 4.526 4.170 -0.035 0.000 0.318 49 I C -2.529 173.556 176.117 -0.052 0.000 1.300 49 I CA -0.871 60.402 61.300 -0.044 0.000 0.906 49 I CB 3.364 41.344 38.000 -0.033 0.000 1.317 49 I HN -0.645 7.519 8.210 -0.077 0.000 0.492 50 V N -1.763 118.130 119.914 -0.035 0.000 3.001 50 V HA 0.640 4.841 4.120 -0.052 -0.112 0.314 50 V C -0.804 175.282 176.094 -0.013 0.000 1.099 50 V CA -1.260 61.022 62.300 -0.031 0.000 0.989 50 V CB 3.265 35.077 31.823 -0.018 0.000 1.040 50 V HN 0.028 8.204 8.190 -0.025 0.000 0.434 51 T N 4.925 119.479 114.554 0.000 0.000 3.050 51 T HA 0.336 4.696 4.350 0.017 0.000 0.310 51 T C -1.419 173.307 174.700 0.042 0.000 0.978 51 T CA -0.596 61.518 62.100 0.022 0.000 1.013 51 T CB 1.859 70.746 68.868 0.032 0.000 1.000 51 T HN 0.967 9.102 8.240 -0.005 0.102 0.447 52 E N 7.293 127.516 120.200 0.038 0.000 2.313 52 E HA 0.034 4.418 4.350 0.057 0.000 0.272 52 E C -0.475 176.155 176.600 0.051 0.000 1.038 52 E CA 0.109 56.537 56.400 0.048 0.000 0.863 52 E CB 1.315 31.039 29.700 0.039 0.000 1.060 52 E HN 0.505 8.883 8.360 0.029 0.000 0.402 53 G N 3.984 112.820 108.800 0.059 0.000 2.824 53 G HA2 0.343 4.328 3.960 0.042 0.000 0.288 53 G HA3 0.343 4.333 3.960 0.051 0.000 0.288 53 G C -1.240 173.689 174.900 0.050 0.000 1.554 53 G CA 0.043 45.173 45.100 0.049 0.000 1.107 53 G HN -0.116 8.214 8.290 0.066 0.000 0.566 54 E N 5.117 125.347 120.200 0.049 0.000 2.614 54 E HA -0.070 4.501 4.350 0.082 -0.172 0.321 54 E C -0.102 176.527 176.600 0.049 0.000 1.354 54 E CA -0.345 56.093 56.400 0.063 0.000 1.469 54 E CB -1.759 27.977 29.700 0.061 0.000 1.197 54 E HN 0.182 8.568 8.360 0.044 0.000 0.497 55 G N -0.279 108.536 108.800 0.025 0.000 2.354 55 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.266 55 G HA3 -0.141 3.828 3.960 -0.039 -0.033 0.266 55 G C -1.597 173.289 174.900 -0.023 0.000 1.242 55 G CA 0.034 45.126 45.100 -0.012 0.000 0.923 55 G HN 0.220 8.461 8.290 0.027 0.065 0.476 56 N N 3.608 122.307 118.700 -0.001 0.000 3.012 56 N HA 0.046 4.808 4.740 0.036 0.000 0.270 56 N C -1.170 174.331 175.510 -0.016 0.000 1.469 56 N CA -0.472 52.595 53.050 0.028 0.000 0.928 56 N CB 0.739 39.278 38.487 0.086 0.000 1.219 56 N HN 0.063 8.444 8.380 0.003 0.000 0.492 57 G N 1.478 110.224 108.800 -0.089 0.000 2.368 57 G HA2 -0.070 3.851 3.960 -0.065 0.000 0.303 57 G HA3 -0.070 3.864 3.960 -0.044 0.000 0.303 57 G C -0.737 174.098 174.900 -0.108 0.000 1.590 57 G CA 0.405 45.460 45.100 -0.076 0.000 0.938 57 G HN 0.583 9.263 8.290 -0.164 -0.488 0.675 58 K N 1.496 121.840 120.400 -0.093 0.000 2.360 58 K HA -0.356 3.893 4.320 -0.119 0.000 0.201 58 K C 0.529 177.083 176.600 -0.076 0.000 1.046 58 K CA 2.274 58.505 56.287 -0.092 0.000 0.940 58 K CB -0.315 32.144 32.500 -0.069 0.000 0.748 58 K HN 0.359 8.565 8.250 -0.073 0.000 0.465 59 K N -3.732 116.631 120.400 -0.062 0.000 2.367 59 K HA 0.071 4.361 4.320 -0.050 0.000 0.194 59 K C -0.567 176.003 176.600 -0.051 0.000 1.027 59 K CA 0.219 56.476 56.287 -0.050 0.000 1.075 59 K CB 0.488 32.967 32.500 -0.035 0.000 0.845 59 K HN -0.043 8.108 8.250 -0.058 0.065 0.529 60 V N -2.436 117.441 119.914 -0.061 0.000 3.126 60 V HA 0.190 4.284 4.120 -0.043 0.000 0.314 60 V C -1.370 174.678 176.094 -0.076 0.000 1.138 60 V CA -1.939 60.329 62.300 -0.053 0.000 1.034 60 V CB 2.892 34.694 31.823 -0.035 0.000 1.075 60 V HN -0.380 7.594 8.190 -0.073 0.172 0.442 61 S N -0.546 115.120 115.700 -0.057 0.000 2.881 61 S HA -0.361 4.093 4.470 -0.028 0.000 0.852 61 S C 0.320 174.873 174.600 -0.079 0.000 0.877 61 S CA 1.051 59.213 58.200 -0.063 0.000 1.464 61 S CB -0.157 62.973 63.200 -0.117 0.000 1.049 61 S HN 0.231 8.520 8.310 -0.035 0.000 0.322 62 K N 2.220 122.584 120.400 -0.060 0.000 8.125 62 K HA -0.601 3.640 4.320 -0.131 0.000 0.489 62 K C 0.197 176.707 176.600 -0.150 0.000 0.360 62 K CA 3.705 59.914 56.287 -0.130 0.000 1.963 62 K CB -1.299 31.108 32.500 -0.155 0.000 0.652 62 K HN 0.675 8.914 8.250 -0.018 0.000 0.914 63 K N -1.434 118.899 120.400 -0.113 0.000 1.991 63 K HA -0.357 3.898 4.320 -0.108 0.000 0.207 63 K C 1.481 178.054 176.600 -0.045 0.000 1.045 63 K CA 3.613 59.848 56.287 -0.087 0.000 0.937 63 K CB -0.083 32.374 32.500 -0.071 0.000 0.720 63 K HN -0.258 7.861 8.250 -0.103 0.070 0.438 64 R N -1.808 118.673 120.500 -0.033 0.000 2.091 64 R HA -0.310 4.026 4.340 -0.006 0.000 0.238 64 R C 1.820 178.128 176.300 0.013 0.000 1.136 64 R CA 3.771 59.866 56.100 -0.009 0.000 0.959 64 R CB -0.986 29.309 30.300 -0.009 0.000 0.856 64 R HN 0.488 8.732 8.270 -0.043 0.000 0.437 65 A N -2.449 120.384 122.820 0.022 0.000 1.845 65 A HA -0.240 4.117 4.320 0.062 0.000 0.215 65 A C 1.403 179.053 177.584 0.110 0.000 1.195 65 A CA 2.825 54.903 52.037 0.069 0.000 0.616 65 A CB -0.953 18.104 19.000 0.095 0.000 0.832 65 A HN 0.053 8.204 8.150 0.002 0.000 0.443 66 A N -1.939 120.948 122.820 0.112 0.000 1.902 66 A HA -0.336 4.223 4.320 0.397 0.000 0.217 66 A C 2.200 179.849 177.584 0.109 0.000 1.181 66 A CA 2.983 55.139 52.037 0.198 0.000 0.623 66 A CB -0.970 18.040 19.000 0.018 0.000 0.818 66 A HN -0.091 7.962 8.150 0.030 0.114 0.443 67 E N -1.482 118.746 120.200 0.047 0.000 2.058 67 E HA -0.420 3.950 4.350 0.032 0.000 0.194 67 E C 2.002 178.624 176.600 0.037 0.000 0.997 67 E CA 3.514 59.933 56.400 0.032 0.000 0.801 67 E CB -0.081 29.626 29.700 0.012 0.000 0.746 67 E HN 0.270 8.533 8.360 0.022 0.110 0.450 68 K N -0.756 119.667 120.400 0.039 0.000 2.032 68 K HA -0.309 4.025 4.320 0.024 0.000 0.209 68 K C 2.230 178.851 176.600 0.036 0.000 1.048 68 K CA 3.343 59.650 56.287 0.033 0.000 0.927 68 K CB -0.293 32.227 32.500 0.033 0.000 0.712 68 K HN -0.318 7.957 8.250 0.041 0.000 0.441 69 M N 0.416 120.049 119.600 0.055 0.000 2.149 69 M HA -0.325 4.168 4.480 0.021 0.000 0.261 69 M C 1.999 178.318 176.300 0.032 0.000 1.064 69 M CA 2.708 58.033 55.300 0.042 0.000 1.102 69 M CB -0.481 32.162 32.600 0.070 0.000 1.369 69 M HN -0.470 7.799 8.290 0.077 0.068 0.408 70 L N -0.954 120.297 121.223 0.046 0.000 1.988 70 L HA -0.310 4.046 4.340 0.028 0.000 0.207 70 L C 2.085 178.967 176.870 0.019 0.000 1.071 70 L CA 3.214 58.074 54.840 0.033 0.000 0.744 70 L CB -0.453 41.631 42.059 0.041 0.000 0.893 70 L HN 0.312 8.474 8.230 0.062 0.106 0.433 71 V N -0.639 119.286 119.914 0.019 0.000 2.469 71 V HA -0.465 3.661 4.120 0.010 0.000 0.251 71 V C 1.492 177.591 176.094 0.008 0.000 1.064 71 V CA 3.831 66.138 62.300 0.012 0.000 1.066 71 V CB -0.205 31.625 31.823 0.012 0.000 0.667 71 V HN 0.313 8.409 8.190 0.024 0.108 0.461 72 E N -0.634 119.571 120.200 0.008 0.000 2.042 72 E HA -0.123 4.229 4.350 0.002 0.000 0.189 72 E C 2.445 179.044 176.600 -0.002 0.000 0.974 72 E CA 2.783 59.184 56.400 0.003 0.000 0.806 72 E CB 0.521 30.223 29.700 0.003 0.000 0.769 72 E HN -0.116 8.230 8.360 0.013 0.022 0.451 73 L N -0.017 121.203 121.223 -0.004 0.000 2.187 73 L HA -0.346 3.984 4.340 -0.017 0.000 0.213 73 L C 2.147 179.012 176.870 -0.008 0.000 1.100 73 L CA 2.784 57.617 54.840 -0.012 0.000 0.765 73 L CB -0.076 41.972 42.059 -0.019 0.000 0.904 73 L HN 0.399 8.510 8.230 0.000 0.119 0.437 74 Q N -2.417 117.382 119.800 -0.002 0.000 2.500 74 Q HA -0.238 4.101 4.340 -0.001 0.000 0.213 74 Q C 1.463 177.462 176.000 -0.002 0.000 0.974 74 Q CA 2.575 58.378 55.803 -0.000 0.000 0.918 74 Q CB -0.142 28.599 28.738 0.004 0.000 0.980 74 Q HN 0.125 8.271 8.270 0.002 0.125 0.505 75 K N -2.399 117.999 120.400 -0.003 0.000 2.276 75 K HA -0.034 4.285 4.320 -0.002 0.000 0.198 75 K C -0.462 176.135 176.600 -0.006 0.000 1.052 75 K CA 1.451 57.736 56.287 -0.003 0.000 0.984 75 K CB 1.410 33.909 32.500 -0.002 0.000 0.836 75 K HN -0.253 7.790 8.250 -0.003 0.205 0.490 76 L N 0.000 121.218 121.223 -0.008 0.000 2.949 76 L HA 0.000 4.334 4.340 -0.009 0.000 0.249 76 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 76 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 76 L HN 0.000 8.132 8.230 -0.009 0.093 0.502