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 1d8z_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDSKTNLIVN YLPQNMTQDE FKSLFGSIGD IESCKLVRDK ITGQSLGYGF DATA SEQUENCE VNYSDPNDAD KAINTLNGLK LQTKTIKVSY ARPSSASIR 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 0 M HA 0.000 4.487 4.480 0.011 0.000 0.227 0 M C 0.000 176.309 176.300 0.016 0.000 1.140 0 M CA 0.000 55.308 55.300 0.013 0.000 0.988 0 M CB 0.000 32.609 32.600 0.015 0.000 1.302 1 D N 0.725 121.134 120.400 0.015 0.000 2.401 1 D HA 0.051 4.700 4.640 0.015 0.000 0.254 1 D C -1.155 175.159 176.300 0.025 0.000 1.192 1 D CA 0.552 54.562 54.000 0.016 0.000 0.885 1 D CB 0.361 41.168 40.800 0.013 0.000 1.147 1 D HN 0.041 8.419 8.370 0.013 0.000 0.478 2 S N 3.403 119.122 115.700 0.031 0.000 3.352 2 S HA -0.067 4.430 4.470 0.046 0.000 0.242 2 S C -0.772 173.862 174.600 0.057 0.000 1.075 2 S CA 0.677 58.904 58.200 0.045 0.000 1.026 2 S CB 1.009 64.237 63.200 0.048 0.000 1.009 2 S HN 0.108 8.434 8.310 0.027 0.000 0.429 3 K N 1.445 121.877 120.400 0.053 0.000 5.910 3 K HA -0.198 4.155 4.320 0.056 0.000 0.496 3 K C -2.201 174.460 176.600 0.102 0.000 1.222 3 K CA 0.591 56.918 56.287 0.066 0.000 1.422 3 K CB -0.167 32.365 32.500 0.052 0.000 1.780 3 K HN 0.244 8.520 8.250 0.043 0.000 0.384 4 T N -2.080 112.534 114.554 0.100 0.000 3.378 4 T HA 0.237 4.671 4.350 0.140 0.000 0.359 4 T C -1.475 173.296 174.700 0.118 0.000 1.815 4 T CA -1.636 60.538 62.100 0.123 0.000 1.509 4 T CB -0.452 68.488 68.868 0.121 0.000 1.049 4 T HN -0.062 8.226 8.240 0.080 0.000 0.705 5 N N 2.204 120.983 118.700 0.132 0.000 2.491 5 N HA 0.164 4.971 4.740 0.112 0.000 0.274 5 N C -1.068 174.494 175.510 0.086 0.000 1.023 5 N CA -1.057 52.071 53.050 0.130 0.000 0.902 5 N CB 2.277 40.856 38.487 0.153 0.000 1.267 5 N HN -0.359 8.120 8.380 0.166 0.000 0.503 6 L N 3.346 124.600 121.223 0.051 0.000 2.490 6 L HA 0.333 4.576 4.340 -0.162 0.000 0.256 6 L C -2.096 174.803 176.870 0.048 0.000 1.089 6 L CA -0.633 54.166 54.840 -0.068 0.000 0.916 6 L CB 1.040 42.970 42.059 -0.215 0.000 1.188 6 L HN 0.725 9.021 8.230 0.110 0.000 0.476 7 I N 4.218 124.853 120.570 0.109 0.000 2.342 7 I HA 0.239 4.555 4.170 0.244 0.000 0.291 7 I C -2.333 173.796 176.117 0.019 0.000 1.010 7 I CA -1.524 59.874 61.300 0.164 0.000 1.308 7 I CB 2.067 40.237 38.000 0.284 0.000 1.400 7 I HN 0.413 8.767 8.210 0.088 -0.091 0.488 8 V N 7.958 127.843 119.914 -0.049 0.000 2.713 8 V HA 0.154 4.307 4.120 0.054 0.000 0.307 8 V C -0.802 175.277 176.094 -0.026 0.000 1.052 8 V CA -2.098 60.190 62.300 -0.020 0.000 0.967 8 V CB 1.265 33.072 31.823 -0.026 0.000 1.019 8 V HN 0.103 8.247 8.190 -0.076 0.000 0.459 9 N N 1.194 119.941 118.700 0.079 0.000 2.972 9 N HA 0.327 5.086 4.740 0.032 0.000 0.262 9 N C -0.904 174.732 175.510 0.209 0.000 1.478 9 N CA -0.708 52.391 53.050 0.082 0.000 0.841 9 N CB 3.686 42.214 38.487 0.068 0.000 1.512 9 N HN -0.364 8.107 8.380 0.151 0.000 0.548 10 Y N -5.581 114.720 120.300 0.002 0.000 3.477 10 Y HA -0.451 4.100 4.550 0.002 0.000 0.216 10 Y C -1.176 174.726 175.900 0.004 0.000 1.296 10 Y CA 1.017 59.120 58.100 0.006 0.000 1.535 10 Y CB -2.363 36.107 38.460 0.017 0.000 1.482 10 Y HN -0.079 8.057 8.280 -0.241 0.000 0.597 11 L N -0.384 120.864 121.223 0.042 0.000 2.349 11 L HA 0.112 4.493 4.340 0.068 0.000 0.275 11 L C -0.895 175.985 176.870 0.016 0.000 1.115 11 L CA -1.635 53.211 54.840 0.010 0.000 0.820 11 L CB -0.330 41.651 42.059 -0.129 0.000 1.135 11 L HN -0.895 7.203 8.230 -0.029 0.115 0.445 12 P HA 0.119 4.561 4.420 0.037 0.000 0.276 12 P C -0.462 176.843 177.300 0.009 0.000 1.244 12 P CA -0.982 62.138 63.100 0.034 0.000 0.801 12 P CB 0.358 32.087 31.700 0.049 0.000 1.006 13 Q N 1.326 121.129 119.800 0.005 0.000 1.967 13 Q HA -0.499 3.830 4.340 -0.018 0.000 0.210 13 Q C 0.648 176.647 176.000 -0.001 0.000 1.005 13 Q CA 2.924 58.724 55.803 -0.005 0.000 0.862 13 Q CB -0.716 28.022 28.738 -0.001 0.000 0.939 13 Q HN 0.386 8.663 8.270 0.012 0.000 0.417 14 N N -1.318 117.389 118.700 0.011 0.000 2.089 14 N HA -0.325 4.423 4.740 0.013 0.000 0.198 14 N C 0.343 175.868 175.510 0.025 0.000 1.017 14 N CA 1.360 54.420 53.050 0.018 0.000 0.880 14 N CB -0.892 37.610 38.487 0.025 0.000 1.042 14 N HN -0.224 8.164 8.380 0.013 0.000 0.446 15 M N 1.461 121.082 119.600 0.034 0.000 2.240 15 M HA -0.195 4.405 4.480 0.088 -0.068 0.346 15 M C -1.308 175.000 176.300 0.014 0.000 1.236 15 M CA 1.632 56.964 55.300 0.053 0.000 0.986 15 M CB 0.506 33.142 32.600 0.060 0.000 1.786 15 M HN -0.548 7.713 8.290 0.034 0.050 0.457 16 T N 2.974 117.555 114.554 0.044 0.000 2.626 16 T HA 0.165 4.480 4.350 -0.059 0.000 0.285 16 T C -0.317 174.426 174.700 0.072 0.000 1.194 16 T CA -0.807 61.297 62.100 0.006 0.000 1.112 16 T CB 1.942 70.813 68.868 0.005 0.000 1.714 16 T HN -0.197 8.104 8.240 0.102 0.000 0.457 17 Q N 0.835 120.667 119.800 0.055 0.000 2.167 17 Q HA -0.241 4.199 4.340 0.167 0.000 0.202 17 Q C 1.017 177.091 176.000 0.123 0.000 0.970 17 Q CA 3.816 59.682 55.803 0.106 0.000 0.855 17 Q CB 0.132 28.903 28.738 0.055 0.000 0.911 17 Q HN 0.450 8.731 8.270 0.019 0.000 0.438 18 D N -2.292 118.161 120.400 0.088 0.000 2.149 18 D HA -0.301 4.376 4.640 0.062 0.000 0.206 18 D C 1.555 177.911 176.300 0.093 0.000 0.967 18 D CA 3.089 57.132 54.000 0.072 0.000 0.848 18 D CB -1.109 39.719 40.800 0.046 0.000 0.998 18 D HN 0.063 8.454 8.370 0.068 0.019 0.474 19 E N -0.098 120.169 120.200 0.110 0.000 2.347 19 E HA -0.246 4.161 4.350 0.095 0.000 0.196 19 E C 1.078 177.812 176.600 0.225 0.000 1.008 19 E CA 1.905 58.383 56.400 0.129 0.000 0.852 19 E CB -0.045 29.720 29.700 0.109 0.000 0.783 19 E HN 0.216 8.635 8.360 0.097 0.000 0.505 20 F N 0.474 120.457 119.950 0.054 0.000 2.387 20 F HA 0.007 4.619 4.527 0.142 0.000 0.294 20 F C 0.831 176.701 175.800 0.117 0.000 1.093 20 F CA 0.415 58.466 58.000 0.084 0.000 1.420 20 F CB 0.654 39.658 39.000 0.006 0.000 1.086 20 F HN -0.180 8.245 8.300 0.292 0.050 0.531 21 K N 0.464 120.885 120.400 0.035 0.000 2.007 21 K HA -0.397 3.825 4.320 -0.164 0.000 0.206 21 K C 1.952 178.525 176.600 -0.046 0.000 1.047 21 K CA 3.439 59.689 56.287 -0.063 0.000 0.937 21 K CB 0.157 32.657 32.500 0.000 0.000 0.718 21 K HN -0.708 7.530 8.250 0.138 0.095 0.438 22 S N -0.662 115.039 115.700 0.002 0.000 2.368 22 S HA -0.276 4.182 4.470 -0.021 0.000 0.225 22 S C 1.857 176.454 174.600 -0.007 0.000 1.030 22 S CA 3.652 61.850 58.200 -0.004 0.000 0.999 22 S CB -0.334 62.873 63.200 0.011 0.000 0.844 22 S HN -0.599 7.728 8.310 0.029 0.000 0.459 23 L N 1.956 123.200 121.223 0.036 0.000 1.951 23 L HA -0.312 4.018 4.340 -0.016 0.000 0.222 23 L C 2.182 179.008 176.870 -0.074 0.000 1.078 23 L CA 3.133 57.990 54.840 0.029 0.000 0.778 23 L CB -0.539 41.644 42.059 0.207 0.000 0.893 23 L HN -0.775 7.498 8.230 0.071 0.000 0.436 24 F N -5.801 114.037 119.950 -0.186 0.000 2.804 24 F HA 0.130 4.642 4.527 -0.024 0.000 0.303 24 F C 1.839 177.533 175.800 -0.176 0.000 1.154 24 F CA 0.929 58.844 58.000 -0.142 0.000 1.401 24 F CB -0.692 38.174 39.000 -0.225 0.000 1.106 24 F HN -0.654 7.779 8.300 0.221 0.000 0.568 25 G N -0.827 107.949 108.800 -0.039 0.000 2.426 25 G HA2 -0.122 3.766 3.960 -0.119 0.000 0.214 25 G HA3 -0.122 3.869 3.960 -0.071 -0.074 0.214 25 G C 0.904 175.747 174.900 -0.094 0.000 1.156 25 G CA 0.902 45.951 45.100 -0.086 0.000 0.802 25 G HN -0.637 7.474 8.290 -0.030 0.160 0.534 26 S N 1.968 117.620 115.700 -0.080 0.000 2.699 26 S HA 0.093 4.521 4.470 -0.069 0.000 0.251 26 S C -1.071 173.480 174.600 -0.081 0.000 1.179 26 S CA 1.375 59.531 58.200 -0.074 0.000 1.200 26 S CB -1.222 61.942 63.200 -0.060 0.000 0.848 26 S HN -0.324 7.941 8.310 -0.075 0.000 0.472 27 I N -2.111 118.404 120.570 -0.092 0.000 4.881 27 I HA 0.195 4.342 4.170 -0.039 0.000 0.319 27 I C -1.075 175.010 176.117 -0.053 0.000 1.205 27 I CA 0.040 61.311 61.300 -0.048 0.000 1.368 27 I CB 2.091 40.080 38.000 -0.019 0.000 1.484 27 I HN -0.690 7.347 8.210 -0.120 0.101 0.486 28 G N -2.331 106.325 108.800 -0.240 0.000 2.646 28 G HA2 0.096 3.953 3.960 -0.172 0.000 0.291 28 G HA3 0.096 3.743 3.960 -0.523 0.000 0.291 28 G C -2.721 171.882 174.900 -0.494 0.000 1.445 28 G CA -0.510 44.363 45.100 -0.378 0.000 0.814 28 G HN -0.927 7.193 8.290 -0.282 0.000 0.495 29 D N 1.284 121.488 120.400 -0.327 0.000 2.489 29 D HA -0.098 4.420 4.640 -0.204 0.000 0.237 29 D C -0.719 175.408 176.300 -0.288 0.000 1.212 29 D CA 0.184 54.042 54.000 -0.236 0.000 1.058 29 D CB -0.716 40.014 40.800 -0.118 0.000 1.098 29 D HN 0.186 8.421 8.370 -0.224 0.000 0.509 30 I N 5.757 126.105 120.570 -0.370 0.000 2.886 30 I HA -0.480 3.649 4.170 -0.251 -0.109 0.293 30 I C 0.262 176.335 176.117 -0.073 0.000 1.157 30 I CA 1.389 62.548 61.300 -0.234 0.000 1.472 30 I CB -1.323 36.579 38.000 -0.162 0.000 1.492 30 I HN 0.025 7.986 8.210 -0.381 0.021 0.652 31 E N 4.783 124.970 120.200 -0.021 0.000 2.279 31 E HA -0.361 4.082 4.350 -0.009 -0.099 0.205 31 E C 0.159 176.767 176.600 0.014 0.000 1.028 31 E CA 2.475 58.879 56.400 0.007 0.000 0.830 31 E CB 0.307 30.030 29.700 0.038 0.000 0.736 31 E HN -0.000 8.250 8.360 -0.007 0.105 0.478 32 S N -4.918 110.800 115.700 0.029 0.000 2.561 32 S HA 0.073 4.556 4.470 0.021 0.000 0.292 32 S C -1.753 172.884 174.600 0.061 0.000 1.107 32 S CA 0.279 58.501 58.200 0.036 0.000 0.969 32 S CB 1.061 64.284 63.200 0.038 0.000 1.150 32 S HN -0.711 7.583 8.310 0.044 0.042 0.451 33 C N 6.453 125.784 119.300 0.051 0.000 2.396 33 C HA 0.250 4.859 4.460 0.105 -0.086 0.359 33 C C -0.889 174.189 174.990 0.146 0.000 1.307 33 C CA -0.981 58.089 59.018 0.087 0.000 2.392 33 C CB 2.633 30.387 27.740 0.025 0.000 2.245 33 C HN 0.592 8.841 8.230 0.030 0.000 0.615 34 K N -0.606 119.936 120.400 0.238 0.000 2.788 34 K HA 0.146 4.554 4.320 0.146 0.000 0.247 34 K C -1.750 174.966 176.600 0.192 0.000 1.442 34 K CA 0.473 56.885 56.287 0.208 0.000 0.859 34 K CB 0.601 33.229 32.500 0.213 0.000 1.359 34 K HN 0.432 8.883 8.250 0.335 0.000 0.502 35 L N 1.724 123.021 121.223 0.123 0.000 2.467 35 L HA -0.074 4.069 4.340 -0.439 -0.065 0.270 35 L C -1.548 175.164 176.870 -0.263 0.000 1.205 35 L CA -0.386 54.325 54.840 -0.214 0.000 0.828 35 L CB 1.104 43.022 42.059 -0.235 0.000 1.101 35 L HN -0.073 8.279 8.230 0.204 0.000 0.479 36 V N 3.559 123.154 119.914 -0.532 0.000 2.529 36 V HA -0.145 3.803 4.120 -0.286 0.000 0.292 36 V C -0.971 174.955 176.094 -0.280 0.000 1.028 36 V CA 1.029 63.048 62.300 -0.467 0.000 1.074 36 V CB -0.046 31.238 31.823 -0.898 0.000 0.958 36 V HN -0.201 7.513 8.190 -0.794 0.000 0.481 37 R N 7.391 127.799 120.500 -0.153 0.000 2.797 37 R HA 0.176 4.446 4.340 -0.116 0.000 0.274 37 R C -1.090 175.174 176.300 -0.059 0.000 1.652 37 R CA -1.145 54.895 56.100 -0.100 0.000 1.175 37 R CB 1.491 31.750 30.300 -0.068 0.000 1.283 37 R HN 0.195 8.396 8.270 -0.115 0.000 0.513 38 D N 5.901 126.268 120.400 -0.055 0.000 2.405 38 D HA -0.238 4.390 4.640 -0.020 0.000 0.232 38 D C 0.500 176.788 176.300 -0.020 0.000 1.240 38 D CA 0.468 54.451 54.000 -0.028 0.000 0.881 38 D CB 0.778 41.563 40.800 -0.025 0.000 1.222 38 D HN -0.061 8.266 8.370 -0.071 0.000 0.482 39 K N -0.694 119.700 120.400 -0.011 0.000 2.493 39 K HA 0.085 4.399 4.320 -0.009 0.000 0.207 39 K C -1.125 175.471 176.600 -0.006 0.000 1.033 39 K CA 0.131 56.414 56.287 -0.007 0.000 1.161 39 K CB -0.094 32.405 32.500 -0.002 0.000 0.873 39 K HN 0.370 8.616 8.250 -0.007 0.000 0.491 40 I N -2.156 118.409 120.570 -0.009 0.000 5.140 40 I HA -0.039 4.128 4.170 -0.005 0.000 0.235 40 I C 1.474 177.586 176.117 -0.009 0.000 0.959 40 I CA 0.799 62.095 61.300 -0.007 0.000 1.873 40 I CB 0.084 38.081 38.000 -0.006 0.000 1.501 40 I HN -0.451 7.669 8.210 -0.011 0.084 0.467 41 T N 1.383 115.930 114.554 -0.011 0.000 2.809 41 T HA -0.068 4.277 4.350 -0.009 0.000 0.260 41 T C 0.659 175.350 174.700 -0.015 0.000 1.039 41 T CA 1.585 63.678 62.100 -0.012 0.000 1.141 41 T CB 0.641 69.501 68.868 -0.012 0.000 0.869 41 T HN 0.041 8.275 8.240 -0.011 0.000 0.437 42 G N -0.801 107.987 108.800 -0.021 0.000 2.157 42 G HA2 -0.164 3.876 3.960 -0.030 0.000 0.118 42 G HA3 -0.164 3.782 3.960 -0.023 0.000 0.118 42 G C -1.441 173.436 174.900 -0.037 0.000 1.032 42 G CA -0.521 44.562 45.100 -0.027 0.000 0.697 42 G HN -0.335 7.989 8.290 -0.021 -0.047 0.495 43 Q N 0.216 119.993 119.800 -0.038 0.000 2.288 43 Q HA 0.065 4.380 4.340 -0.042 0.000 0.254 43 Q C -0.391 175.567 176.000 -0.070 0.000 0.932 43 Q CA -0.116 55.659 55.803 -0.045 0.000 0.902 43 Q CB 1.643 30.360 28.738 -0.035 0.000 1.203 43 Q HN -0.393 8.035 8.270 -0.032 -0.177 0.415 44 S N 3.561 119.209 115.700 -0.087 0.000 2.580 44 S HA 0.068 4.577 4.470 -0.172 -0.142 0.274 44 S C 0.229 174.748 174.600 -0.135 0.000 1.329 44 S CA -0.791 57.324 58.200 -0.142 0.000 1.036 44 S CB 0.779 63.887 63.200 -0.153 0.000 0.919 44 S HN 0.279 8.546 8.310 -0.072 0.000 0.515 45 L N 3.184 124.290 121.223 -0.196 0.000 2.591 45 L HA 0.110 4.431 4.340 -0.031 0.000 0.228 45 L C 0.120 176.979 176.870 -0.017 0.000 1.133 45 L CA -0.260 54.534 54.840 -0.077 0.000 0.880 45 L CB -0.053 42.000 42.059 -0.010 0.000 1.033 45 L HN 0.614 8.658 8.230 -0.311 0.000 0.450 46 G N -3.707 105.016 108.800 -0.129 0.000 2.165 46 G HA2 -0.264 3.625 3.960 -0.119 0.000 0.226 46 G HA3 -0.264 3.654 3.960 -0.070 0.000 0.226 46 G C -1.586 173.284 174.900 -0.050 0.000 1.035 46 G CA -0.283 44.761 45.100 -0.093 0.000 0.744 46 G HN -0.493 7.600 8.290 -0.214 0.068 0.501 47 Y N -6.513 113.585 120.300 -0.338 0.000 2.527 47 Y HA 0.031 4.381 4.550 -0.411 -0.046 0.328 47 Y C -3.401 172.124 175.900 -0.625 0.000 1.216 47 Y CA -1.958 55.877 58.100 -0.442 0.000 1.152 47 Y CB 0.631 38.852 38.460 -0.397 0.000 1.342 47 Y HN -0.605 7.382 8.280 -0.488 0.000 0.465 48 G N -0.995 107.293 108.800 -0.854 0.000 2.816 48 G HA2 0.582 4.027 3.960 -0.996 0.000 0.288 48 G HA3 0.582 3.715 3.960 -1.378 0.000 0.288 48 G C -3.124 171.409 174.900 -0.612 0.000 1.334 48 G CA -2.035 42.477 45.100 -0.980 0.000 0.978 48 G HN -0.211 7.702 8.290 -0.628 0.000 0.493 49 F N -2.722 117.254 119.950 0.043 0.000 2.532 49 F HA 0.300 4.895 4.527 0.114 0.000 0.321 49 F C -1.677 174.230 175.800 0.179 0.000 1.089 49 F CA -0.901 57.175 58.000 0.126 0.000 0.926 49 F CB 4.143 43.198 39.000 0.092 0.000 1.168 49 F HN -0.256 7.953 8.300 0.067 0.130 0.459 50 V N -0.515 119.589 119.914 0.318 0.000 2.888 50 V HA 0.209 4.433 4.120 0.173 0.000 0.309 50 V C -2.402 173.816 176.094 0.208 0.000 1.114 50 V CA -1.330 61.078 62.300 0.180 0.000 0.940 50 V CB 4.638 36.458 31.823 -0.005 0.000 1.021 50 V HN 0.285 8.681 8.190 0.343 0.000 0.426 51 N N 4.455 123.290 118.700 0.225 0.000 2.491 51 N HA 0.332 5.289 4.740 0.210 -0.091 0.274 51 N C -1.167 174.542 175.510 0.332 0.000 1.023 51 N CA -1.388 51.799 53.050 0.228 0.000 0.902 51 N CB 2.980 41.547 38.487 0.133 0.000 1.267 51 N HN -0.283 8.209 8.380 0.187 0.000 0.503 52 Y N 3.269 123.600 120.300 0.052 0.000 2.240 52 Y HA -0.003 4.571 4.550 0.040 0.000 0.341 52 Y C 0.838 176.763 175.900 0.041 0.000 1.326 52 Y CA -0.316 57.812 58.100 0.048 0.000 1.569 52 Y CB 0.796 39.291 38.460 0.058 0.000 1.426 52 Y HN 0.265 8.810 8.280 0.441 0.000 0.587 53 S N -1.282 114.514 115.700 0.159 0.000 2.439 53 S HA -0.069 4.450 4.470 0.082 0.000 0.224 53 S C -1.283 173.384 174.600 0.111 0.000 1.029 53 S CA 1.387 59.643 58.200 0.093 0.000 0.946 53 S CB 0.616 63.838 63.200 0.037 0.000 0.797 53 S HN 0.217 8.595 8.310 0.114 0.000 0.504 54 D N -2.745 117.745 120.400 0.148 0.000 2.477 54 D HA 0.504 5.204 4.640 0.099 0.000 0.234 54 D C -0.927 175.464 176.300 0.152 0.000 1.048 54 D CA -2.485 51.589 54.000 0.124 0.000 0.959 54 D CB 0.481 41.339 40.800 0.096 0.000 1.408 54 D HN -0.690 7.797 8.370 0.194 0.000 0.496 55 P HA 0.092 4.596 4.420 0.141 0.000 0.227 55 P C 0.356 177.727 177.300 0.118 0.000 1.161 55 P CA 1.651 64.824 63.100 0.121 0.000 0.788 55 P CB 0.803 32.557 31.700 0.090 0.000 0.822 56 N N -1.509 117.254 118.700 0.105 0.000 2.207 56 N HA -0.195 4.880 4.740 0.085 -0.284 0.182 56 N C 1.071 176.648 175.510 0.113 0.000 1.020 56 N CA 2.801 55.907 53.050 0.093 0.000 0.858 56 N CB -0.438 38.092 38.487 0.072 0.000 0.991 56 N HN 0.071 8.474 8.380 0.099 0.036 0.427 57 D N -1.804 118.693 120.400 0.161 0.000 2.269 57 D HA -0.201 4.548 4.640 0.181 0.000 0.208 57 D C 0.913 177.385 176.300 0.287 0.000 0.963 57 D CA 2.958 57.108 54.000 0.251 0.000 0.864 57 D CB -0.500 40.481 40.800 0.301 0.000 0.936 57 D HN 0.082 8.548 8.370 0.160 0.000 0.505 58 A N -0.526 122.365 122.820 0.118 0.000 1.898 58 A HA -0.162 3.530 4.320 -1.047 0.000 0.214 58 A C 1.318 178.778 177.584 -0.207 0.000 1.183 58 A CA 2.983 54.822 52.037 -0.331 0.000 0.622 58 A CB -0.230 18.661 19.000 -0.183 0.000 0.824 58 A HN -0.562 7.563 8.150 0.165 0.125 0.444 59 D N -3.182 117.229 120.400 0.018 0.000 2.264 59 D HA -0.188 4.520 4.640 0.113 0.000 0.208 59 D C 1.800 178.113 176.300 0.023 0.000 0.966 59 D CA 2.073 56.128 54.000 0.092 0.000 0.864 59 D CB -0.616 40.288 40.800 0.174 0.000 0.933 59 D HN -0.178 8.240 8.370 0.080 0.000 0.499 60 K N -0.363 120.049 120.400 0.020 0.000 2.116 60 K HA -0.103 4.418 4.320 0.020 -0.189 0.203 60 K C 1.476 178.068 176.600 -0.015 0.000 1.052 60 K CA 1.794 58.093 56.287 0.021 0.000 0.952 60 K CB -0.605 31.926 32.500 0.051 0.000 0.729 60 K HN -0.645 7.485 8.250 0.037 0.142 0.446 61 A N -2.200 120.599 122.820 -0.035 0.000 2.067 61 A HA -0.184 4.088 4.320 -0.079 0.000 0.219 61 A C 2.005 179.526 177.584 -0.104 0.000 1.158 61 A CA 2.597 54.590 52.037 -0.075 0.000 0.661 61 A CB -0.558 18.411 19.000 -0.051 0.000 0.801 61 A HN -0.610 7.518 8.150 -0.037 0.000 0.452 62 I N -3.666 116.829 120.570 -0.124 0.000 3.035 62 I HA -0.261 3.863 4.170 -0.078 0.000 0.271 62 I C 0.591 176.685 176.117 -0.038 0.000 1.190 62 I CA 2.262 63.496 61.300 -0.109 0.000 1.472 62 I CB 0.219 38.072 38.000 -0.244 0.000 1.116 62 I HN -0.551 7.426 8.210 -0.138 0.151 0.443 63 N N -1.300 117.387 118.700 -0.020 0.000 2.461 63 N HA -0.128 4.619 4.740 0.013 0.000 0.188 63 N C 0.247 175.748 175.510 -0.014 0.000 1.134 63 N CA 2.043 55.093 53.050 0.001 0.000 0.878 63 N CB -0.044 38.453 38.487 0.016 0.000 0.972 63 N HN -0.231 8.023 8.380 -0.027 0.110 0.456 64 T N -0.380 114.154 114.554 -0.034 0.000 3.048 64 T HA 0.132 4.463 4.350 -0.032 0.000 0.254 64 T C -0.143 174.522 174.700 -0.060 0.000 0.942 64 T CA 1.397 63.470 62.100 -0.045 0.000 0.931 64 T CB 2.095 70.930 68.868 -0.055 0.000 1.220 64 T HN -0.578 7.546 8.240 -0.046 0.088 0.503 65 L N -1.523 119.655 121.223 -0.076 0.000 2.728 65 L HA 0.204 4.504 4.340 -0.065 0.000 0.238 65 L C -0.968 175.903 176.870 0.001 0.000 1.143 65 L CA -0.656 54.143 54.840 -0.069 0.000 0.937 65 L CB 0.518 42.468 42.059 -0.181 0.000 1.225 65 L HN -0.651 7.532 8.230 -0.079 0.000 0.507 66 N N 0.565 119.263 118.700 -0.005 0.000 2.605 66 N HA -0.116 4.737 4.740 0.031 -0.095 0.258 66 N C -0.062 175.445 175.510 -0.005 0.000 1.156 66 N CA 0.691 53.747 53.050 0.009 0.000 1.008 66 N CB -0.712 37.779 38.487 0.007 0.000 1.354 66 N HN -0.784 7.520 8.380 -0.019 0.065 0.509 67 G N 4.151 112.944 108.800 -0.011 0.000 2.797 67 G HA2 -0.272 3.738 3.960 -0.073 0.000 0.192 67 G HA3 -0.272 3.665 3.960 -0.039 0.000 0.192 67 G C -1.430 173.451 174.900 -0.032 0.000 1.101 67 G CA -0.301 44.775 45.100 -0.041 0.000 0.930 67 G HN -0.236 8.059 8.290 0.008 0.000 0.512 68 L N 0.155 121.367 121.223 -0.018 0.000 2.312 68 L HA 0.145 4.476 4.340 -0.015 0.000 0.281 68 L C -0.487 176.375 176.870 -0.014 0.000 1.070 68 L CA -0.708 54.127 54.840 -0.009 0.000 0.805 68 L CB 1.350 43.416 42.059 0.012 0.000 1.174 68 L HN -0.371 7.766 8.230 -0.006 0.090 0.434 69 K N 2.011 122.403 120.400 -0.013 0.000 2.118 69 K HA 0.078 4.385 4.320 -0.022 0.000 0.267 69 K C -0.911 175.691 176.600 0.002 0.000 0.991 69 K CA -0.176 56.104 56.287 -0.012 0.000 0.916 69 K CB 1.105 33.596 32.500 -0.014 0.000 1.041 69 K HN 0.070 8.313 8.250 -0.013 0.000 0.455 70 L N 1.879 123.107 121.223 0.007 0.000 2.256 70 L HA 0.363 4.714 4.340 0.018 0.000 0.261 70 L C 0.335 177.214 176.870 0.014 0.000 1.022 70 L CA -1.379 53.471 54.840 0.017 0.000 0.828 70 L CB 1.921 43.999 42.059 0.031 0.000 1.374 70 L HN -0.024 8.208 8.230 0.002 0.000 0.436 71 Q N -0.303 119.506 119.800 0.016 0.000 2.181 71 Q HA -0.170 4.175 4.340 0.009 0.000 0.205 71 Q C -0.126 175.882 176.000 0.013 0.000 0.980 71 Q CA 2.649 58.459 55.803 0.012 0.000 0.862 71 Q CB 0.427 29.173 28.738 0.013 0.000 0.905 71 Q HN 0.211 8.492 8.270 0.019 0.000 0.429 72 T N -9.409 105.155 114.554 0.018 0.000 3.684 72 T HA 0.177 4.536 4.350 0.015 0.000 0.317 72 T C -1.755 172.962 174.700 0.028 0.000 0.922 72 T CA -0.282 61.829 62.100 0.019 0.000 0.999 72 T CB 1.211 70.090 68.868 0.018 0.000 1.204 72 T HN -0.589 7.644 8.240 0.022 0.020 0.534 73 K N 0.182 120.602 120.400 0.032 0.000 2.469 73 K HA 0.363 4.719 4.320 0.060 0.000 0.268 73 K C -2.379 174.240 176.600 0.032 0.000 1.027 73 K CA -1.035 55.283 56.287 0.052 0.000 0.893 73 K CB 3.214 35.758 32.500 0.074 0.000 1.460 73 K HN -0.598 7.556 8.250 0.026 0.112 0.449 74 T N 1.683 116.254 114.554 0.029 0.000 2.892 74 T HA 0.352 4.782 4.350 -0.048 -0.109 0.311 74 T C -1.082 173.556 174.700 -0.104 0.000 1.033 74 T CA -0.482 61.574 62.100 -0.074 0.000 0.991 74 T CB 0.594 69.356 68.868 -0.177 0.000 0.981 74 T HN 0.095 8.392 8.240 0.095 0.000 0.457 75 I N 5.116 125.678 120.570 -0.013 0.000 2.713 75 I HA 0.135 4.549 4.170 0.205 -0.121 0.300 75 I C -2.169 173.944 176.117 -0.006 0.000 1.009 75 I CA -1.383 59.962 61.300 0.075 0.000 1.305 75 I CB 2.249 40.327 38.000 0.129 0.000 1.430 75 I HN 0.448 8.657 8.210 -0.002 0.000 0.546 76 K N 4.519 124.967 120.400 0.081 0.000 2.570 76 K HA 0.249 4.682 4.320 0.028 -0.096 0.256 76 K C -1.632 175.051 176.600 0.139 0.000 0.939 76 K CA -0.782 55.533 56.287 0.047 0.000 0.833 76 K CB 4.471 36.925 32.500 -0.077 0.000 1.318 76 K HN -0.377 7.993 8.250 0.200 0.000 0.433 77 V N 3.155 123.148 119.914 0.133 0.000 3.083 77 V HA 0.037 4.272 4.120 0.191 0.000 0.306 77 V C -0.484 175.645 176.094 0.059 0.000 1.077 77 V CA -0.807 61.581 62.300 0.147 0.000 1.073 77 V CB 0.951 32.879 31.823 0.174 0.000 1.081 77 V HN -0.219 8.028 8.190 0.096 0.000 0.474 78 S N 2.434 118.144 115.700 0.018 0.000 2.548 78 S HA 0.170 4.663 4.470 0.038 0.000 0.278 78 S C -1.950 172.648 174.600 -0.003 0.000 1.150 78 S CA -0.466 57.751 58.200 0.029 0.000 0.907 78 S CB 2.700 65.952 63.200 0.087 0.000 1.108 78 S HN -0.158 8.158 8.310 0.011 0.000 0.459 79 Y N 1.139 121.467 120.300 0.047 0.000 2.721 79 Y HA -0.303 4.417 4.550 0.027 -0.155 0.329 79 Y C 0.518 176.457 175.900 0.065 0.000 1.211 79 Y CA 1.693 59.816 58.100 0.039 0.000 1.512 79 Y CB 0.264 38.737 38.460 0.023 0.000 1.249 79 Y HN 0.321 8.763 8.280 0.270 0.000 0.549 80 A N 6.784 129.729 122.820 0.208 0.000 2.444 80 A HA -0.070 4.386 4.320 0.227 0.000 0.287 80 A C -0.783 176.892 177.584 0.152 0.000 1.195 80 A CA 0.483 52.641 52.037 0.201 0.000 0.858 80 A CB -0.431 18.692 19.000 0.204 0.000 1.117 80 A HN -0.030 8.148 8.150 0.170 0.075 0.521 81 R N 4.546 125.124 120.500 0.130 0.000 2.854 81 R HA 0.533 4.913 4.340 0.066 0.000 0.271 81 R C -2.247 174.085 176.300 0.053 0.000 0.996 81 R CA -2.662 53.485 56.100 0.079 0.000 0.961 81 R CB -0.484 29.859 30.300 0.071 0.000 1.182 81 R HN -0.114 8.243 8.270 0.144 0.000 0.479 82 P HA 0.113 4.537 4.420 0.006 0.000 0.277 82 P C -0.858 176.451 177.300 0.015 0.000 1.271 82 P CA -0.759 62.348 63.100 0.011 0.000 0.795 82 P CB 0.397 32.098 31.700 0.001 0.000 1.101 83 S N -1.001 114.704 115.700 0.008 0.000 2.553 83 S HA -0.132 4.343 4.470 0.008 0.000 0.271 83 S C 1.072 175.676 174.600 0.006 0.000 1.362 83 S CA 0.478 58.682 58.200 0.006 0.000 1.010 83 S CB 0.724 63.925 63.200 0.002 0.000 0.865 83 S HN -0.069 8.243 8.310 0.004 0.000 0.543 84 S N 4.837 120.540 115.700 0.005 0.000 2.399 84 S HA -0.227 4.246 4.470 0.006 0.000 0.231 84 S C -0.251 174.350 174.600 0.001 0.000 1.022 84 S CA 1.436 59.638 58.200 0.004 0.000 0.983 84 S CB 0.106 63.307 63.200 0.003 0.000 0.803 84 S HN 0.329 8.641 8.310 0.004 0.000 0.480 85 A N 1.077 123.897 122.820 0.000 0.000 2.632 85 A HA -0.278 4.042 4.320 -0.001 0.000 0.294 85 A C -0.509 177.075 177.584 -0.001 0.000 1.447 85 A CA 0.493 52.529 52.037 -0.001 0.000 0.728 85 A CB -1.353 17.646 19.000 -0.001 0.000 1.102 85 A HN -0.370 7.762 8.150 0.000 0.018 0.422 86 S N 0.192 115.892 115.700 -0.001 0.000 2.646 86 S HA 0.079 4.548 4.470 -0.001 0.000 0.273 86 S C 0.075 174.674 174.600 -0.001 0.000 1.168 86 S CA -0.433 57.767 58.200 -0.001 0.000 1.013 86 S CB 0.978 64.177 63.200 -0.001 0.000 1.098 86 S HN -0.312 7.997 8.310 -0.001 0.000 0.544 87 I N -1.805 118.764 120.570 -0.001 0.000 3.663 87 I HA 0.192 4.362 4.170 -0.001 0.000 0.263 87 I C 0.069 176.185 176.117 -0.001 0.000 1.104 87 I CA 0.600 61.900 61.300 -0.001 0.000 1.426 87 I CB 0.056 38.055 38.000 -0.002 0.000 1.771 87 I HN 0.218 8.427 8.210 -0.001 0.000 0.402 88 R N 0.000 120.499 120.500 -0.001 0.000 2.786 88 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 88 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 88 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 88 R HN 0.000 8.269 8.270 -0.001 0.000 0.535