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 1b69_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKRRDNRGRI LKTGESQRKD GRYLYKYIDS FGEPQFVYSW KLVATDRVPA DATA SEQUENCE GKRDAISLRE KIAELQKDI 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 3 E HA 0.000 4.353 4.350 0.005 0.000 0.000 3 E C 0.000 176.603 176.600 0.005 0.000 0.000 3 E CA 0.000 56.403 56.400 0.005 0.000 0.000 3 E CB 0.000 29.703 29.700 0.005 0.000 0.000 4 K N 3.181 123.585 120.400 0.006 0.000 2.471 4 K HA 0.300 4.624 4.320 0.007 0.000 0.252 4 K C -0.391 176.215 176.600 0.011 0.000 0.938 4 K CA -0.317 55.975 56.287 0.007 0.000 0.796 4 K CB 1.398 33.900 32.500 0.004 0.000 1.161 4 K HN 0.316 8.571 8.250 0.007 0.000 0.425 5 R N 1.263 121.771 120.500 0.014 0.000 2.649 5 R HA 0.080 4.432 4.340 0.021 0.000 0.270 5 R C -0.529 175.788 176.300 0.027 0.000 1.105 5 R CA 0.046 56.159 56.100 0.022 0.000 1.193 5 R CB 1.137 31.452 30.300 0.024 0.000 1.120 5 R HN 0.321 8.599 8.270 0.013 0.000 0.561 6 R N -1.706 118.816 120.500 0.037 0.000 2.905 6 R HA 0.206 4.570 4.340 0.040 0.000 0.260 6 R C -1.477 174.870 176.300 0.078 0.000 1.086 6 R CA -1.303 54.826 56.100 0.048 0.000 0.978 6 R CB 3.294 33.618 30.300 0.041 0.000 1.215 6 R HN 0.178 8.471 8.270 0.038 0.000 0.480 7 D N -1.445 119.020 120.400 0.108 0.000 2.403 7 D HA -0.026 4.738 4.640 0.207 0.000 0.278 7 D C 0.266 176.639 176.300 0.122 0.000 1.230 7 D CA -1.019 53.091 54.000 0.184 0.000 1.062 7 D CB 0.482 41.467 40.800 0.309 0.000 1.119 7 D HN 0.124 8.548 8.370 0.091 0.000 0.557 8 N N -2.915 115.854 118.700 0.114 0.000 2.521 8 N HA -0.193 4.580 4.740 0.055 0.000 0.188 8 N C -0.488 175.063 175.510 0.069 0.000 1.146 8 N CA 1.486 54.576 53.050 0.067 0.000 0.893 8 N CB -0.394 38.116 38.487 0.039 0.000 0.975 8 N HN 0.273 8.739 8.380 0.143 0.000 0.451 9 R N -1.542 119.011 120.500 0.089 0.000 1.728 9 R HA 0.254 4.630 4.340 0.060 0.000 0.126 9 R C 0.358 176.692 176.300 0.057 0.000 2.075 9 R CA 0.223 56.367 56.100 0.072 0.000 1.805 9 R CB 0.347 30.699 30.300 0.087 0.000 1.352 9 R HN -0.763 7.689 8.270 0.117 -0.112 0.493 10 G N -2.116 106.716 108.800 0.054 0.000 4.750 10 G HA2 0.304 4.287 3.960 0.038 0.000 0.266 10 G HA3 0.304 4.284 3.960 0.032 0.000 0.266 10 G C -0.849 174.071 174.900 0.034 0.000 1.000 10 G CA -0.160 44.963 45.100 0.039 0.000 0.776 10 G HN 0.317 8.644 8.290 0.060 0.000 0.357 11 R N -0.115 120.410 120.500 0.040 0.000 2.650 11 R HA 0.216 4.566 4.340 0.016 0.000 0.232 11 R C -1.036 175.275 176.300 0.018 0.000 1.247 11 R CA -0.571 55.544 56.100 0.024 0.000 1.061 11 R CB 1.305 31.618 30.300 0.021 0.000 1.279 11 R HN -0.501 7.997 8.270 0.057 -0.194 0.549 12 I N -1.141 119.430 120.570 0.001 0.000 2.468 12 I HA 0.125 4.300 4.170 0.009 0.000 0.285 12 I C -0.924 175.182 176.117 -0.019 0.000 1.039 12 I CA -1.433 59.865 61.300 -0.002 0.000 1.074 12 I CB 1.255 39.251 38.000 -0.006 0.000 1.228 12 I HN -0.039 8.166 8.210 -0.009 0.000 0.436 13 L N 7.706 128.924 121.223 -0.009 0.000 2.350 13 L HA 0.033 4.334 4.340 -0.066 0.000 0.275 13 L C -0.374 176.484 176.870 -0.020 0.000 1.099 13 L CA -0.416 54.407 54.840 -0.028 0.000 0.808 13 L CB 1.066 43.127 42.059 0.003 0.000 1.149 13 L HN -0.238 7.998 8.230 0.009 0.000 0.442 14 K N 2.019 122.399 120.400 -0.034 0.000 2.090 14 K HA 0.151 4.464 4.320 -0.013 0.000 0.250 14 K C 0.339 176.945 176.600 0.011 0.000 1.004 14 K CA -1.191 55.085 56.287 -0.018 0.000 0.919 14 K CB 0.930 33.408 32.500 -0.037 0.000 1.045 14 K HN 0.172 8.386 8.250 -0.060 0.000 0.471 15 T N 0.489 115.055 114.554 0.019 0.000 2.785 15 T HA -0.307 4.059 4.350 0.027 0.000 0.341 15 T C 1.666 176.417 174.700 0.084 0.000 1.093 15 T CA 2.978 65.100 62.100 0.036 0.000 1.103 15 T CB 0.304 69.188 68.868 0.027 0.000 1.011 15 T HN 0.201 8.447 8.240 0.009 0.000 0.549 16 G N 3.285 112.131 108.800 0.077 0.000 2.507 16 G HA2 -0.383 3.569 3.960 -0.013 0.000 0.240 16 G HA3 -0.383 3.752 3.960 0.292 0.000 0.240 16 G C -1.074 173.954 174.900 0.214 0.000 1.119 16 G CA 0.983 46.159 45.100 0.127 0.000 0.664 16 G HN 0.313 8.622 8.290 0.033 0.000 0.516 17 E N 2.365 122.693 120.200 0.214 0.000 2.283 17 E HA 0.303 4.826 4.350 0.288 0.000 0.267 17 E C -1.079 175.568 176.600 0.078 0.000 1.045 17 E CA -0.188 56.316 56.400 0.173 0.000 0.884 17 E CB 1.937 31.664 29.700 0.046 0.000 1.106 17 E HN -0.365 7.947 8.360 0.146 0.135 0.408 18 S N -1.511 114.241 115.700 0.086 0.000 2.682 18 S HA 0.157 4.681 4.470 0.089 0.000 0.280 18 S C -2.150 172.534 174.600 0.139 0.000 1.207 18 S CA -0.306 57.944 58.200 0.082 0.000 0.987 18 S CB 1.351 64.564 63.200 0.021 0.000 1.263 18 S HN -0.071 8.304 8.310 0.109 0.000 0.494 19 Q N -2.327 117.524 119.800 0.084 0.000 2.345 19 Q HA 0.541 5.019 4.340 0.036 -0.116 0.275 19 Q C -1.243 174.761 176.000 0.008 0.000 1.063 19 Q CA -0.912 54.915 55.803 0.039 0.000 0.819 19 Q CB 3.278 32.022 28.738 0.011 0.000 1.356 19 Q HN 0.101 8.405 8.270 0.056 0.000 0.418 20 R N 1.957 122.454 120.500 -0.005 0.000 2.716 20 R HA 0.047 4.416 4.340 0.048 0.000 0.202 20 R C 0.588 176.901 176.300 0.022 0.000 1.114 20 R CA -0.021 56.101 56.100 0.036 0.000 1.084 20 R CB 1.026 31.386 30.300 0.100 0.000 1.282 20 R HN 0.102 8.347 8.270 -0.041 0.000 0.506 21 K N -1.533 118.890 120.400 0.039 0.000 2.314 21 K HA -0.083 4.255 4.320 0.031 0.000 0.198 21 K C 0.430 177.055 176.600 0.043 0.000 1.045 21 K CA 1.681 57.990 56.287 0.036 0.000 0.988 21 K CB -0.304 32.221 32.500 0.041 0.000 0.783 21 K HN 0.233 8.517 8.250 0.057 0.000 0.484 22 D N -2.895 117.529 120.400 0.041 0.000 2.349 22 D HA 0.044 4.760 4.640 0.126 0.000 0.224 22 D C 0.919 177.294 176.300 0.125 0.000 1.029 22 D CA -0.583 53.477 54.000 0.100 0.000 0.879 22 D CB -0.955 39.907 40.800 0.104 0.000 0.906 22 D HN -0.242 8.112 8.370 0.026 0.032 0.528 23 G N -0.958 107.852 108.800 0.015 0.000 2.267 23 G HA2 -0.382 3.548 3.960 -0.050 0.000 0.257 23 G HA3 -0.382 3.649 3.960 0.118 0.000 0.257 23 G C -1.283 173.477 174.900 -0.233 0.000 0.998 23 G CA 0.612 45.706 45.100 -0.011 0.000 0.620 23 G HN -0.587 7.613 8.290 -0.007 0.086 0.529 24 R N -1.254 118.940 120.500 -0.510 0.000 2.694 24 R HA -0.176 3.566 4.340 -0.996 0.000 0.268 24 R C -0.390 175.578 176.300 -0.553 0.000 1.061 24 R CA -0.147 55.340 56.100 -1.021 0.000 1.133 24 R CB 0.588 29.867 30.300 -1.701 0.000 1.020 24 R HN -0.570 7.331 8.270 -0.407 0.124 0.475 25 Y N -1.717 118.449 120.300 -0.224 0.000 2.326 25 Y HA 0.113 4.738 4.550 -0.072 -0.119 0.333 25 Y C -0.456 175.365 175.900 -0.130 0.000 1.240 25 Y CA 0.908 58.944 58.100 -0.107 0.000 1.365 25 Y CB 0.903 39.330 38.460 -0.055 0.000 1.289 25 Y HN -0.238 7.797 8.280 -0.409 0.000 0.548 26 L N 0.275 121.535 121.223 0.063 0.000 2.470 26 L HA 0.555 4.908 4.340 -0.275 -0.178 0.268 26 L C -2.526 174.301 176.870 -0.072 0.000 0.964 26 L CA -0.901 53.851 54.840 -0.147 0.000 0.839 26 L CB 4.008 45.946 42.059 -0.203 0.000 1.276 26 L HN 0.453 8.673 8.230 0.154 0.103 0.403 27 Y N 8.547 128.703 120.300 -0.241 0.000 2.388 27 Y HA 0.514 5.158 4.550 -0.139 -0.177 0.328 27 Y C -2.041 173.740 175.900 -0.198 0.000 0.963 27 Y CA -2.297 55.709 58.100 -0.157 0.000 1.240 27 Y CB 1.822 40.238 38.460 -0.074 0.000 1.118 27 Y HN 0.144 8.360 8.280 -0.106 0.000 0.484 28 K N 9.918 129.894 120.400 -0.706 0.000 2.156 28 K HA 0.707 4.760 4.320 -0.846 -0.241 0.271 28 K C -1.859 174.297 176.600 -0.740 0.000 0.995 28 K CA -1.810 54.005 56.287 -0.786 0.000 0.890 28 K CB 2.669 34.753 32.500 -0.693 0.000 1.073 28 K HN -0.239 7.719 8.250 -0.488 0.000 0.454 29 Y N -0.806 119.097 120.300 -0.662 0.000 2.399 29 Y HA 0.213 4.532 4.550 -0.384 0.000 0.327 29 Y C -1.742 174.034 175.900 -0.207 0.000 1.111 29 Y CA -1.948 55.880 58.100 -0.454 0.000 1.047 29 Y CB 2.171 40.327 38.460 -0.508 0.000 1.259 29 Y HN -0.227 7.531 8.280 -0.870 0.000 0.434 30 I N 4.977 125.493 120.570 -0.091 0.000 2.505 30 I HA -0.112 3.961 4.170 -0.163 0.000 0.287 30 I C -0.217 175.948 176.117 0.080 0.000 1.104 30 I CA -0.791 60.467 61.300 -0.069 0.000 1.387 30 I CB -1.190 36.798 38.000 -0.020 0.000 1.404 30 I HN 0.154 8.346 8.210 -0.030 0.000 0.528 31 D N 8.004 128.437 120.400 0.056 0.000 2.411 31 D HA 0.092 4.945 4.640 0.355 0.000 0.251 31 D C 0.662 177.063 176.300 0.169 0.000 1.201 31 D CA -1.148 52.995 54.000 0.237 0.000 0.996 31 D CB 0.712 41.695 40.800 0.305 0.000 1.101 31 D HN -0.307 8.023 8.370 -0.066 0.000 0.504 32 S N -1.671 114.101 115.700 0.121 0.000 2.723 32 S HA -0.146 4.307 4.470 -0.029 0.000 0.231 32 S C -0.619 173.861 174.600 -0.201 0.000 0.967 32 S CA 1.953 60.116 58.200 -0.063 0.000 0.958 32 S CB -0.428 62.681 63.200 -0.151 0.000 0.778 32 S HN 0.422 8.835 8.310 0.172 0.000 0.537 33 F N -0.664 119.297 119.950 0.019 0.000 2.622 33 F HA 0.037 4.570 4.527 0.010 0.000 0.288 33 F C 0.490 176.288 175.800 -0.003 0.000 1.120 33 F CA 0.659 58.663 58.000 0.007 0.000 1.423 33 F CB 0.775 39.777 39.000 0.004 0.000 1.127 33 F HN -0.575 7.756 8.300 0.291 0.144 0.588 34 G N -2.067 106.827 108.800 0.157 0.000 2.145 34 G HA2 -0.319 3.669 3.960 0.047 0.000 0.176 34 G HA3 -0.319 3.681 3.960 0.067 0.000 0.176 34 G C -1.801 173.135 174.900 0.060 0.000 1.013 34 G CA -0.197 44.949 45.100 0.077 0.000 0.689 34 G HN -0.607 7.782 8.290 0.166 0.000 0.506 35 E N -1.505 118.730 120.200 0.058 0.000 2.265 35 E HA 0.287 4.638 4.350 0.002 0.000 0.262 35 E C -2.492 174.072 176.600 -0.061 0.000 0.889 35 E CA -3.907 52.495 56.400 0.004 0.000 0.789 35 E CB 0.749 30.450 29.700 0.002 0.000 1.221 35 E HN -0.514 7.902 8.360 0.094 0.000 0.414 36 P HA -0.219 4.047 4.420 -0.257 0.000 0.268 36 P C -1.608 175.556 177.300 -0.227 0.000 1.189 36 P CA 0.753 63.747 63.100 -0.178 0.000 0.771 36 P CB 0.415 32.057 31.700 -0.095 0.000 0.822 37 Q N 0.943 120.442 119.800 -0.501 0.000 2.337 37 Q HA 0.276 4.518 4.340 -0.164 0.000 0.270 37 Q C -1.372 174.412 176.000 -0.361 0.000 1.043 37 Q CA -0.905 54.618 55.803 -0.466 0.000 0.794 37 Q CB 3.377 31.534 28.738 -0.969 0.000 1.281 37 Q HN -0.199 7.652 8.270 -0.697 0.000 0.446 38 F N 4.099 123.912 119.950 -0.229 0.000 2.408 38 F HA 0.109 4.460 4.527 -0.293 0.000 0.344 38 F C -0.163 175.568 175.800 -0.116 0.000 1.112 38 F CA -0.258 57.614 58.000 -0.214 0.000 1.096 38 F CB 1.789 40.714 39.000 -0.124 0.000 1.129 38 F HN 0.290 8.737 8.300 0.246 0.000 0.486 39 V N 4.918 124.783 119.914 -0.082 0.000 2.443 39 V HA 0.214 4.437 4.120 0.172 0.000 0.293 39 V C -1.958 174.070 176.094 -0.110 0.000 1.021 39 V CA -1.058 61.283 62.300 0.067 0.000 0.848 39 V CB 2.387 34.355 31.823 0.243 0.000 0.998 39 V HN 0.160 8.172 8.190 -0.297 0.000 0.424 40 Y N 7.289 127.656 120.300 0.113 0.000 2.488 40 Y HA 0.668 5.378 4.550 0.014 -0.152 0.325 40 Y C -0.280 175.617 175.900 -0.005 0.000 1.204 40 Y CA -0.536 57.578 58.100 0.025 0.000 1.229 40 Y CB 3.055 41.508 38.460 -0.013 0.000 1.274 40 Y HN 0.340 8.819 8.280 0.332 0.000 0.493 41 S N -2.738 113.000 115.700 0.064 0.000 2.645 41 S HA 0.084 4.614 4.470 0.100 0.000 0.268 41 S C -1.962 172.572 174.600 -0.110 0.000 1.110 41 S CA -0.131 58.099 58.200 0.051 0.000 0.823 41 S CB 1.281 64.565 63.200 0.140 0.000 1.091 41 S HN -0.309 7.993 8.310 -0.013 0.000 0.466 42 W N -0.233 121.190 121.300 0.205 0.000 2.968 42 W HA 0.167 4.863 4.660 0.062 0.000 0.253 42 W C -0.263 176.420 176.519 0.273 0.000 1.150 42 W CA 0.349 57.784 57.345 0.151 0.000 1.463 42 W CB 1.912 31.420 29.460 0.080 0.000 0.906 42 W HN 0.553 8.953 8.180 0.365 0.000 0.650 43 K N 0.074 120.753 120.400 0.465 0.000 2.227 43 K HA 0.171 4.720 4.320 0.382 0.000 0.280 43 K C -0.282 176.456 176.600 0.231 0.000 1.041 43 K CA -0.610 55.882 56.287 0.342 0.000 0.905 43 K CB 0.681 33.305 32.500 0.206 0.000 1.068 43 K HN -0.698 7.794 8.250 0.404 0.000 0.470 44 L N 4.488 125.775 121.223 0.107 0.000 2.156 44 L HA -0.171 3.875 4.340 -0.491 0.000 0.208 44 L C -1.229 175.557 176.870 -0.140 0.000 1.095 44 L CA 2.528 57.181 54.840 -0.312 0.000 0.770 44 L CB 0.537 42.279 42.059 -0.529 0.000 0.914 44 L HN 0.555 8.944 8.230 0.264 0.000 0.439 45 V N -11.215 108.674 119.914 -0.041 0.000 3.007 45 V HA 0.348 4.439 4.120 -0.048 0.000 0.311 45 V C -1.241 174.861 176.094 0.013 0.000 1.120 45 V CA -2.623 59.659 62.300 -0.029 0.000 0.980 45 V CB 2.877 34.679 31.823 -0.035 0.000 1.033 45 V HN -0.744 7.440 8.190 0.012 0.013 0.429 46 A N 3.880 126.705 122.820 0.008 0.000 3.076 46 A HA 0.024 4.368 4.320 0.040 0.000 0.269 46 A C -0.528 177.071 177.584 0.024 0.000 1.916 46 A CA 1.173 53.224 52.037 0.024 0.000 1.492 46 A CB -1.589 17.419 19.000 0.015 0.000 1.000 46 A HN 0.568 8.713 8.150 -0.007 0.000 0.615 47 T N -0.440 114.134 114.554 0.033 0.000 3.265 47 T HA 0.074 4.439 4.350 0.025 0.000 0.263 47 T C 0.486 175.211 174.700 0.042 0.000 0.862 47 T CA 0.211 62.329 62.100 0.030 0.000 0.900 47 T CB 1.606 70.486 68.868 0.021 0.000 1.260 47 T HN 0.394 8.597 8.240 0.045 0.063 0.547 48 D N 2.945 123.382 120.400 0.062 0.000 2.228 48 D HA -0.035 4.644 4.640 0.065 0.000 0.259 48 D C -1.298 175.044 176.300 0.071 0.000 1.249 48 D CA 1.114 55.161 54.000 0.079 0.000 0.997 48 D CB 0.633 41.509 40.800 0.128 0.000 1.151 48 D HN -0.623 7.787 8.370 0.066 0.000 0.536 49 R N -3.496 117.047 120.500 0.071 0.000 3.212 49 R HA 0.468 4.832 4.340 0.040 0.000 0.240 49 R C -1.931 174.391 176.300 0.037 0.000 1.470 49 R CA -1.011 55.114 56.100 0.041 0.000 1.041 49 R CB 2.360 32.668 30.300 0.012 0.000 1.494 49 R HN 0.037 8.357 8.270 0.085 0.000 0.502 50 V N -2.130 117.763 119.914 -0.034 0.000 2.737 50 V HA 0.446 4.475 4.120 -0.152 0.000 0.298 50 V C -2.558 173.394 176.094 -0.236 0.000 1.163 50 V CA -3.616 58.596 62.300 -0.147 0.000 0.925 50 V CB 0.447 32.196 31.823 -0.123 0.000 1.037 50 V HN -0.013 8.153 8.190 -0.041 0.000 0.433 51 P HA -0.050 4.254 4.420 -0.193 0.000 0.261 51 P C -0.767 176.383 177.300 -0.249 0.000 1.165 51 P CA 0.100 63.027 63.100 -0.289 0.000 0.759 51 P CB 0.422 31.890 31.700 -0.386 0.000 0.772 52 A N 3.551 126.277 122.820 -0.157 0.000 2.555 52 A HA -0.179 4.078 4.320 -0.106 0.000 0.233 52 A C 1.077 178.584 177.584 -0.127 0.000 1.060 52 A CA 1.548 53.515 52.037 -0.117 0.000 0.759 52 A CB 0.678 19.630 19.000 -0.080 0.000 0.995 52 A HN 0.055 8.126 8.150 -0.131 0.000 0.506 53 G N -0.318 108.424 108.800 -0.098 0.000 2.234 53 G HA2 -0.299 3.628 3.960 -0.055 0.000 0.235 53 G HA3 -0.299 3.611 3.960 -0.084 0.000 0.235 53 G C -0.070 174.777 174.900 -0.088 0.000 0.997 53 G CA 0.179 45.231 45.100 -0.081 0.000 0.623 53 G HN 0.377 8.619 8.290 -0.081 0.000 0.514 54 K N 0.996 121.306 120.400 -0.149 0.000 2.118 54 K HA 0.111 4.396 4.320 -0.059 0.000 0.264 54 K C -0.041 176.537 176.600 -0.036 0.000 1.000 54 K CA -1.098 55.105 56.287 -0.140 0.000 0.929 54 K CB 0.586 32.813 32.500 -0.454 0.000 1.021 54 K HN -0.362 7.678 8.250 -0.189 0.097 0.463 55 R N 2.059 122.596 120.500 0.062 0.000 2.298 55 R HA 0.005 4.371 4.340 0.043 0.000 0.310 55 R C 0.171 176.534 176.300 0.106 0.000 1.068 55 R CA -0.426 55.720 56.100 0.077 0.000 0.957 55 R CB 0.356 30.715 30.300 0.098 0.000 1.003 55 R HN 0.142 8.486 8.270 0.124 0.000 0.454 56 D N 2.469 122.911 120.400 0.070 0.000 2.390 56 D HA -0.095 4.596 4.640 0.085 0.000 0.236 56 D C -0.457 175.912 176.300 0.115 0.000 1.189 56 D CA 0.235 54.284 54.000 0.082 0.000 0.887 56 D CB 0.615 41.445 40.800 0.051 0.000 1.198 56 D HN -0.089 8.309 8.370 0.046 0.000 0.444 57 A N -0.275 122.622 122.820 0.128 0.000 2.597 57 A HA 0.042 4.424 4.320 0.103 0.000 0.292 57 A C -1.363 176.289 177.584 0.113 0.000 1.057 57 A CA -0.589 51.525 52.037 0.128 0.000 0.674 57 A CB 1.466 20.570 19.000 0.172 0.000 1.278 57 A HN 0.024 8.249 8.150 0.124 0.000 0.416 58 I N -2.928 117.696 120.570 0.089 0.000 3.269 58 I HA 0.209 4.416 4.170 0.063 0.000 0.287 58 I C -0.579 175.585 176.117 0.079 0.000 1.152 58 I CA -0.851 60.490 61.300 0.068 0.000 1.263 58 I CB 0.999 39.026 38.000 0.045 0.000 1.439 58 I HN 0.075 8.335 8.210 0.084 0.000 0.637 59 S N -0.777 114.956 115.700 0.055 0.000 2.565 59 S HA 0.049 4.711 4.470 0.095 -0.135 0.276 59 S C 1.680 176.285 174.600 0.010 0.000 1.326 59 S CA -0.526 57.702 58.200 0.048 0.000 1.045 59 S CB 1.227 64.436 63.200 0.015 0.000 0.918 59 S HN -0.089 8.244 8.310 0.038 0.000 0.505 60 L N 5.774 127.001 121.223 0.006 0.000 2.137 60 L HA -0.348 3.993 4.340 0.002 0.000 0.213 60 L C 1.100 177.900 176.870 -0.117 0.000 1.085 60 L CA 3.792 58.608 54.840 -0.039 0.000 0.760 60 L CB 0.020 42.045 42.059 -0.058 0.000 0.893 60 L HN 0.230 8.486 8.230 0.044 0.000 0.434 61 R N -3.277 117.144 120.500 -0.132 0.000 2.152 61 R HA -0.365 3.849 4.340 -0.211 0.000 0.232 61 R C 2.530 178.761 176.300 -0.114 0.000 1.117 61 R CA 2.929 58.937 56.100 -0.153 0.000 0.981 61 R CB -0.823 29.399 30.300 -0.131 0.000 0.870 61 R HN -0.300 7.874 8.270 -0.117 0.026 0.451 62 E N -0.866 119.293 120.200 -0.069 0.000 2.112 62 E HA -0.154 4.165 4.350 -0.051 0.000 0.190 62 E C 2.178 178.750 176.600 -0.047 0.000 0.979 62 E CA 2.300 58.673 56.400 -0.046 0.000 0.814 62 E CB -0.334 29.356 29.700 -0.015 0.000 0.762 62 E HN 0.412 8.578 8.360 -0.053 0.162 0.460 63 K N 0.195 120.569 120.400 -0.043 0.000 2.001 63 K HA -0.194 4.123 4.320 -0.005 0.000 0.208 63 K C 2.604 179.154 176.600 -0.082 0.000 1.048 63 K CA 2.982 59.253 56.287 -0.027 0.000 0.932 63 K CB 0.121 32.630 32.500 0.014 0.000 0.715 63 K HN -0.814 7.314 8.250 -0.041 0.097 0.437 64 I N -0.741 119.727 120.570 -0.170 0.000 2.185 64 I HA -0.544 3.446 4.170 -0.300 0.000 0.246 64 I C 1.497 177.498 176.117 -0.193 0.000 1.088 64 I CA 3.659 64.786 61.300 -0.288 0.000 1.347 64 I CB -0.201 37.508 38.000 -0.484 0.000 1.041 64 I HN 0.377 8.480 8.210 -0.178 0.000 0.415 65 A N -2.104 120.629 122.820 -0.145 0.000 1.978 65 A HA -0.381 3.874 4.320 -0.108 0.000 0.220 65 A C 2.078 179.617 177.584 -0.075 0.000 1.170 65 A CA 3.294 55.271 52.037 -0.101 0.000 0.636 65 A CB -1.123 17.831 19.000 -0.076 0.000 0.810 65 A HN -0.360 7.700 8.150 -0.143 0.005 0.448 66 E N -1.986 118.176 120.200 -0.062 0.000 2.107 66 E HA -0.252 4.133 4.350 -0.026 -0.051 0.191 66 E C 1.831 178.406 176.600 -0.042 0.000 0.982 66 E CA 2.305 58.684 56.400 -0.034 0.000 0.809 66 E CB 0.110 29.804 29.700 -0.010 0.000 0.756 66 E HN -0.250 7.927 8.360 -0.066 0.144 0.459 67 L N -3.673 117.504 121.223 -0.077 0.000 2.201 67 L HA -0.278 4.029 4.340 -0.054 0.000 0.212 67 L C 2.152 178.959 176.870 -0.104 0.000 1.105 67 L CA 2.178 56.952 54.840 -0.109 0.000 0.775 67 L CB -0.246 41.661 42.059 -0.253 0.000 0.913 67 L HN -0.643 7.445 8.230 -0.093 0.086 0.440 68 Q N -2.895 116.843 119.800 -0.104 0.000 2.137 68 Q HA -0.135 4.158 4.340 -0.078 0.000 0.198 68 Q C 1.355 177.325 176.000 -0.049 0.000 0.960 68 Q CA 1.929 57.684 55.803 -0.080 0.000 0.847 68 Q CB 0.337 29.023 28.738 -0.088 0.000 0.915 68 Q HN -0.238 7.846 8.270 -0.114 0.118 0.448 69 K N -1.736 118.639 120.400 -0.042 0.000 2.004 69 K HA -0.142 4.163 4.320 -0.024 0.000 0.217 69 K C 0.628 177.221 176.600 -0.013 0.000 1.026 69 K CA 1.987 58.259 56.287 -0.025 0.000 0.979 69 K CB 0.528 33.015 32.500 -0.022 0.000 0.818 69 K HN -0.470 7.749 8.250 -0.051 0.000 0.447 70 D N -5.215 115.183 120.400 -0.004 0.000 1.847 70 D HA 0.013 4.661 4.640 0.013 0.000 0.433 70 D C -1.280 175.032 176.300 0.020 0.000 1.046 70 D CA 0.475 54.481 54.000 0.010 0.000 1.009 70 D CB 1.607 42.413 40.800 0.010 0.000 1.834 70 D HN 0.059 8.425 8.370 -0.007 0.000 0.542 71 I N 0.000 120.579 120.570 0.015 0.000 2.984 71 I HA 0.000 4.189 4.170 0.032 0.000 0.288 71 I CA 0.000 61.314 61.300 0.023 0.000 1.566 71 I CB 0.000 38.016 38.000 0.026 0.000 1.214 71 I HN 0.000 8.215 8.210 0.008 0.000 0.494