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 1ctl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQKVGGSDG CPRCGQAVYA AEKVIGAGKS WHKSCFRCAK CGKSLESTTL DATA SEQUENCE ADKDGEIYCK GCYAKNFGPK GFGFGQGAGA LIHSQ 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 4.441 4.480 -0.065 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 A N 1.692 124.484 122.820 -0.048 0.000 2.320 2 A HA 0.376 4.674 4.320 -0.036 0.000 0.334 2 A C -0.893 176.658 177.584 -0.054 0.000 1.147 2 A CA -0.246 51.766 52.037 -0.043 0.000 0.820 2 A CB 1.260 20.240 19.000 -0.032 0.000 1.218 2 A HN 0.085 8.202 8.150 -0.056 0.000 0.482 3 Q N -0.491 119.283 119.800 -0.044 0.000 3.244 3 Q HA -0.324 3.994 4.340 -0.036 0.000 0.024 3 Q C -1.592 174.380 176.000 -0.047 0.000 1.715 3 Q CA 0.461 56.236 55.803 -0.046 0.000 0.237 3 Q CB 0.538 29.241 28.738 -0.057 0.000 0.588 3 Q HN 0.298 8.547 8.270 -0.036 0.000 0.322 4 K N 2.470 122.847 120.400 -0.039 0.000 2.375 4 K HA 0.186 4.482 4.320 -0.040 0.000 0.249 4 K C -1.007 175.575 176.600 -0.030 0.000 0.942 4 K CA -0.732 55.534 56.287 -0.035 0.000 0.806 4 K CB 1.344 33.828 32.500 -0.027 0.000 1.227 4 K HN 0.107 8.336 8.250 -0.034 0.000 0.430 5 V N 0.934 120.832 119.914 -0.027 0.000 5.306 5 V HA -0.306 3.805 4.120 -0.015 0.000 0.296 5 V C -1.049 175.031 176.094 -0.022 0.000 0.463 5 V CA 0.793 63.081 62.300 -0.019 0.000 0.715 5 V CB -0.577 31.238 31.823 -0.014 0.000 0.548 5 V HN 0.393 8.567 8.190 -0.027 0.000 1.307 6 G N -1.554 107.227 108.800 -0.032 0.000 2.697 6 G HA2 -0.092 3.846 3.960 -0.037 0.000 0.684 6 G HA3 -0.092 3.851 3.960 -0.028 0.000 0.684 6 G C -1.431 173.435 174.900 -0.056 0.000 1.274 6 G CA -0.504 44.574 45.100 -0.037 0.000 0.806 6 G HN -0.513 7.745 8.290 -0.038 0.009 0.644 7 G N 2.449 111.203 108.800 -0.077 0.000 3.035 7 G HA2 -0.267 3.626 3.960 -0.113 0.000 0.674 7 G HA3 -0.267 3.639 3.960 -0.091 0.000 0.674 7 G C -0.515 174.281 174.900 -0.172 0.000 1.159 7 G CA -0.350 44.684 45.100 -0.110 0.000 1.098 7 G HN -0.144 8.226 8.290 -0.070 -0.122 0.473 8 S N 4.658 120.202 115.700 -0.261 0.000 2.994 8 S HA -0.478 3.842 4.470 -0.471 -0.133 0.848 8 S C -2.344 172.138 174.600 -0.196 0.000 0.929 8 S CA 1.287 59.277 58.200 -0.349 0.000 1.388 8 S CB 0.003 62.954 63.200 -0.414 0.000 1.001 8 S HN 0.309 8.474 8.310 -0.241 0.000 0.347 9 D N 4.500 124.802 120.400 -0.164 0.000 2.738 9 D HA 0.279 4.848 4.640 -0.118 0.000 0.218 9 D C -1.300 174.921 176.300 -0.133 0.000 1.345 9 D CA -0.528 53.398 54.000 -0.124 0.000 0.943 9 D CB 2.331 43.072 40.800 -0.098 0.000 1.514 9 D HN -0.163 8.101 8.370 -0.177 0.000 0.585 10 G N 0.355 109.072 108.800 -0.139 0.000 2.552 10 G HA2 0.478 4.451 3.960 -0.138 0.000 0.324 10 G HA3 0.478 4.374 3.960 -0.106 0.000 0.324 10 G C -1.360 173.409 174.900 -0.219 0.000 1.217 10 G CA -2.117 42.895 45.100 -0.147 0.000 0.989 10 G HN -0.154 8.059 8.290 -0.127 0.000 0.490 11 C N 2.276 121.444 119.300 -0.220 0.000 2.335 11 C HA 0.690 4.971 4.460 -0.299 0.000 0.318 11 C C -1.260 173.631 174.990 -0.165 0.000 1.150 11 C CA -3.524 55.344 59.018 -0.251 0.000 1.466 11 C CB 0.375 27.922 27.740 -0.321 0.000 2.024 11 C HN 0.423 8.444 8.230 -0.160 0.113 0.429 12 P HA -0.079 4.250 4.420 -0.152 0.000 0.223 12 P C -0.147 177.057 177.300 -0.159 0.000 1.144 12 P CA 1.811 64.785 63.100 -0.209 0.000 0.783 12 P CB -0.068 31.453 31.700 -0.298 0.000 0.771 13 R N -1.665 118.755 120.500 -0.133 0.000 2.046 13 R HA -0.037 4.268 4.340 -0.058 0.000 0.223 13 R C 1.330 177.647 176.300 0.029 0.000 1.179 13 R CA 0.999 57.080 56.100 -0.033 0.000 0.952 13 R CB 0.169 30.514 30.300 0.076 0.000 0.843 13 R HN 0.118 8.216 8.270 -0.164 0.073 0.439 14 C N -5.028 114.318 119.300 0.077 0.000 2.594 14 C HA 0.409 4.908 4.460 0.065 0.000 0.265 14 C C 1.193 176.216 174.990 0.056 0.000 1.351 14 C CA -0.732 58.336 59.018 0.084 0.000 1.744 14 C CB 1.476 29.292 27.740 0.127 0.000 1.890 14 C HN -0.100 8.189 8.230 0.099 0.000 0.551 15 G N 1.936 110.757 108.800 0.034 0.000 2.136 15 G HA2 -0.378 3.612 3.960 -0.013 0.000 0.242 15 G HA3 -0.378 3.589 3.960 0.012 0.000 0.242 15 G C -1.020 173.900 174.900 0.034 0.000 0.989 15 G CA 0.083 45.192 45.100 0.014 0.000 0.682 15 G HN 0.060 8.341 8.290 0.028 0.025 0.522 16 Q N -0.299 119.548 119.800 0.077 0.000 2.204 16 Q HA 0.225 4.607 4.340 0.070 0.000 0.254 16 Q C -1.699 174.336 176.000 0.059 0.000 0.981 16 Q CA -1.046 54.819 55.803 0.104 0.000 0.897 16 Q CB 2.459 31.311 28.738 0.191 0.000 1.273 16 Q HN -0.454 7.837 8.270 0.102 0.040 0.464 17 A N 0.426 123.284 122.820 0.064 0.000 2.355 17 A HA 0.696 5.066 4.320 -0.053 -0.082 0.324 17 A C -1.450 176.193 177.584 0.097 0.000 1.117 17 A CA -1.189 50.866 52.037 0.029 0.000 0.785 17 A CB 1.796 20.818 19.000 0.037 0.000 1.254 17 A HN 0.237 8.440 8.150 0.088 0.000 0.453 18 V N -0.300 119.642 119.914 0.047 0.000 2.547 18 V HA 0.257 4.499 4.120 0.203 0.000 0.299 18 V C -1.095 175.078 176.094 0.132 0.000 1.040 18 V CA -1.102 61.267 62.300 0.114 0.000 0.913 18 V CB 1.789 33.634 31.823 0.037 0.000 0.992 18 V HN 0.075 8.135 8.190 -0.046 0.103 0.449 19 Y N 7.595 127.915 120.300 0.033 0.000 2.673 19 Y HA -0.058 4.498 4.550 0.011 0.000 0.278 19 Y C 0.892 176.808 175.900 0.026 0.000 1.127 19 Y CA 2.559 60.672 58.100 0.021 0.000 1.261 19 Y CB 1.239 39.711 38.460 0.019 0.000 1.412 19 Y HN 0.444 8.900 8.280 0.293 0.000 0.496 20 A N -0.907 122.032 122.820 0.199 0.000 2.178 20 A HA -0.146 4.242 4.320 0.114 0.000 0.218 20 A C -0.758 176.876 177.584 0.084 0.000 1.157 20 A CA 0.775 52.886 52.037 0.122 0.000 0.689 20 A CB -0.743 18.322 19.000 0.109 0.000 0.787 20 A HN -0.106 8.178 8.150 0.222 0.000 0.465 21 A N -3.040 119.824 122.820 0.074 0.000 1.758 21 A HA -0.293 4.266 4.320 0.018 -0.229 0.226 21 A C -0.207 177.423 177.584 0.077 0.000 1.327 21 A CA 0.883 52.945 52.037 0.042 0.000 0.681 21 A CB -1.689 17.317 19.000 0.009 0.000 1.173 21 A HN -0.292 7.961 8.150 0.099 -0.044 0.234 22 E N 0.943 121.214 120.200 0.118 0.000 2.496 22 E HA 0.037 4.461 4.350 0.124 0.000 0.202 22 E C -1.075 175.605 176.600 0.133 0.000 1.021 22 E CA -1.710 54.786 56.400 0.160 0.000 1.015 22 E CB 0.617 30.489 29.700 0.286 0.000 1.102 22 E HN 0.405 8.828 8.360 0.106 0.000 0.452 23 K N -0.860 119.580 120.400 0.068 0.000 2.322 23 K HA 0.301 4.865 4.320 0.013 -0.237 0.283 23 K C 0.018 176.684 176.600 0.110 0.000 1.042 23 K CA -0.776 55.537 56.287 0.044 0.000 0.958 23 K CB 0.363 32.860 32.500 -0.005 0.000 0.984 23 K HN -0.513 7.673 8.250 0.048 0.093 0.473 24 V N 0.088 120.110 119.914 0.180 0.000 3.420 24 V HA 0.312 4.555 4.120 0.204 0.000 0.295 24 V C -1.685 174.588 176.094 0.298 0.000 1.201 24 V CA -3.235 59.226 62.300 0.268 0.000 0.995 24 V CB 2.467 34.562 31.823 0.452 0.000 1.244 24 V HN 0.886 9.067 8.190 0.174 0.114 0.466 25 I N -6.328 114.467 120.570 0.376 0.000 3.004 25 I HA 0.832 5.436 4.170 0.360 -0.218 0.305 25 I C -1.243 175.140 176.117 0.443 0.000 1.312 25 I CA -1.415 60.094 61.300 0.349 0.000 0.992 25 I CB 4.979 43.080 38.000 0.169 0.000 1.282 25 I HN -0.242 8.191 8.210 0.371 0.000 0.449 26 G N -0.076 108.994 108.800 0.450 0.000 2.728 26 G HA2 0.264 4.570 3.960 0.230 0.000 0.294 26 G HA3 0.264 4.498 3.960 0.457 0.000 0.294 26 G C -1.349 173.691 174.900 0.232 0.000 1.398 26 G CA 0.041 45.353 45.100 0.353 0.000 1.183 26 G HN -0.080 8.431 8.290 0.369 0.000 0.578 27 A N 3.592 126.489 122.820 0.128 0.000 1.888 27 A HA -0.409 3.942 4.320 0.052 0.000 0.344 27 A C -0.580 177.037 177.584 0.055 0.000 1.767 27 A CA 2.549 54.632 52.037 0.077 0.000 1.063 27 A CB -1.344 17.703 19.000 0.079 0.000 1.470 27 A HN 0.444 8.920 8.150 0.104 -0.264 0.706 28 G N -2.610 106.216 108.800 0.044 0.000 4.956 28 G HA2 -0.026 3.942 3.960 0.014 0.000 0.263 28 G HA3 -0.026 3.929 3.960 -0.009 0.000 0.263 28 G C -0.766 174.108 174.900 -0.043 0.000 0.958 28 G CA -0.084 45.019 45.100 0.005 0.000 0.749 28 G HN -0.130 8.184 8.290 0.057 0.009 0.356 29 K N 1.298 121.675 120.400 -0.039 0.000 2.098 29 K HA 0.317 4.456 4.320 -0.302 0.000 0.244 29 K C -1.040 175.420 176.600 -0.234 0.000 1.014 29 K CA -1.531 54.608 56.287 -0.247 0.000 0.917 29 K CB 1.912 34.140 32.500 -0.453 0.000 1.072 29 K HN 0.522 8.683 8.250 0.067 0.128 0.477 30 S N -1.735 113.658 115.700 -0.511 0.000 2.540 30 S HA 0.526 5.198 4.470 0.009 -0.197 0.275 30 S C -1.259 173.033 174.600 -0.515 0.000 1.123 30 S CA -0.915 57.103 58.200 -0.305 0.000 0.907 30 S CB 1.914 65.017 63.200 -0.162 0.000 1.081 30 S HN 0.031 7.906 8.310 -0.726 0.000 0.476 31 W N 1.265 122.408 121.300 -0.262 0.000 3.060 31 W HA 0.411 4.907 4.660 -0.273 0.000 0.346 31 W C -0.812 175.588 176.519 -0.199 0.000 1.194 31 W CA -1.524 55.636 57.345 -0.307 0.000 1.105 31 W CB 1.531 30.635 29.460 -0.593 0.000 1.487 31 W HN 0.270 8.496 8.180 0.263 0.112 0.592 32 H N 0.091 119.258 119.070 0.162 0.000 2.546 32 H HA 0.295 5.066 4.556 0.106 -0.151 0.365 32 H C 1.768 177.186 175.328 0.150 0.000 1.220 32 H CA 0.039 56.160 56.048 0.122 0.000 1.386 32 H CB 1.962 31.779 29.762 0.092 0.000 1.510 32 H HN 0.403 8.866 8.280 0.305 0.000 0.591 33 K N 1.286 121.863 120.400 0.297 0.000 2.280 33 K HA -0.309 4.153 4.320 0.237 0.000 0.202 33 K C -0.467 176.246 176.600 0.188 0.000 1.047 33 K CA 3.070 59.485 56.287 0.215 0.000 0.942 33 K CB 0.120 32.707 32.500 0.144 0.000 0.739 33 K HN -0.047 8.392 8.250 0.314 0.000 0.457 34 S N -5.926 109.876 115.700 0.170 0.000 2.809 34 S HA 0.243 4.780 4.470 0.112 0.000 0.248 34 S C -0.847 173.826 174.600 0.122 0.000 1.071 34 S CA -0.843 57.423 58.200 0.110 0.000 1.059 34 S CB -0.766 62.461 63.200 0.044 0.000 0.923 34 S HN -0.045 8.342 8.310 0.195 0.040 0.516 35 C N -0.156 119.256 119.300 0.187 0.000 3.403 35 C HA 0.191 4.742 4.460 0.150 0.000 0.317 35 C C -0.710 174.377 174.990 0.163 0.000 1.346 35 C CA -0.305 58.827 59.018 0.190 0.000 1.743 35 C CB 0.455 28.357 27.740 0.271 0.000 2.308 35 C HN -0.480 7.729 8.230 0.230 0.159 0.675 36 F N 2.744 122.694 119.950 -0.000 0.000 2.518 36 F HA -0.187 4.058 4.527 -0.470 0.000 0.375 36 F C -1.386 174.316 175.800 -0.164 0.000 1.097 36 F CA 1.346 59.200 58.000 -0.244 0.000 1.108 36 F CB 0.305 39.109 39.000 -0.327 0.000 1.078 36 F HN -0.873 7.573 8.300 0.243 0.000 0.564 37 R N 8.077 128.616 120.500 0.066 0.000 2.310 37 R HA 0.274 4.671 4.340 0.094 0.000 0.316 37 R C -1.135 175.217 176.300 0.087 0.000 1.004 37 R CA -1.446 54.712 56.100 0.098 0.000 0.900 37 R CB 1.158 31.538 30.300 0.134 0.000 1.152 37 R HN -0.135 8.082 8.270 -0.089 0.000 0.513 38 C N 6.338 125.683 119.300 0.075 0.000 2.648 38 C HA -0.157 4.520 4.460 0.099 -0.158 0.406 38 C C -0.164 174.886 174.990 0.100 0.000 1.406 38 C CA 0.379 59.450 59.018 0.088 0.000 1.610 38 C CB -0.297 27.487 27.740 0.074 0.000 2.451 38 C HN 0.124 8.393 8.230 0.066 0.000 0.608 39 A N 8.140 131.034 122.820 0.124 0.000 2.988 39 A HA 0.141 4.515 4.320 0.090 0.000 0.288 39 A C -0.980 176.666 177.584 0.103 0.000 1.385 39 A CA 0.394 52.497 52.037 0.110 0.000 1.001 39 A CB -0.650 18.421 19.000 0.118 0.000 1.071 39 A HN 0.470 8.706 8.150 0.144 0.000 0.608 40 K N -1.315 119.145 120.400 0.101 0.000 2.585 40 K HA 0.113 4.462 4.320 0.048 0.000 0.198 40 K C 0.422 177.050 176.600 0.046 0.000 1.403 40 K CA 0.698 57.029 56.287 0.074 0.000 1.021 40 K CB 1.533 34.100 32.500 0.111 0.000 1.558 40 K HN -0.068 8.143 8.250 0.109 0.104 0.524 41 C N -3.425 115.910 119.300 0.058 0.000 2.780 41 C HA 0.487 4.964 4.460 0.029 0.000 0.267 41 C C 1.106 176.120 174.990 0.041 0.000 1.266 41 C CA -0.774 58.269 59.018 0.041 0.000 1.709 41 C CB 1.874 29.637 27.740 0.039 0.000 1.975 41 C HN -0.286 7.991 8.230 0.078 0.000 0.582 42 G N 1.782 110.613 108.800 0.052 0.000 2.132 42 G HA2 -0.402 3.643 3.960 0.059 0.000 0.234 42 G HA3 -0.402 3.584 3.960 0.043 0.000 0.234 42 G C -1.495 173.435 174.900 0.049 0.000 0.989 42 G CA 0.004 45.135 45.100 0.051 0.000 0.676 42 G HN 0.079 8.466 8.290 0.064 -0.058 0.522 43 K N 0.165 120.595 120.400 0.049 0.000 2.156 43 K HA 0.227 4.570 4.320 0.039 0.000 0.254 43 K C -0.692 175.936 176.600 0.047 0.000 0.950 43 K CA -1.690 54.622 56.287 0.042 0.000 0.849 43 K CB 2.001 34.521 32.500 0.033 0.000 1.100 43 K HN -0.595 7.649 8.250 0.052 0.037 0.434 44 S N 3.054 118.781 115.700 0.046 0.000 2.549 44 S HA -0.051 4.589 4.470 0.065 -0.130 0.283 44 S C -0.409 174.212 174.600 0.035 0.000 1.320 44 S CA 1.533 59.763 58.200 0.051 0.000 1.058 44 S CB 0.466 63.696 63.200 0.050 0.000 0.882 44 S HN 0.204 8.538 8.310 0.040 0.000 0.498 45 L N 4.769 126.013 121.223 0.035 0.000 2.805 45 L HA 0.284 4.617 4.340 -0.012 0.000 0.242 45 L C -1.438 175.423 176.870 -0.014 0.000 1.180 45 L CA -1.137 53.698 54.840 -0.007 0.000 1.001 45 L CB 1.472 43.497 42.059 -0.056 0.000 1.864 45 L HN -0.006 8.263 8.230 0.064 0.000 0.551 46 E N -1.759 118.405 120.200 -0.059 0.000 2.396 46 E HA 0.306 4.645 4.350 -0.018 0.000 0.251 46 E C 0.894 177.434 176.600 -0.101 0.000 0.949 46 E CA -1.262 55.106 56.400 -0.053 0.000 0.834 46 E CB 1.376 31.047 29.700 -0.048 0.000 1.309 46 E HN 0.178 8.477 8.360 -0.102 0.000 0.405 47 S N -0.742 114.918 115.700 -0.068 0.000 2.338 47 S HA -0.054 4.400 4.470 -0.027 0.000 0.218 47 S C 0.825 175.336 174.600 -0.149 0.000 1.032 47 S CA 2.601 60.763 58.200 -0.063 0.000 0.999 47 S CB 0.328 63.519 63.200 -0.015 0.000 0.905 47 S HN 0.289 8.574 8.310 -0.041 0.000 0.439 48 T N -0.081 114.397 114.554 -0.127 0.000 3.313 48 T HA 0.184 4.428 4.350 -0.176 0.000 0.263 48 T C -1.638 172.974 174.700 -0.146 0.000 0.983 48 T CA -0.430 61.588 62.100 -0.137 0.000 0.963 48 T CB 0.032 68.855 68.868 -0.076 0.000 1.141 48 T HN -0.159 8.026 8.240 -0.090 0.000 0.526 49 T N 3.624 118.058 114.554 -0.200 0.000 3.583 49 T HA 0.216 4.490 4.350 -0.128 0.000 0.266 49 T C -2.036 172.520 174.700 -0.240 0.000 1.296 49 T CA -0.988 61.014 62.100 -0.164 0.000 1.668 49 T CB -0.598 68.214 68.868 -0.094 0.000 0.832 49 T HN -0.282 7.738 8.240 -0.248 0.071 0.649 50 L N -1.130 119.899 121.223 -0.323 0.000 2.502 50 L HA 0.933 5.102 4.340 -0.372 -0.052 0.253 50 L C -2.689 173.959 176.870 -0.369 0.000 1.070 50 L CA -1.348 53.213 54.840 -0.466 0.000 0.871 50 L CB 4.351 45.818 42.059 -0.987 0.000 1.487 50 L HN -0.761 7.296 8.230 -0.288 0.000 0.408 51 A N -1.561 121.028 122.820 -0.384 0.000 2.485 51 A HA 0.398 4.544 4.320 -0.291 0.000 0.285 51 A C -2.793 174.569 177.584 -0.370 0.000 1.045 51 A CA 0.306 52.124 52.037 -0.365 0.000 0.792 51 A CB 2.192 20.940 19.000 -0.421 0.000 1.307 51 A HN 0.038 7.948 8.150 -0.400 0.000 0.406 52 D N 1.889 122.169 120.400 -0.201 0.000 2.340 52 D HA 0.130 4.742 4.640 -0.047 0.000 0.251 52 D C -0.533 175.702 176.300 -0.110 0.000 1.080 52 D CA -0.663 53.297 54.000 -0.067 0.000 0.971 52 D CB 1.831 42.694 40.800 0.105 0.000 1.137 52 D HN 0.057 8.334 8.370 -0.155 0.000 0.475 53 K N 0.219 120.610 120.400 -0.015 0.000 2.583 53 K HA 0.264 4.592 4.320 0.013 0.000 0.260 53 K C -1.381 175.261 176.600 0.069 0.000 0.931 53 K CA -0.197 56.100 56.287 0.016 0.000 0.849 53 K CB 2.939 35.450 32.500 0.017 0.000 1.347 53 K HN 0.175 8.462 8.250 0.062 0.000 0.425 54 D N 3.849 124.285 120.400 0.060 0.000 4.508 54 D HA -0.415 4.251 4.640 0.043 0.000 0.178 54 D C 0.050 176.386 176.300 0.061 0.000 0.644 54 D CA 3.520 57.554 54.000 0.057 0.000 1.244 54 D CB -0.361 40.477 40.800 0.063 0.000 0.727 54 D HN 0.592 8.990 8.370 0.046 0.000 0.495 55 G N -1.644 107.201 108.800 0.075 0.000 4.596 55 G HA2 0.170 4.177 3.960 0.078 0.000 0.276 55 G HA3 0.170 4.147 3.960 0.029 0.000 0.276 55 G C -1.150 173.831 174.900 0.135 0.000 1.013 55 G CA 0.167 45.312 45.100 0.074 0.000 0.778 55 G HN -0.248 8.092 8.290 0.084 0.000 0.389 56 E N 0.315 120.616 120.200 0.167 0.000 2.428 56 E HA 0.344 4.878 4.350 0.308 0.000 0.259 56 E C -2.435 174.280 176.600 0.193 0.000 0.930 56 E CA -1.607 54.927 56.400 0.222 0.000 0.823 56 E CB 4.140 33.947 29.700 0.178 0.000 1.403 56 E HN 0.025 8.367 8.360 0.140 0.102 0.415 57 I N -5.812 114.859 120.570 0.170 0.000 2.743 57 I HA 0.733 4.934 4.170 -0.147 -0.119 0.292 57 I C -2.626 173.526 176.117 0.058 0.000 1.343 57 I CA -0.804 60.506 61.300 0.016 0.000 1.038 57 I CB 3.052 41.068 38.000 0.027 0.000 1.311 57 I HN -0.008 8.329 8.210 0.211 0.000 0.426 58 Y N 0.525 120.845 120.300 0.033 0.000 2.693 58 Y HA 0.706 5.266 4.550 0.016 0.000 0.331 58 Y C -1.906 173.976 175.900 -0.029 0.000 1.092 58 Y CA -3.242 54.866 58.100 0.013 0.000 1.131 58 Y CB 2.069 40.547 38.460 0.029 0.000 1.318 58 Y HN -0.044 7.727 8.280 -0.849 0.000 0.510 59 C N -4.120 115.252 119.300 0.120 0.000 2.435 59 C HA 0.488 4.851 4.460 -0.161 0.000 0.333 59 C C 0.961 175.970 174.990 0.031 0.000 1.202 59 C CA -3.526 55.479 59.018 -0.021 0.000 1.830 59 C CB 3.215 30.939 27.740 -0.027 0.000 2.326 59 C HN 0.326 8.698 8.230 0.237 0.000 0.507 60 K N 2.643 123.011 120.400 -0.053 0.000 2.504 60 K HA -0.170 4.222 4.320 0.120 0.000 0.195 60 K C 1.562 178.192 176.600 0.050 0.000 1.036 60 K CA 1.702 58.002 56.287 0.022 0.000 0.984 60 K CB -0.266 32.206 32.500 -0.046 0.000 0.788 60 K HN 0.189 8.304 8.250 -0.139 0.051 0.488 61 G N -2.914 105.895 108.800 0.015 0.000 2.708 61 G HA2 -0.151 3.826 3.960 0.027 0.000 0.210 61 G HA3 -0.151 3.816 3.960 0.010 0.000 0.210 61 G C 0.313 175.251 174.900 0.065 0.000 1.141 61 G CA 1.655 46.773 45.100 0.030 0.000 0.788 61 G HN -0.306 7.939 8.290 -0.031 0.027 0.531 62 C N 0.087 119.454 119.300 0.110 0.000 2.544 62 C HA 0.256 4.761 4.460 0.074 0.000 0.475 62 C C 0.459 175.541 174.990 0.153 0.000 1.360 62 C CA 1.278 60.369 59.018 0.122 0.000 2.555 62 C CB 0.374 28.211 27.740 0.162 0.000 3.012 62 C HN -0.782 7.377 8.230 0.121 0.143 0.552 63 Y N 1.239 121.590 120.300 0.085 0.000 2.556 63 Y HA -0.328 4.276 4.550 0.089 0.000 0.290 63 Y C 0.493 176.457 175.900 0.107 0.000 1.149 63 Y CA 3.184 61.338 58.100 0.091 0.000 1.329 63 Y CB -0.410 38.103 38.460 0.087 0.000 0.975 63 Y HN -0.170 8.319 8.280 0.348 0.000 0.561 64 A N -1.419 121.504 122.820 0.172 0.000 1.864 64 A HA -0.126 4.288 4.320 0.157 0.000 0.213 64 A C 1.912 179.576 177.584 0.134 0.000 1.266 64 A CA 2.471 54.591 52.037 0.139 0.000 0.612 64 A CB -0.448 18.612 19.000 0.099 0.000 0.940 64 A HN -0.157 8.165 8.150 0.176 -0.066 0.463 65 K N -1.892 118.553 120.400 0.074 0.000 2.147 65 K HA -0.251 4.107 4.320 0.063 0.000 0.205 65 K C 1.100 177.667 176.600 -0.055 0.000 1.049 65 K CA 1.874 58.182 56.287 0.035 0.000 0.936 65 K CB 0.107 32.620 32.500 0.020 0.000 0.722 65 K HN -0.420 7.754 8.250 0.072 0.120 0.446 66 N N -0.992 117.653 118.700 -0.093 0.000 2.914 66 N HA 0.088 4.601 4.740 -0.378 0.000 0.304 66 N C 0.456 175.776 175.510 -0.318 0.000 1.727 66 N CA -1.337 51.567 53.050 -0.244 0.000 0.986 66 N CB 0.022 38.411 38.487 -0.163 0.000 1.297 66 N HN -0.011 8.214 8.380 -0.028 0.138 0.490 67 F N -1.168 118.679 119.950 -0.171 0.000 2.333 67 F HA 0.105 4.572 4.527 -0.452 -0.211 0.300 67 F C 0.148 175.779 175.800 -0.283 0.000 1.083 67 F CA 0.304 58.134 58.000 -0.284 0.000 1.395 67 F CB -0.037 38.843 39.000 -0.200 0.000 1.056 67 F HN -0.598 7.510 8.300 -0.224 0.057 0.529 68 G N -1.022 107.339 108.800 -0.731 0.000 3.025 68 G HA2 0.121 3.962 3.960 -0.198 0.000 0.305 68 G HA3 0.121 3.882 3.960 -0.331 0.000 0.305 68 G C -2.836 171.828 174.900 -0.393 0.000 1.568 68 G CA -1.450 43.401 45.100 -0.415 0.000 0.916 68 G HN -0.462 7.094 8.290 -1.128 0.057 0.502 69 P HA 0.071 4.383 4.420 -0.180 0.000 0.266 69 P C -0.850 176.381 177.300 -0.115 0.000 1.193 69 P CA -0.200 62.802 63.100 -0.164 0.000 0.770 69 P CB 0.945 32.578 31.700 -0.112 0.000 0.836 70 K N 1.037 121.387 120.400 -0.083 0.000 3.007 70 K HA 0.103 4.400 4.320 -0.038 0.000 0.285 70 K C -1.514 175.075 176.600 -0.019 0.000 2.911 70 K CA 0.304 56.564 56.287 -0.044 0.000 1.590 70 K CB 0.382 32.859 32.500 -0.038 0.000 3.131 70 K HN 0.511 8.711 8.250 -0.082 0.000 0.338 71 G N -0.978 107.826 108.800 0.005 0.000 2.442 71 G HA2 0.090 4.068 3.960 0.029 0.000 0.296 71 G HA3 0.090 4.064 3.960 0.023 0.000 0.296 71 G C -2.343 172.645 174.900 0.147 0.000 1.564 71 G CA 0.061 45.185 45.100 0.041 0.000 0.828 71 G HN -0.125 8.165 8.290 0.001 0.000 0.571 72 F N 0.526 120.450 119.950 -0.043 0.000 2.683 72 F HA 0.621 5.123 4.527 -0.043 0.000 0.333 72 F C -0.475 175.331 175.800 0.011 0.000 1.160 72 F CA 0.680 58.661 58.000 -0.032 0.000 1.099 72 F CB 2.398 41.371 39.000 -0.044 0.000 1.344 72 F HN 0.977 9.334 8.300 0.095 0.000 0.534 73 G N 5.469 113.862 108.800 -0.678 0.000 4.445 73 G HA2 -0.139 3.514 3.960 -0.511 0.000 0.228 73 G HA3 -0.139 3.710 3.960 -0.185 0.000 0.228 73 G C -0.988 173.791 174.900 -0.202 0.000 2.381 73 G CA 0.186 45.030 45.100 -0.428 0.000 0.984 73 G HN 0.411 8.190 8.290 -0.852 0.000 0.427 74 F N -1.385 118.203 119.950 -0.605 0.000 2.540 74 F HA -0.526 3.817 4.527 -0.307 0.000 0.731 74 F C 0.384 176.066 175.800 -0.197 0.000 0.485 74 F CA 1.593 59.396 58.000 -0.329 0.000 0.739 74 F CB -0.319 38.545 39.000 -0.226 0.000 1.605 74 F HN -0.018 7.684 8.300 -0.998 0.000 0.273 75 G N -1.363 107.482 108.800 0.076 0.000 2.539 75 G HA2 -0.005 3.970 3.960 0.025 0.000 0.258 75 G HA3 -0.005 3.966 3.960 0.017 0.000 0.258 75 G C -1.676 173.209 174.900 -0.026 0.000 1.202 75 G CA -0.300 44.811 45.100 0.018 0.000 0.851 75 G HN -0.061 8.238 8.290 0.098 0.050 0.556 76 Q N 0.421 120.208 119.800 -0.022 0.000 2.063 76 Q HA 0.011 4.330 4.340 -0.035 0.000 0.194 76 Q C 1.108 177.094 176.000 -0.023 0.000 0.974 76 Q CA 0.845 56.632 55.803 -0.026 0.000 0.827 76 Q CB 0.365 29.091 28.738 -0.020 0.000 0.902 76 Q HN 0.156 8.418 8.270 -0.012 0.000 0.462 77 G N -1.856 106.932 108.800 -0.019 0.000 2.905 77 G HA2 -0.194 3.754 3.960 -0.020 0.000 0.196 77 G HA3 -0.194 3.753 3.960 -0.022 0.000 0.196 77 G C -1.259 173.629 174.900 -0.020 0.000 1.044 77 G CA -0.456 44.632 45.100 -0.020 0.000 0.778 77 G HN -0.135 8.146 8.290 -0.016 0.000 0.474 78 A N 2.531 125.340 122.820 -0.018 0.000 2.582 78 A HA 0.498 4.806 4.320 -0.020 0.000 0.336 78 A C -0.824 176.755 177.584 -0.008 0.000 1.445 78 A CA -0.577 51.450 52.037 -0.016 0.000 0.997 78 A CB -0.784 18.205 19.000 -0.017 0.000 1.148 78 A HN -0.065 8.074 8.150 -0.017 0.000 0.514 79 G N 1.461 110.258 108.800 -0.005 0.000 2.613 79 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.218 79 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.218 79 G C -0.602 174.302 174.900 0.006 0.000 1.508 79 G CA 0.565 45.665 45.100 -0.000 0.000 0.788 79 G HN 0.596 8.881 8.290 -0.008 0.000 0.603 80 A N -0.325 122.500 122.820 0.008 0.000 2.898 80 A HA 0.198 4.531 4.320 0.021 0.000 0.192 80 A C 0.352 177.947 177.584 0.018 0.000 1.090 80 A CA 0.833 52.879 52.037 0.015 0.000 1.273 80 A CB -0.745 18.262 19.000 0.012 0.000 1.224 80 A HN -0.024 8.128 8.150 0.004 0.000 0.561 81 L N -1.366 119.867 121.223 0.016 0.000 2.095 81 L HA 0.147 4.496 4.340 0.016 0.000 0.204 81 L C 0.399 177.296 176.870 0.046 0.000 1.080 81 L CA 0.987 55.838 54.840 0.019 0.000 0.759 81 L CB 0.115 42.176 42.059 0.003 0.000 0.914 81 L HN -0.381 7.855 8.230 0.011 0.000 0.439 82 I N -4.361 116.252 120.570 0.071 0.000 7.004 82 I HA -0.509 3.801 4.170 0.233 0.000 0.126 82 I C -0.927 175.340 176.117 0.250 0.000 1.826 82 I CA 0.883 62.281 61.300 0.163 0.000 2.066 82 I CB -1.196 36.862 38.000 0.097 0.000 3.565 82 I HN -0.327 7.912 8.210 0.048 0.000 0.178 83 H N 0.184 119.252 119.070 -0.003 0.000 2.876 83 H HA -0.381 4.173 4.556 -0.003 0.000 0.089 83 H C 0.320 175.647 175.328 -0.003 0.000 0.604 83 H CA 2.561 58.607 56.048 -0.003 0.000 1.675 83 H CB -1.456 28.304 29.762 -0.002 0.000 1.917 83 H HN 0.330 8.631 8.280 0.034 0.000 0.923 84 S N 0.551 116.344 115.700 0.155 0.000 2.446 84 S HA -0.078 4.433 4.470 0.069 0.000 0.225 84 S C -0.188 174.440 174.600 0.046 0.000 1.016 84 S CA 1.199 59.444 58.200 0.075 0.000 0.943 84 S CB 1.009 64.238 63.200 0.048 0.000 0.786 84 S HN -0.118 8.270 8.310 0.177 0.029 0.508 85 Q N 0.000 119.828 119.800 0.047 0.000 2.315 85 Q HA 0.000 4.524 4.340 0.029 -0.166 0.214 85 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 85 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 85 Q HN 0.000 8.285 8.270 0.067 0.025 0.481