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 2jz7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIFEDKFIIT TADEIPGLQL YSLGIASTIS DNVDEIVENL RKQVKAKGGM DATA SEQUENCE GLIAFRITCA DGKFLGYGTI VKADEAQFTM A 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 4.619 4.480 0.232 0.000 0.227 1 M C 0.000 176.234 176.300 -0.111 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 I N -2.499 117.833 120.570 -0.396 0.000 3.956 2 I HA 0.204 4.282 4.170 -0.154 0.000 0.333 2 I C -0.110 175.828 176.117 -0.298 0.000 1.302 2 I CA -0.047 61.069 61.300 -0.306 0.000 1.122 2 I CB -0.771 37.038 38.000 -0.317 0.000 1.013 2 I HN -0.301 7.489 8.210 -0.701 0.000 0.405 3 F N 0.525 120.477 119.950 0.004 0.000 2.171 3 F HA -0.272 4.257 4.527 0.004 0.000 0.300 3 F C 1.201 177.006 175.800 0.008 0.000 1.090 3 F CA 1.588 59.592 58.000 0.006 0.000 1.293 3 F CB -0.427 38.580 39.000 0.011 0.000 1.013 3 F HN -0.403 7.507 8.300 -0.533 0.070 0.486 4 E N -1.556 118.749 120.200 0.176 0.000 3.996 4 E HA -0.474 3.931 4.350 0.091 0.000 0.219 4 E C -0.311 176.357 176.600 0.113 0.000 1.257 4 E CA 1.755 58.218 56.400 0.105 0.000 2.137 4 E CB -1.028 28.704 29.700 0.054 0.000 1.853 4 E HN 0.141 8.601 8.360 0.185 0.011 0.288 5 D N 2.122 122.583 120.400 0.102 0.000 2.525 5 D HA -0.118 4.565 4.640 0.072 0.000 0.235 5 D C 0.439 176.793 176.300 0.091 0.000 1.137 5 D CA 1.865 55.914 54.000 0.082 0.000 0.868 5 D CB 0.240 41.076 40.800 0.059 0.000 1.180 5 D HN -0.026 8.386 8.370 0.094 0.014 0.465 6 K N 1.909 122.359 120.400 0.083 0.000 2.638 6 K HA 0.058 4.406 4.320 0.046 0.000 0.207 6 K C -1.092 175.563 176.600 0.093 0.000 1.429 6 K CA 0.609 56.944 56.287 0.079 0.000 0.957 6 K CB 1.976 34.533 32.500 0.095 0.000 1.733 6 K HN 0.142 8.447 8.250 0.091 0.000 0.474 7 F N 0.498 120.443 119.950 -0.009 0.000 2.424 7 F HA 0.421 5.166 4.527 -0.024 -0.233 0.356 7 F C -0.397 175.388 175.800 -0.025 0.000 1.110 7 F CA -0.028 57.959 58.000 -0.020 0.000 1.161 7 F CB 0.802 39.788 39.000 -0.023 0.000 1.115 7 F HN -0.425 8.020 8.300 0.241 0.000 0.507 8 I N 8.175 128.310 120.570 -0.725 0.000 2.619 8 I HA 0.275 4.257 4.170 -0.314 0.000 0.292 8 I C -2.072 173.656 176.117 -0.649 0.000 1.100 8 I CA -1.092 59.914 61.300 -0.490 0.000 1.043 8 I CB 4.143 41.997 38.000 -0.243 0.000 1.239 8 I HN -0.217 7.463 8.210 -0.882 0.000 0.420 9 I N 6.113 126.423 120.570 -0.434 0.000 2.389 9 I HA 0.365 4.297 4.170 -0.398 0.000 0.288 9 I C -1.209 174.778 176.117 -0.217 0.000 0.999 9 I CA -0.999 60.087 61.300 -0.356 0.000 1.129 9 I CB 1.643 39.461 38.000 -0.303 0.000 1.288 9 I HN 0.337 8.372 8.210 -0.291 0.000 0.444 10 T N 9.686 124.137 114.554 -0.171 0.000 2.841 10 T HA 0.370 4.668 4.350 -0.088 0.000 0.283 10 T C -1.471 173.200 174.700 -0.050 0.000 1.000 10 T CA -1.535 60.507 62.100 -0.096 0.000 0.977 10 T CB 1.514 70.335 68.868 -0.078 0.000 0.979 10 T HN 0.156 8.286 8.240 -0.182 0.000 0.446 11 T N 9.024 123.571 114.554 -0.011 0.000 2.788 11 T HA 0.169 4.760 4.350 0.074 -0.197 0.296 11 T C -0.155 174.564 174.700 0.030 0.000 1.009 11 T CA -0.203 61.928 62.100 0.052 0.000 0.949 11 T CB 0.328 69.266 68.868 0.118 0.000 0.946 11 T HN 0.258 8.485 8.240 -0.021 0.000 0.453 12 A N 6.323 129.157 122.820 0.023 0.000 2.519 12 A HA -0.369 3.960 4.320 0.015 0.000 0.297 12 A C -1.616 175.973 177.584 0.009 0.000 1.472 12 A CA 1.082 53.129 52.037 0.017 0.000 0.739 12 A CB -0.649 18.364 19.000 0.023 0.000 1.096 12 A HN 0.729 8.893 8.150 0.022 0.000 0.414 13 D N -1.942 118.459 120.400 0.001 0.000 2.548 13 D HA 0.049 4.689 4.640 0.001 0.000 0.214 13 D C -0.910 175.385 176.300 -0.008 0.000 1.345 13 D CA -0.991 53.007 54.000 -0.003 0.000 0.945 13 D CB 2.179 42.974 40.800 -0.008 0.000 1.499 13 D HN -0.168 8.201 8.370 -0.002 0.000 0.579 14 E N 2.031 122.229 120.200 -0.003 0.000 2.428 14 E HA 0.006 4.353 4.350 -0.005 0.000 0.257 14 E C -0.493 176.103 176.600 -0.007 0.000 1.197 14 E CA -0.137 56.261 56.400 -0.003 0.000 0.974 14 E CB 0.656 30.359 29.700 0.004 0.000 0.976 14 E HN 0.083 8.443 8.360 0.001 0.000 0.463 15 I N -0.906 119.661 120.570 -0.005 0.000 2.871 15 I HA 0.273 4.439 4.170 -0.006 0.000 0.284 15 I C -2.212 173.908 176.117 0.005 0.000 1.390 15 I CA -2.747 58.550 61.300 -0.005 0.000 0.958 15 I CB -0.280 37.711 38.000 -0.016 0.000 1.618 15 I HN -0.021 8.188 8.210 -0.002 0.000 0.595 16 P HA -0.046 4.385 4.420 0.020 0.000 0.270 16 P C 0.862 178.173 177.300 0.018 0.000 1.223 16 P CA 0.681 63.790 63.100 0.016 0.000 0.785 16 P CB 0.420 32.129 31.700 0.014 0.000 0.923 17 G N -1.273 107.542 108.800 0.024 0.000 2.195 17 G HA2 -0.324 3.652 3.960 0.025 0.000 0.246 17 G HA3 -0.324 3.649 3.960 0.021 0.000 0.246 17 G C -1.395 173.526 174.900 0.036 0.000 0.984 17 G CA -0.095 45.021 45.100 0.026 0.000 0.633 17 G HN 0.213 8.519 8.290 0.028 0.000 0.525 18 L N 0.553 121.799 121.223 0.037 0.000 2.365 18 L HA 0.222 4.599 4.340 0.061 0.000 0.273 18 L C -1.022 175.878 176.870 0.051 0.000 1.000 18 L CA -0.992 53.877 54.840 0.048 0.000 0.819 18 L CB 1.748 43.829 42.059 0.036 0.000 1.284 18 L HN -0.612 7.559 8.230 0.031 0.078 0.418 19 Q N 2.324 122.161 119.800 0.062 0.000 2.361 19 Q HA 0.082 4.462 4.340 0.067 0.000 0.250 19 Q C -1.334 174.707 176.000 0.068 0.000 1.023 19 Q CA -0.845 54.999 55.803 0.067 0.000 0.915 19 Q CB 0.041 28.823 28.738 0.074 0.000 1.238 19 Q HN 0.280 8.593 8.270 0.071 0.000 0.451 20 L N 3.217 124.482 121.223 0.070 0.000 2.325 20 L HA 0.042 4.420 4.340 0.064 0.000 0.279 20 L C -1.371 175.587 176.870 0.146 0.000 1.054 20 L CA -0.675 54.210 54.840 0.075 0.000 0.804 20 L CB 0.847 42.928 42.059 0.038 0.000 1.200 20 L HN 0.166 8.435 8.230 0.065 0.000 0.436 21 Y N 3.700 123.995 120.300 -0.008 0.000 2.350 21 Y HA 0.262 4.814 4.550 0.002 0.000 0.338 21 Y C -1.612 174.286 175.900 -0.003 0.000 0.961 21 Y CA -1.929 56.169 58.100 -0.004 0.000 1.100 21 Y CB 3.154 41.610 38.460 -0.008 0.000 1.179 21 Y HN -0.025 8.353 8.280 0.148 -0.009 0.454 22 S N 6.579 122.073 115.700 -0.343 0.000 2.531 22 S HA 0.130 4.586 4.470 -0.285 -0.157 0.279 22 S C 0.012 174.100 174.600 -0.854 0.000 1.305 22 S CA -0.080 57.857 58.200 -0.439 0.000 1.058 22 S CB 0.324 63.422 63.200 -0.171 0.000 0.899 22 S HN 0.420 8.765 8.310 0.059 0.000 0.493 23 L N 5.842 126.753 121.223 -0.520 0.000 2.906 23 L HA 0.333 4.385 4.340 -0.479 0.000 0.255 23 L C -0.980 175.778 176.870 -0.186 0.000 1.166 23 L CA -0.798 53.803 54.840 -0.399 0.000 0.977 23 L CB 0.172 42.066 42.059 -0.276 0.000 1.313 23 L HN 0.261 8.288 8.230 -0.338 0.000 0.549 24 G N -1.432 107.278 108.800 -0.150 0.000 2.298 24 G HA2 -0.202 3.723 3.960 -0.059 0.000 0.309 24 G HA3 -0.202 3.725 3.960 -0.056 0.000 0.309 24 G C -2.662 172.213 174.900 -0.041 0.000 1.279 24 G CA -0.507 44.551 45.100 -0.071 0.000 1.042 24 G HN -0.771 7.337 8.290 -0.187 0.070 0.480 25 I N 0.354 120.917 120.570 -0.012 0.000 2.647 25 I HA 0.439 4.735 4.170 0.024 -0.111 0.295 25 I C -1.328 174.810 176.117 0.035 0.000 1.078 25 I CA -1.498 59.815 61.300 0.021 0.000 1.048 25 I CB 4.166 42.185 38.000 0.032 0.000 1.239 25 I HN 0.208 8.411 8.210 -0.013 0.000 0.421 26 A N 7.273 130.132 122.820 0.064 0.000 2.330 26 A HA 0.651 5.078 4.320 0.049 -0.077 0.329 26 A C -2.194 175.457 177.584 0.112 0.000 1.135 26 A CA -1.629 50.450 52.037 0.071 0.000 0.817 26 A CB 2.958 22.000 19.000 0.071 0.000 1.269 26 A HN 0.478 8.675 8.150 0.079 0.000 0.469 27 S N -1.840 113.914 115.700 0.091 0.000 2.533 27 S HA 0.648 5.352 4.470 0.181 -0.125 0.271 27 S C -1.213 173.433 174.600 0.076 0.000 1.143 27 S CA -0.892 57.369 58.200 0.101 0.000 0.891 27 S CB 2.891 66.112 63.200 0.034 0.000 1.105 27 S HN -0.034 8.315 8.310 0.066 0.000 0.468 28 T N -0.216 114.391 114.554 0.089 0.000 2.952 28 T HA 0.414 4.794 4.350 0.050 0.000 0.305 28 T C -1.394 173.336 174.700 0.051 0.000 1.064 28 T CA -0.642 61.499 62.100 0.069 0.000 1.008 28 T CB 2.866 71.789 68.868 0.093 0.000 1.078 28 T HN 0.632 8.855 8.240 0.122 0.091 0.459 29 I N 5.893 126.481 120.570 0.030 0.000 2.466 29 I HA 0.363 4.544 4.170 0.018 0.000 0.289 29 I C -1.108 175.030 176.117 0.035 0.000 1.026 29 I CA -0.134 61.177 61.300 0.017 0.000 1.078 29 I CB 1.446 39.437 38.000 -0.015 0.000 1.249 29 I HN 0.327 8.554 8.210 0.028 0.000 0.429 30 S N 5.015 120.747 115.700 0.054 0.000 2.630 30 S HA 0.071 4.566 4.470 0.042 0.000 0.278 30 S C -2.184 172.457 174.600 0.067 0.000 1.136 30 S CA -0.506 57.725 58.200 0.052 0.000 1.094 30 S CB 0.966 64.193 63.200 0.045 0.000 1.232 30 S HN 0.254 8.607 8.310 0.072 0.000 0.452 31 D N 1.056 121.488 120.400 0.054 0.000 2.497 31 D HA 0.174 4.917 4.640 0.060 -0.068 0.243 31 D C -0.848 175.481 176.300 0.048 0.000 1.039 31 D CA -1.158 52.873 54.000 0.051 0.000 1.052 31 D CB 2.989 43.812 40.800 0.039 0.000 1.344 31 D HN 0.176 8.574 8.370 0.045 0.000 0.553 32 N N -3.609 115.116 118.700 0.042 0.000 3.779 32 N HA -0.264 4.499 4.740 0.039 0.000 0.279 32 N C 0.903 176.452 175.510 0.064 0.000 2.052 32 N CA 0.456 53.533 53.050 0.045 0.000 2.429 32 N CB 0.032 38.542 38.487 0.039 0.000 0.554 32 N HN 0.287 8.689 8.380 0.036 0.000 0.551 33 V N 3.948 123.906 119.914 0.073 0.000 2.427 33 V HA -0.364 3.837 4.120 0.135 0.000 0.248 33 V C 1.387 177.554 176.094 0.122 0.000 1.051 33 V CA 3.301 65.674 62.300 0.122 0.000 1.048 33 V CB -0.583 31.328 31.823 0.147 0.000 0.666 33 V HN 0.442 8.668 8.190 0.060 0.000 0.456 34 D N -1.477 118.972 120.400 0.081 0.000 2.149 34 D HA -0.270 4.406 4.640 0.061 0.000 0.198 34 D C 2.722 179.058 176.300 0.059 0.000 0.990 34 D CA 3.736 57.773 54.000 0.061 0.000 0.839 34 D CB -1.049 39.774 40.800 0.038 0.000 0.948 34 D HN 0.537 8.935 8.370 0.068 0.013 0.460 35 E N -1.046 119.190 120.200 0.060 0.000 2.112 35 E HA -0.211 4.165 4.350 0.043 0.000 0.190 35 E C 2.253 178.899 176.600 0.076 0.000 0.979 35 E CA 2.398 58.831 56.400 0.055 0.000 0.814 35 E CB 0.093 29.821 29.700 0.047 0.000 0.762 35 E HN -0.825 7.557 8.360 0.061 0.015 0.460 36 I N 0.958 121.591 120.570 0.104 0.000 2.163 36 I HA -0.479 3.760 4.170 0.115 0.000 0.240 36 I C 1.894 178.112 176.117 0.169 0.000 1.081 36 I CA 4.426 65.809 61.300 0.139 0.000 1.353 36 I CB 0.059 38.157 38.000 0.164 0.000 1.054 36 I HN -0.588 7.603 8.210 0.104 0.082 0.407 37 V N -0.507 119.523 119.914 0.192 0.000 2.255 37 V HA -0.577 3.661 4.120 0.196 0.000 0.247 37 V C 2.085 178.230 176.094 0.086 0.000 1.051 37 V CA 4.696 67.088 62.300 0.153 0.000 1.018 37 V CB -1.032 30.849 31.823 0.096 0.000 0.641 37 V HN 0.405 8.715 8.190 0.199 0.000 0.445 38 E N -0.886 119.345 120.200 0.053 0.000 2.118 38 E HA -0.388 3.950 4.350 -0.020 0.000 0.195 38 E C 2.815 179.431 176.600 0.026 0.000 0.992 38 E CA 3.280 59.688 56.400 0.014 0.000 0.804 38 E CB -0.818 28.887 29.700 0.007 0.000 0.741 38 E HN -0.343 8.053 8.360 0.061 0.000 0.458 39 N N 0.002 118.733 118.700 0.052 0.000 2.142 39 N HA -0.202 4.559 4.740 0.036 0.000 0.186 39 N C 2.641 178.189 175.510 0.063 0.000 1.023 39 N CA 2.749 55.830 53.050 0.052 0.000 0.852 39 N CB -0.263 38.261 38.487 0.062 0.000 0.998 39 N HN -0.245 8.074 8.380 0.066 0.100 0.424 40 L N 0.098 121.376 121.223 0.092 0.000 2.023 40 L HA -0.293 4.103 4.340 0.094 0.000 0.205 40 L C 1.590 178.527 176.870 0.112 0.000 1.073 40 L CA 3.042 57.947 54.840 0.109 0.000 0.745 40 L CB -0.458 41.688 42.059 0.145 0.000 0.900 40 L HN -0.047 8.162 8.230 0.106 0.085 0.435 41 R N -0.511 120.054 120.500 0.108 0.000 2.112 41 R HA -0.512 3.967 4.340 0.232 0.000 0.242 41 R C 1.779 178.082 176.300 0.004 0.000 1.137 41 R CA 4.204 60.335 56.100 0.053 0.000 0.944 41 R CB -0.317 29.886 30.300 -0.162 0.000 0.857 41 R HN 0.446 8.778 8.270 0.102 0.000 0.435 42 K N -1.770 118.623 120.400 -0.012 0.000 2.103 42 K HA -0.357 3.944 4.320 -0.032 0.000 0.207 42 K C 2.502 179.111 176.600 0.015 0.000 1.048 42 K CA 3.217 59.497 56.287 -0.011 0.000 0.930 42 K CB -0.387 32.108 32.500 -0.008 0.000 0.716 42 K HN -0.308 7.936 8.250 -0.010 0.000 0.444 43 Q N -0.927 118.894 119.800 0.035 0.000 2.137 43 Q HA -0.216 4.140 4.340 0.027 0.000 0.198 43 Q C 2.578 178.606 176.000 0.046 0.000 0.960 43 Q CA 2.857 58.683 55.803 0.038 0.000 0.847 43 Q CB 0.276 29.041 28.738 0.045 0.000 0.915 43 Q HN -0.566 7.612 8.270 0.043 0.118 0.448 44 V N 0.815 120.774 119.914 0.075 0.000 2.283 44 V HA -0.420 3.736 4.120 0.059 0.000 0.243 44 V C 1.774 177.919 176.094 0.084 0.000 1.039 44 V CA 4.355 66.710 62.300 0.092 0.000 1.016 44 V CB -0.141 31.785 31.823 0.172 0.000 0.650 44 V HN 0.720 8.763 8.190 0.091 0.202 0.449 45 K N -0.296 120.154 120.400 0.083 0.000 2.217 45 K HA -0.226 4.144 4.320 0.084 0.000 0.202 45 K C 2.659 179.274 176.600 0.025 0.000 1.051 45 K CA 2.294 58.612 56.287 0.053 0.000 0.952 45 K CB -0.494 32.008 32.500 0.003 0.000 0.736 45 K HN 0.624 8.812 8.250 0.084 0.113 0.453 46 A N 0.012 122.843 122.820 0.018 0.000 1.972 46 A HA -0.108 4.215 4.320 0.006 0.000 0.219 46 A C 1.327 178.920 177.584 0.014 0.000 1.169 46 A CA 2.650 54.694 52.037 0.011 0.000 0.635 46 A CB -0.694 18.312 19.000 0.009 0.000 0.810 46 A HN -0.309 7.833 8.150 0.022 0.021 0.446 47 K N -3.665 116.746 120.400 0.018 0.000 2.404 47 K HA -0.007 4.321 4.320 0.012 0.000 0.194 47 K C -0.392 176.218 176.600 0.016 0.000 1.023 47 K CA -0.956 55.339 56.287 0.014 0.000 1.094 47 K CB 0.253 32.757 32.500 0.007 0.000 0.841 47 K HN -0.586 7.555 8.250 0.024 0.124 0.523 48 G N -0.903 107.910 108.800 0.021 0.000 2.176 48 G HA2 -0.318 3.656 3.960 0.023 0.000 0.252 48 G HA3 -0.318 3.652 3.960 0.016 0.000 0.252 48 G C -0.083 174.829 174.900 0.020 0.000 1.024 48 G CA 0.187 45.300 45.100 0.020 0.000 0.755 48 G HN -0.290 7.795 8.290 0.025 0.220 0.507 49 G N -2.096 106.720 108.800 0.027 0.000 2.570 49 G HA2 0.334 4.291 3.960 -0.004 0.000 0.276 49 G HA3 0.334 4.300 3.960 0.010 0.000 0.276 49 G C -1.438 173.473 174.900 0.019 0.000 1.346 49 G CA -1.201 43.907 45.100 0.012 0.000 1.034 49 G HN -0.282 8.010 8.290 0.037 0.020 0.512 50 M N -1.041 118.553 119.600 -0.011 0.000 2.858 50 M HA 0.309 4.785 4.480 -0.006 0.000 0.255 50 M C -1.060 175.183 176.300 -0.095 0.000 1.336 50 M CA 0.229 55.511 55.300 -0.031 0.000 1.220 50 M CB 3.342 35.912 32.600 -0.050 0.000 1.252 50 M HN 0.465 8.738 8.290 -0.028 0.000 0.538 51 G N -4.851 103.859 108.800 -0.150 0.000 2.570 51 G HA2 0.422 4.040 3.960 -0.568 0.000 0.310 51 G HA3 0.422 4.261 3.960 -0.417 -0.129 0.310 51 G C -3.560 171.207 174.900 -0.222 0.000 1.266 51 G CA 0.154 45.042 45.100 -0.354 0.000 0.825 51 G HN -0.925 7.305 8.290 -0.100 0.000 0.483 52 L N -0.560 120.510 121.223 -0.256 0.000 2.431 52 L HA 0.808 5.268 4.340 -0.082 -0.170 0.266 52 L C -2.143 174.659 176.870 -0.113 0.000 0.978 52 L CA -0.998 53.767 54.840 -0.125 0.000 0.822 52 L CB 4.597 46.615 42.059 -0.069 0.000 1.310 52 L HN -0.374 7.627 8.230 -0.382 0.000 0.409 53 I N 0.665 121.194 120.570 -0.069 0.000 2.525 53 I HA 0.678 4.810 4.170 -0.063 0.000 0.301 53 I C -1.335 174.754 176.117 -0.045 0.000 0.992 53 I CA -1.872 59.397 61.300 -0.053 0.000 1.162 53 I CB 3.018 40.995 38.000 -0.037 0.000 1.332 53 I HN -0.531 7.647 8.210 -0.053 0.000 0.458 54 A N 5.989 128.790 122.820 -0.032 0.000 5.678 54 A HA -0.355 3.943 4.320 -0.035 0.000 0.225 54 A C -1.798 175.810 177.584 0.040 0.000 2.421 54 A CA 1.373 53.372 52.037 -0.063 0.000 0.702 54 A CB -0.666 18.209 19.000 -0.209 0.000 0.849 54 A HN -0.272 7.867 8.150 -0.019 0.000 0.324 55 F N -0.191 119.588 119.950 -0.285 0.000 2.185 55 F HA -0.278 4.131 4.527 -0.196 0.000 0.318 55 F C -1.481 174.247 175.800 -0.120 0.000 1.220 55 F CA 0.800 58.692 58.000 -0.180 0.000 0.912 55 F CB 0.167 39.111 39.000 -0.094 0.000 4.131 55 F HN 0.235 8.316 8.300 -0.365 0.000 0.137 56 R N -1.573 118.741 120.500 -0.310 0.000 3.577 56 R HA -0.343 3.915 4.340 -0.137 0.000 0.589 56 R C -2.091 173.820 176.300 -0.649 0.000 0.309 56 R CA 0.979 56.880 56.100 -0.333 0.000 1.817 56 R CB -0.288 29.932 30.300 -0.133 0.000 1.018 56 R HN 0.183 8.659 8.270 0.342 0.000 0.587 57 I N -1.577 118.737 120.570 -0.426 0.000 3.074 57 I HA 0.193 4.097 4.170 -0.444 0.000 0.310 57 I C -1.401 174.402 176.117 -0.525 0.000 1.153 57 I CA -0.628 60.406 61.300 -0.443 0.000 0.993 57 I CB 2.685 40.492 38.000 -0.321 0.000 1.237 57 I HN 0.023 8.062 8.210 -0.285 0.000 0.443 58 T N 4.398 118.494 114.554 -0.763 0.000 2.827 58 T HA 0.136 4.181 4.350 -0.508 0.000 0.328 58 T C -1.238 173.066 174.700 -0.661 0.000 1.598 58 T CA 0.116 61.694 62.100 -0.870 0.000 1.043 58 T CB 1.505 69.505 68.868 -1.446 0.000 1.447 58 T HN 0.088 7.934 8.240 -0.657 0.000 0.491 59 C N 1.558 120.647 119.300 -0.353 0.000 2.877 59 C HA -0.316 4.091 4.460 -0.088 0.000 0.269 59 C C -0.704 174.236 174.990 -0.083 0.000 1.132 59 C CA 0.250 59.188 59.018 -0.134 0.000 2.588 59 C CB -0.686 27.053 27.740 -0.001 0.000 1.574 59 C HN 0.094 8.137 8.230 -0.311 0.000 0.439 60 A N 3.315 126.088 122.820 -0.078 0.000 2.267 60 A HA -0.096 4.202 4.320 -0.038 0.000 0.271 60 A C -0.461 177.116 177.584 -0.011 0.000 1.131 60 A CA 0.441 52.453 52.037 -0.042 0.000 0.818 60 A CB 0.840 19.814 19.000 -0.043 0.000 1.118 60 A HN -0.257 7.840 8.150 -0.089 0.000 0.501 61 D N -4.846 115.554 120.400 0.000 0.000 3.059 61 D HA -0.420 4.227 4.640 0.011 0.000 0.222 61 D C -0.902 175.408 176.300 0.016 0.000 1.185 61 D CA 1.167 55.172 54.000 0.008 0.000 0.904 61 D CB -0.155 40.646 40.800 0.003 0.000 1.122 61 D HN 0.228 8.599 8.370 0.000 0.000 0.410 62 G N -5.305 103.510 108.800 0.025 0.000 2.749 62 G HA2 0.138 4.118 3.960 0.033 0.000 0.300 62 G HA3 0.138 4.122 3.960 0.040 0.000 0.300 62 G C -2.768 172.171 174.900 0.065 0.000 1.352 62 G CA -0.560 44.563 45.100 0.039 0.000 0.789 62 G HN -0.830 7.396 8.290 0.023 0.077 0.509 63 K N -1.606 118.840 120.400 0.077 0.000 2.098 63 K HA 0.496 5.012 4.320 0.099 -0.137 0.261 63 K C -1.156 175.558 176.600 0.191 0.000 0.987 63 K CA -0.727 55.620 56.287 0.100 0.000 0.916 63 K CB 1.409 33.943 32.500 0.056 0.000 1.039 63 K HN -0.095 8.194 8.250 0.064 0.000 0.455 64 F N 3.753 123.701 119.950 -0.004 0.000 2.017 64 F HA 0.146 4.669 4.527 -0.007 0.000 0.215 64 F C -1.939 173.865 175.800 0.007 0.000 1.295 64 F CA -0.610 57.388 58.000 -0.005 0.000 1.194 64 F CB 2.036 41.028 39.000 -0.015 0.000 2.038 64 F HN 0.060 8.466 8.300 0.177 0.000 0.108 65 L N 0.563 121.594 121.223 -0.319 0.000 3.141 65 L HA 0.230 4.668 4.340 -0.116 -0.167 0.254 65 L C -1.831 175.121 176.870 0.136 0.000 0.951 65 L CA 0.727 55.407 54.840 -0.266 0.000 1.138 65 L CB 3.130 44.814 42.059 -0.626 0.000 1.685 65 L HN -0.164 8.282 8.230 0.360 0.000 0.556 66 G N 6.127 115.041 108.800 0.189 0.000 2.384 66 G HA2 0.493 4.530 3.960 0.129 0.000 0.316 66 G HA3 0.493 4.527 3.960 0.124 0.000 0.316 66 G C -2.254 172.796 174.900 0.250 0.000 1.160 66 G CA -0.584 44.625 45.100 0.182 0.000 0.936 66 G HN 1.016 9.258 8.290 0.127 0.124 0.455 67 Y N 0.758 121.082 120.300 0.041 0.000 2.805 67 Y HA 0.466 5.135 4.550 0.043 -0.093 0.323 67 Y C -2.355 173.589 175.900 0.072 0.000 1.279 67 Y CA -3.448 54.676 58.100 0.040 0.000 1.103 67 Y CB 1.703 40.161 38.460 -0.003 0.000 1.324 67 Y HN -0.417 7.729 8.280 -0.224 0.000 0.498 68 G N -3.926 104.928 108.800 0.090 0.000 2.325 68 G HA2 0.106 4.071 3.960 -0.076 0.000 0.297 68 G HA3 0.106 4.087 3.960 -0.031 -0.040 0.297 68 G C -2.585 172.350 174.900 0.058 0.000 1.448 68 G CA 0.509 45.606 45.100 -0.005 0.000 0.838 68 G HN -0.464 7.988 8.290 0.271 0.000 0.579 69 T N 2.789 117.357 114.554 0.023 0.000 2.837 69 T HA 0.354 4.715 4.350 0.018 0.000 0.285 69 T C -0.220 174.466 174.700 -0.024 0.000 0.984 69 T CA 0.452 62.556 62.100 0.007 0.000 1.049 69 T CB 1.413 70.280 68.868 -0.001 0.000 0.947 69 T HN -0.224 8.018 8.240 0.002 0.000 0.472 70 I N 7.451 127.997 120.570 -0.040 0.000 2.371 70 I HA 0.132 4.277 4.170 -0.042 0.000 0.290 70 I C -0.914 175.142 176.117 -0.101 0.000 1.028 70 I CA 0.279 61.544 61.300 -0.059 0.000 1.345 70 I CB 0.253 38.218 38.000 -0.057 0.000 1.407 70 I HN -0.029 8.157 8.210 -0.041 0.000 0.501 71 V N 2.600 122.463 119.914 -0.085 0.000 3.046 71 V HA 1.070 5.365 4.120 -0.130 -0.253 0.316 71 V C -1.833 174.227 176.094 -0.056 0.000 1.104 71 V CA -3.800 58.449 62.300 -0.085 0.000 1.006 71 V CB 3.729 35.521 31.823 -0.051 0.000 1.058 71 V HN -0.244 7.903 8.190 -0.071 0.000 0.440 72 K N -0.272 120.124 120.400 -0.006 0.000 2.543 72 K HA 0.265 4.579 4.320 -0.010 0.000 0.255 72 K C -2.307 174.333 176.600 0.068 0.000 0.934 72 K CA -0.651 55.654 56.287 0.030 0.000 0.810 72 K CB 3.816 36.355 32.500 0.064 0.000 1.315 72 K HN -0.288 8.084 8.250 0.023 -0.109 0.433 73 A N 5.505 128.320 122.820 -0.008 0.000 2.256 73 A HA 0.412 5.103 4.320 0.040 -0.347 0.317 73 A C -1.172 176.353 177.584 -0.098 0.000 1.318 73 A CA -0.687 51.340 52.037 -0.017 0.000 0.894 73 A CB 0.525 19.512 19.000 -0.020 0.000 1.165 73 A HN 0.453 8.572 8.150 -0.052 0.000 0.525 74 D N 2.238 122.611 120.400 -0.044 0.000 2.559 74 D HA -0.047 4.528 4.640 -0.109 0.000 0.431 74 D C 0.155 176.435 176.300 -0.034 0.000 1.221 74 D CA 0.286 54.241 54.000 -0.076 0.000 1.007 74 D CB 0.423 41.167 40.800 -0.093 0.000 1.539 74 D HN 0.450 8.823 8.370 0.005 0.000 0.407 75 E N -0.539 119.646 120.200 -0.025 0.000 2.478 75 E HA -0.161 4.145 4.350 -0.074 0.000 0.198 75 E C -0.220 176.391 176.600 0.018 0.000 1.046 75 E CA 0.509 56.889 56.400 -0.034 0.000 0.870 75 E CB -0.325 29.352 29.700 -0.038 0.000 0.818 75 E HN 0.154 8.511 8.360 -0.006 0.000 0.527 76 A N -0.346 122.498 122.820 0.041 0.000 6.641 76 A HA -0.301 4.062 4.320 0.073 0.000 0.244 76 A C -0.878 176.738 177.584 0.052 0.000 2.164 76 A CA 0.763 52.833 52.037 0.054 0.000 0.704 76 A CB -0.438 18.588 19.000 0.043 0.000 0.982 76 A HN -0.240 7.855 8.150 0.040 0.078 0.376 77 Q N -1.243 118.558 119.800 0.001 0.000 3.028 77 Q HA 0.231 4.587 4.340 0.027 0.000 0.204 77 Q C -0.551 175.464 176.000 0.026 0.000 1.155 77 Q CA 0.250 56.003 55.803 -0.082 0.000 0.447 77 Q CB 0.850 29.393 28.738 -0.325 0.000 5.412 77 Q HN 0.054 8.314 8.270 -0.016 0.000 0.322 78 F N -4.929 115.024 119.950 0.005 0.000 2.678 78 F HA 0.290 4.817 4.527 -0.000 0.000 0.308 78 F C -1.793 174.008 175.800 0.002 0.000 1.118 78 F CA -1.345 56.656 58.000 0.001 0.000 0.959 78 F CB 1.607 40.606 39.000 -0.001 0.000 1.305 78 F HN -0.453 7.249 8.300 -0.995 0.000 0.443 79 T N -0.092 114.577 114.554 0.192 0.000 2.901 79 T HA -0.009 4.350 4.350 0.016 0.000 0.301 79 T C 0.388 175.215 174.700 0.211 0.000 1.012 79 T CA -0.341 61.825 62.100 0.109 0.000 1.135 79 T CB 0.835 69.751 68.868 0.081 0.000 0.936 79 T HN -0.039 8.326 8.240 0.209 0.000 0.539 80 M N 4.488 124.162 119.600 0.124 0.000 2.869 80 M HA -0.032 4.616 4.480 0.280 0.000 0.299 80 M C -0.135 176.232 176.300 0.111 0.000 1.508 80 M CA 0.161 55.556 55.300 0.158 0.000 1.551 80 M CB -1.718 30.931 32.600 0.082 0.000 1.384 80 M HN 0.286 8.603 8.290 0.045 0.000 0.491 81 A N 0.000 122.890 122.820 0.117 0.000 0.000 81 A HA 0.000 4.352 4.320 0.054 0.000 0.000 81 A CA 0.000 52.075 52.037 0.064 0.000 0.000 81 A CB 0.000 19.029 19.000 0.048 0.000 0.000 81 A HN 0.000 8.232 8.150 0.163 0.016 0.000