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 1jfw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPVDPRLEP WKHPGSQPKT ACTTCYCKKC CFHCQVCFTT KALGISYGRK DATA SEQUENCE KRRQRRRPPQ GSQTHQVSLS KQPTSQPRGD PTGPKE 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 4.460 4.480 -0.033 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 E N 2.325 122.510 120.200 -0.024 0.000 2.011 2 E HA 0.134 4.487 4.350 0.004 0.000 0.191 2 E C -0.907 175.699 176.600 0.011 0.000 0.979 2 E CA 1.411 57.807 56.400 -0.007 0.000 0.822 2 E CB -0.380 29.312 29.700 -0.013 0.000 0.782 2 E HN 0.520 8.855 8.360 -0.041 0.000 0.459 3 P HA 0.206 4.687 4.420 0.103 0.000 0.220 3 P C -1.841 175.523 177.300 0.108 0.000 1.806 3 P CA -0.445 62.673 63.100 0.031 0.000 0.976 3 P CB -1.277 30.372 31.700 -0.085 0.000 1.952 4 V N 1.171 121.173 119.914 0.146 0.000 2.391 4 V HA -0.248 3.976 4.120 0.173 0.000 0.237 4 V C 0.330 176.557 176.094 0.222 0.000 1.046 4 V CA 2.069 64.467 62.300 0.164 0.000 1.053 4 V CB 0.582 32.448 31.823 0.072 0.000 0.704 4 V HN -0.333 7.835 8.190 0.098 0.081 0.475 5 D N -1.555 118.929 120.400 0.140 0.000 2.383 5 D HA 0.071 4.727 4.640 0.027 0.000 0.252 5 D C -1.526 174.742 176.300 -0.052 0.000 1.166 5 D CA -0.352 53.679 54.000 0.051 0.000 0.879 5 D CB 0.590 41.414 40.800 0.039 0.000 1.164 5 D HN 0.030 8.474 8.370 0.123 0.000 0.462 6 P HA -0.017 3.783 4.420 -1.033 0.000 0.252 6 P C -1.821 175.484 177.300 0.009 0.000 1.727 6 P CA -0.089 62.807 63.100 -0.340 0.000 1.134 6 P CB -0.828 30.754 31.700 -0.196 0.000 1.876 7 R N 2.285 122.824 120.500 0.065 0.000 2.754 7 R HA 0.153 4.347 4.340 -0.244 0.000 0.255 7 R C -2.389 173.981 176.300 0.117 0.000 1.723 7 R CA 0.007 56.097 56.100 -0.018 0.000 1.596 7 R CB 1.205 31.463 30.300 -0.070 0.000 1.424 7 R HN -0.305 7.958 8.270 0.071 0.049 0.662 8 L N 2.502 123.938 121.223 0.355 0.000 2.307 8 L HA 0.169 4.651 4.340 0.236 0.000 0.282 8 L C 0.518 177.540 176.870 0.253 0.000 1.051 8 L CA -1.006 54.049 54.840 0.359 0.000 0.804 8 L CB 0.890 43.233 42.059 0.472 0.000 1.197 8 L HN -0.077 8.517 8.230 0.607 0.000 0.431 9 E N 2.239 122.525 120.200 0.143 0.000 2.077 9 E HA -0.116 4.281 4.350 0.079 0.000 0.193 9 E C -0.888 175.807 176.600 0.158 0.000 0.989 9 E CA 1.325 57.791 56.400 0.110 0.000 0.800 9 E CB -1.796 27.937 29.700 0.055 0.000 0.746 9 E HN 0.345 8.781 8.360 0.128 0.000 0.452 10 P HA 0.077 4.578 4.420 0.135 0.000 0.263 10 P C -1.943 175.495 177.300 0.229 0.000 1.601 10 P CA -1.091 62.103 63.100 0.156 0.000 1.161 10 P CB -1.538 30.222 31.700 0.101 0.000 1.730 11 W N 5.544 126.864 121.300 0.033 0.000 2.433 11 W HA 0.020 4.719 4.660 0.065 0.000 0.331 11 W C -1.564 174.976 176.519 0.035 0.000 1.110 11 W CA -0.798 56.571 57.345 0.040 0.000 1.450 11 W CB 0.670 30.142 29.460 0.020 0.000 1.348 11 W HN -0.105 8.278 8.180 0.339 0.000 0.415 12 K N 8.600 128.719 120.400 -0.469 0.000 3.306 12 K HA 0.250 3.863 4.320 -1.179 0.000 0.169 12 K C -2.856 173.414 176.600 -0.550 0.000 1.110 12 K CA 0.322 56.190 56.287 -0.698 0.000 0.783 12 K CB 1.539 33.834 32.500 -0.342 0.000 0.958 12 K HN -0.047 8.066 8.250 -0.228 0.000 0.581 13 H N 3.363 121.807 119.070 -1.044 0.000 2.541 13 H HA 0.543 5.072 4.556 -0.239 -0.116 0.246 13 H C -1.729 173.400 175.328 -0.332 0.000 1.341 13 H CA -3.995 51.781 56.048 -0.454 0.000 1.469 13 H CB 1.476 31.161 29.762 -0.129 0.000 1.472 13 H HN -0.024 7.041 8.280 -2.025 0.000 0.503 14 P HA -0.089 4.491 4.420 0.086 -0.108 0.217 14 P C -0.026 177.309 177.300 0.058 0.000 1.150 14 P CA 0.780 63.896 63.100 0.026 0.000 0.832 14 P CB 0.988 32.716 31.700 0.048 0.000 0.787 15 G N -0.865 108.038 108.800 0.170 0.000 3.594 15 G HA2 -0.382 3.849 3.960 0.452 0.000 0.285 15 G HA3 -0.382 3.626 3.960 0.080 0.000 0.285 15 G C -1.752 173.245 174.900 0.162 0.000 1.551 15 G CA 0.245 45.479 45.100 0.225 0.000 1.061 15 G HN 0.352 8.787 8.290 0.241 0.000 0.624 16 S N 2.403 118.155 115.700 0.086 0.000 2.325 16 S HA 0.313 4.817 4.470 0.057 0.000 0.228 16 S C -1.682 172.921 174.600 0.006 0.000 0.942 16 S CA 0.123 58.358 58.200 0.059 0.000 1.070 16 S CB 1.308 64.556 63.200 0.080 0.000 1.232 16 S HN -0.256 8.083 8.310 0.047 0.000 0.405 17 Q N 4.298 124.076 119.800 -0.035 0.000 2.462 17 Q HA 0.381 4.683 4.340 -0.064 0.000 0.194 17 Q C -1.766 174.171 176.000 -0.105 0.000 0.694 17 Q CA 0.696 56.440 55.803 -0.099 0.000 0.873 17 Q CB 1.181 29.816 28.738 -0.173 0.000 1.261 17 Q HN -0.274 7.985 8.270 -0.019 0.000 0.531 18 P HA 0.051 4.462 4.420 -0.016 0.000 0.249 18 P C -2.182 175.127 177.300 0.014 0.000 1.737 18 P CA -0.330 62.759 63.100 -0.019 0.000 1.128 18 P CB -2.023 29.705 31.700 0.045 0.000 1.942 19 K N 4.726 125.134 120.400 0.014 0.000 2.285 19 K HA 0.072 4.593 4.320 0.032 -0.183 0.286 19 K C -0.163 176.460 176.600 0.037 0.000 1.072 19 K CA 0.011 56.315 56.287 0.028 0.000 0.913 19 K CB 0.381 32.896 32.500 0.026 0.000 1.067 19 K HN -0.414 7.786 8.250 -0.000 0.050 0.479 20 T N 6.164 120.738 114.554 0.033 0.000 3.471 20 T HA 0.037 4.415 4.350 0.047 0.000 0.165 20 T C -0.962 173.734 174.700 -0.007 0.000 0.879 20 T CA 0.899 63.017 62.100 0.031 0.000 0.931 20 T CB 1.049 69.954 68.868 0.061 0.000 1.172 20 T HN -0.556 7.700 8.240 0.027 0.000 0.290 21 A N 3.447 126.236 122.820 -0.052 0.000 3.063 21 A HA 0.146 4.430 4.320 -0.060 0.000 0.263 21 A C 0.528 178.085 177.584 -0.046 0.000 1.736 21 A CA -0.527 51.468 52.037 -0.070 0.000 1.408 21 A CB -2.318 16.604 19.000 -0.129 0.000 1.108 21 A HN 0.204 8.319 8.150 -0.058 0.000 0.621 22 C N -0.537 118.765 119.300 0.004 0.000 5.885 22 C HA -0.461 4.055 4.460 0.093 0.000 0.328 22 C C -1.439 173.577 174.990 0.043 0.000 2.433 22 C CA 2.655 61.701 59.018 0.047 0.000 2.197 22 C CB -0.758 27.000 27.740 0.030 0.000 3.236 22 C HN 0.443 8.618 8.230 0.014 0.064 0.260 23 T N 0.375 114.940 114.554 0.019 0.000 3.293 23 T HA 0.286 4.834 4.350 0.036 -0.177 0.320 23 T C -1.954 172.766 174.700 0.034 0.000 0.995 23 T CA -0.695 61.427 62.100 0.036 0.000 1.041 23 T CB 0.688 69.590 68.868 0.056 0.000 1.058 23 T HN -0.289 7.887 8.240 -0.015 0.056 0.453 24 T N 8.955 123.537 114.554 0.046 0.000 0.618 24 T HA -0.497 4.070 4.350 0.072 -0.173 0.766 24 T C -1.797 172.908 174.700 0.009 0.000 0.991 24 T CA 0.990 63.124 62.100 0.057 0.000 4.037 24 T CB -0.426 68.498 68.868 0.094 0.000 2.281 24 T HN 0.686 8.954 8.240 0.045 0.000 0.395 25 C N 4.855 124.159 119.300 0.006 0.000 3.311 25 C HA 0.438 5.011 4.460 -0.114 -0.181 0.325 25 C C -1.410 173.587 174.990 0.011 0.000 1.352 25 C CA -1.214 57.740 59.018 -0.107 0.000 1.308 25 C CB 3.186 30.747 27.740 -0.298 0.000 1.619 25 C HN 0.256 8.519 8.230 0.056 0.000 0.469 26 Y N -2.904 117.407 120.300 0.019 0.000 4.167 26 Y HA -0.492 4.062 4.550 0.007 0.000 0.343 26 Y C 0.625 176.534 175.900 0.015 0.000 1.160 26 Y CA 3.149 61.255 58.100 0.010 0.000 1.963 26 Y CB -1.869 36.591 38.460 -0.001 0.000 0.922 26 Y HN 0.556 8.708 8.280 -0.214 0.000 0.443 27 C N -1.619 117.775 119.300 0.157 0.000 5.885 27 C HA -0.587 4.002 4.460 0.146 -0.041 0.328 27 C C -0.023 175.023 174.990 0.094 0.000 2.433 27 C CA 3.537 62.628 59.018 0.122 0.000 2.197 27 C CB -1.297 26.491 27.740 0.079 0.000 3.236 27 C HN 0.144 8.365 8.230 0.148 0.098 0.260 28 K N 0.276 120.722 120.400 0.078 0.000 2.365 28 K HA -0.187 4.149 4.320 0.026 0.000 0.199 28 K C 0.664 177.257 176.600 -0.012 0.000 1.045 28 K CA 1.987 58.291 56.287 0.028 0.000 0.962 28 K CB -0.312 32.198 32.500 0.017 0.000 0.759 28 K HN -0.078 8.165 8.250 0.103 0.069 0.469 29 K N -1.329 119.083 120.400 0.021 0.000 2.274 29 K HA 0.182 4.472 4.320 -0.051 0.000 0.219 29 K C 0.163 176.763 176.600 0.000 0.000 1.058 29 K CA 0.327 56.610 56.287 -0.007 0.000 0.920 29 K CB 0.989 33.459 32.500 -0.050 0.000 1.124 29 K HN -0.248 8.010 8.250 0.101 0.053 0.464 30 C N 2.453 121.802 119.300 0.082 0.000 2.125 30 C HA 0.011 4.475 4.460 0.007 0.000 0.355 30 C C -1.224 173.770 174.990 0.007 0.000 1.047 30 C CA -0.421 58.625 59.018 0.046 0.000 1.501 30 C CB -1.313 26.495 27.740 0.113 0.000 1.783 30 C HN -0.101 8.243 8.230 0.190 0.000 0.455 31 C N 8.688 127.913 119.300 -0.126 0.000 4.234 31 C HA -0.359 3.759 4.460 -0.570 0.000 0.308 31 C C -0.764 174.240 174.990 0.022 0.000 1.286 31 C CA 1.342 60.262 59.018 -0.163 0.000 2.102 31 C CB -1.595 26.216 27.740 0.117 0.000 1.311 31 C HN 0.739 8.853 8.230 -0.193 0.000 0.689 32 F N -5.635 114.399 119.950 0.141 0.000 2.548 32 F HA -0.395 4.303 4.527 0.122 -0.098 0.640 32 F C -1.057 174.890 175.800 0.244 0.000 0.495 32 F CA 3.181 61.286 58.000 0.175 0.000 0.893 32 F CB -1.864 37.244 39.000 0.181 0.000 1.722 32 F HN 0.126 8.181 8.300 -0.408 0.000 0.261 33 H N -2.249 116.933 119.070 0.187 0.000 2.616 33 H HA 0.227 4.852 4.556 0.115 0.000 0.353 33 H C 0.253 175.623 175.328 0.070 0.000 1.170 33 H CA -1.420 54.700 56.048 0.120 0.000 1.212 33 H CB 2.893 32.724 29.762 0.115 0.000 1.653 33 H HN -0.411 8.009 8.280 0.404 0.103 0.537 34 C N 0.236 119.604 119.300 0.114 0.000 2.442 34 C HA -0.305 4.259 4.460 0.052 -0.072 0.279 34 C C -1.539 173.450 174.990 -0.002 0.000 1.237 34 C CA 1.884 60.929 59.018 0.045 0.000 1.722 34 C CB 1.148 28.895 27.740 0.012 0.000 2.056 34 C HN 0.773 9.036 8.230 0.056 0.000 0.469 35 Q N -2.616 117.187 119.800 0.004 0.000 2.650 35 Q HA 0.163 4.635 4.340 -0.040 -0.156 0.239 35 Q C -1.563 174.425 176.000 -0.020 0.000 0.893 35 Q CA -0.712 55.068 55.803 -0.038 0.000 0.755 35 Q CB 1.605 30.286 28.738 -0.095 0.000 1.349 35 Q HN -0.130 8.166 8.270 0.044 0.000 0.461 36 V N 5.974 125.904 119.914 0.026 0.000 2.250 36 V HA 0.257 4.335 4.120 -0.072 0.000 0.268 36 V C -0.815 175.296 176.094 0.029 0.000 1.043 36 V CA -2.098 60.218 62.300 0.027 0.000 0.814 36 V CB -0.027 31.868 31.823 0.119 0.000 1.072 36 V HN 0.425 8.642 8.190 0.045 0.000 0.451 37 C N 6.329 125.578 119.300 -0.086 0.000 2.684 37 C HA 0.146 4.757 4.460 0.001 -0.151 0.283 37 C C 1.234 176.249 174.990 0.042 0.000 1.346 37 C CA 0.561 59.544 59.018 -0.058 0.000 1.707 37 C CB 1.391 29.036 27.740 -0.158 0.000 2.137 37 C HN 0.552 8.673 8.230 -0.182 0.000 0.544 38 F N -3.650 116.234 119.950 -0.110 0.000 2.571 38 F HA -0.520 3.940 4.527 -0.112 0.000 0.671 38 F C 1.314 177.033 175.800 -0.134 0.000 0.488 38 F CA 2.856 60.786 58.000 -0.116 0.000 0.731 38 F CB -1.620 37.314 39.000 -0.109 0.000 1.619 38 F HN -0.107 7.942 8.300 -0.418 0.000 0.262 39 T N -1.386 113.198 114.554 0.051 0.000 2.685 39 T HA -0.444 4.054 4.350 0.027 -0.132 0.268 39 T C 0.707 175.283 174.700 -0.206 0.000 1.034 39 T CA 3.443 65.545 62.100 0.004 0.000 1.149 39 T CB -0.089 68.863 68.868 0.140 0.000 0.860 39 T HN -0.081 8.121 8.240 0.089 0.091 0.449 40 T N -1.979 112.276 114.554 -0.499 0.000 2.759 40 T HA -0.254 2.715 4.350 -2.300 0.000 0.269 40 T C 0.097 174.511 174.700 -0.477 0.000 1.042 40 T CA 2.896 64.413 62.100 -0.972 0.000 1.140 40 T CB 0.094 68.546 68.868 -0.694 0.000 0.864 40 T HN 0.111 8.147 8.240 -0.339 0.000 0.455 41 K N -0.134 120.119 120.400 -0.246 0.000 2.078 41 K HA -0.113 4.147 4.320 -0.100 0.000 0.203 41 K C 1.321 177.898 176.600 -0.038 0.000 1.043 41 K CA 2.061 58.277 56.287 -0.118 0.000 0.960 41 K CB 0.423 32.848 32.500 -0.125 0.000 0.761 41 K HN -0.801 7.264 8.250 -0.235 0.045 0.448 42 A N -3.437 119.373 122.820 -0.017 0.000 1.884 42 A HA 0.077 4.401 4.320 0.006 0.000 0.212 42 A C -0.581 177.002 177.584 -0.003 0.000 1.265 42 A CA 1.442 53.481 52.037 0.004 0.000 0.626 42 A CB 1.177 20.190 19.000 0.022 0.000 0.943 42 A HN -0.184 7.949 8.150 -0.028 0.000 0.466 43 L N -2.906 118.304 121.223 -0.022 0.000 2.491 43 L HA 0.305 4.600 4.340 -0.076 0.000 0.267 43 L C -1.140 175.600 176.870 -0.217 0.000 0.971 43 L CA -0.556 54.229 54.840 -0.092 0.000 0.857 43 L CB 2.816 44.823 42.059 -0.087 0.000 1.226 43 L HN -0.559 7.661 8.230 -0.015 0.000 0.408 44 G N 1.388 110.045 108.800 -0.237 0.000 2.344 44 G HA2 0.259 3.674 3.960 -1.072 0.000 0.282 44 G HA3 0.259 4.185 3.960 -0.057 0.000 0.282 44 G C -0.143 174.631 174.900 -0.211 0.000 1.281 44 G CA 0.452 45.334 45.100 -0.363 0.000 0.877 44 G HN -0.457 7.766 8.290 -0.112 0.000 0.494 45 I N 0.309 120.738 120.570 -0.234 0.000 2.419 45 I HA -0.579 3.570 4.170 -0.180 -0.086 0.229 45 I C -1.117 174.723 176.117 -0.462 0.000 0.948 45 I CA 3.544 64.624 61.300 -0.368 0.000 1.247 45 I CB 0.057 37.855 38.000 -0.337 0.000 0.956 45 I HN 0.040 8.241 8.210 -0.016 0.000 0.388 46 S N -4.041 111.176 115.700 -0.806 0.000 2.204 46 S HA 0.162 4.631 4.470 -0.260 -0.155 0.178 46 S C -1.393 173.033 174.600 -0.290 0.000 1.493 46 S CA -1.114 56.824 58.200 -0.438 0.000 1.266 46 S CB -0.074 62.948 63.200 -0.297 0.000 1.232 46 S HN -0.555 6.754 8.310 -1.669 0.000 0.406 47 Y N 1.248 121.511 120.300 -0.062 0.000 2.354 47 Y HA 0.130 4.652 4.550 -0.047 0.000 0.330 47 Y C 0.235 176.096 175.900 -0.064 0.000 1.011 47 Y CA -0.906 57.157 58.100 -0.061 0.000 1.099 47 Y CB 1.419 39.837 38.460 -0.069 0.000 1.179 47 Y HN -0.187 7.895 8.280 -0.172 0.095 0.442 48 G N 5.126 113.987 108.800 0.101 0.000 4.610 48 G HA2 -0.568 3.410 3.960 0.030 0.000 0.323 48 G HA3 -0.568 3.677 3.960 0.031 -0.267 0.323 48 G C 0.760 175.671 174.900 0.018 0.000 1.377 48 G CA 2.002 47.126 45.100 0.040 0.000 1.023 48 G HN 0.245 8.608 8.290 0.122 0.000 0.755 49 R N 3.593 124.097 120.500 0.006 0.000 2.235 49 R HA 0.002 4.341 4.340 -0.002 0.000 0.213 49 R C 0.843 177.133 176.300 -0.016 0.000 1.059 49 R CA -0.233 55.864 56.100 -0.006 0.000 0.997 49 R CB 0.292 30.586 30.300 -0.010 0.000 0.884 49 R HN 0.039 8.312 8.270 0.006 0.000 0.462 50 K N -5.630 114.754 120.400 -0.027 0.000 8.623 50 K HA -0.477 3.878 4.320 -0.078 -0.082 0.494 50 K C -0.607 175.955 176.600 -0.064 0.000 0.366 50 K CA 2.777 59.033 56.287 -0.052 0.000 1.954 50 K CB -2.018 30.459 32.500 -0.039 0.000 0.699 50 K HN -0.340 7.735 8.250 -0.010 0.169 0.968 51 K N 0.913 121.288 120.400 -0.041 0.000 2.682 51 K HA 0.210 4.505 4.320 -0.042 0.000 0.189 51 K C -1.461 175.128 176.600 -0.018 0.000 1.062 51 K CA -1.161 55.106 56.287 -0.033 0.000 0.997 51 K CB 0.595 33.080 32.500 -0.025 0.000 1.405 51 K HN -0.280 7.874 8.250 -0.030 0.078 0.588 52 R N 1.657 122.144 120.500 -0.021 0.000 2.267 52 R HA -0.038 4.307 4.340 0.009 0.000 0.319 52 R C 0.163 176.476 176.300 0.021 0.000 1.067 52 R CA -0.618 55.484 56.100 0.003 0.000 0.936 52 R CB 0.288 30.586 30.300 -0.003 0.000 1.006 52 R HN -0.075 8.169 8.270 -0.043 0.000 0.452 53 R N 7.274 127.790 120.500 0.027 0.000 3.701 53 R HA 0.087 4.510 4.340 0.025 -0.068 0.210 53 R C -1.251 175.076 176.300 0.045 0.000 1.598 53 R CA -0.359 55.758 56.100 0.030 0.000 1.427 53 R CB -0.924 29.388 30.300 0.020 0.000 1.339 53 R HN 0.425 8.710 8.270 0.026 0.000 0.720 54 Q N 1.971 121.809 119.800 0.063 0.000 2.378 54 Q HA 0.161 4.536 4.340 0.059 0.000 0.262 54 Q C -1.971 174.089 176.000 0.101 0.000 0.978 54 Q CA 0.378 56.228 55.803 0.080 0.000 0.918 54 Q CB 2.241 31.039 28.738 0.100 0.000 1.415 54 Q HN -0.125 8.121 8.270 0.065 0.063 0.409 55 R N 5.444 125.989 120.500 0.074 0.000 4.142 55 R HA 0.349 4.750 4.340 0.102 0.000 0.135 55 R C -0.142 176.182 176.300 0.040 0.000 0.823 55 R CA -0.381 55.761 56.100 0.071 0.000 0.963 55 R CB 1.543 31.877 30.300 0.057 0.000 1.474 55 R HN 0.406 8.710 8.270 0.056 0.000 0.460 56 R N -0.330 120.184 120.500 0.023 0.000 3.423 56 R HA -0.191 4.153 4.340 0.005 0.000 0.271 56 R C -1.606 174.690 176.300 -0.007 0.000 1.093 56 R CA 0.031 56.135 56.100 0.006 0.000 0.730 56 R CB -0.597 29.707 30.300 0.005 0.000 1.190 56 R HN 0.185 8.471 8.270 0.027 0.000 0.437 57 R N -4.171 116.326 120.500 -0.004 0.000 3.264 57 R HA -0.272 4.064 4.340 -0.007 0.000 0.251 57 R C -2.304 173.982 176.300 -0.023 0.000 0.971 57 R CA 0.835 56.928 56.100 -0.012 0.000 0.658 57 R CB -1.673 28.620 30.300 -0.011 0.000 1.095 57 R HN 0.427 8.699 8.270 0.004 0.000 0.443 58 P HA 0.073 4.459 4.420 -0.056 0.000 0.216 58 P C -1.272 176.010 177.300 -0.030 0.000 1.153 58 P CA 1.545 64.620 63.100 -0.041 0.000 0.844 58 P CB -0.667 31.005 31.700 -0.048 0.000 0.787 59 P HA 0.139 4.549 4.420 -0.017 0.000 0.226 59 P C -1.430 175.863 177.300 -0.012 0.000 1.783 59 P CA -0.747 62.343 63.100 -0.017 0.000 0.980 59 P CB -2.072 29.618 31.700 -0.017 0.000 1.967 60 Q N 1.931 121.722 119.800 -0.014 0.000 3.091 60 Q HA -0.117 4.217 4.340 -0.010 0.000 0.301 60 Q C -0.227 175.768 176.000 -0.007 0.000 1.337 60 Q CA -0.473 55.323 55.803 -0.012 0.000 1.083 60 Q CB -1.350 27.378 28.738 -0.017 0.000 1.477 60 Q HN -0.110 8.061 8.270 -0.019 0.089 0.537 61 G N 3.348 112.146 108.800 -0.003 0.000 3.246 61 G HA2 -0.259 3.702 3.960 0.001 0.000 0.196 61 G HA3 -0.259 3.702 3.960 0.002 0.000 0.196 61 G C -1.112 173.791 174.900 0.005 0.000 2.019 61 G CA 0.135 45.236 45.100 0.001 0.000 1.385 61 G HN -0.066 8.149 8.290 -0.004 0.072 0.484 62 S N 1.937 117.642 115.700 0.009 0.000 4.567 62 S HA 0.212 4.692 4.470 0.017 0.000 0.167 62 S C -1.174 173.437 174.600 0.018 0.000 1.007 62 S CA -0.122 58.089 58.200 0.018 0.000 1.212 62 S CB 1.465 64.681 63.200 0.027 0.000 1.741 62 S HN 0.053 8.600 8.310 0.007 -0.234 0.689 63 Q N -0.429 119.389 119.800 0.031 0.000 2.379 63 Q HA 0.373 4.696 4.340 -0.029 0.000 0.278 63 Q C -0.687 175.335 176.000 0.037 0.000 1.068 63 Q CA -0.671 55.149 55.803 0.029 0.000 0.816 63 Q CB 4.168 32.982 28.738 0.127 0.000 1.387 63 Q HN -0.357 8.175 8.270 0.035 -0.241 0.413 64 T N -1.311 113.231 114.554 -0.019 0.000 3.053 64 T HA 0.050 4.426 4.350 0.043 0.000 0.236 64 T C 0.751 175.526 174.700 0.125 0.000 0.996 64 T CA -0.066 62.049 62.100 0.026 0.000 1.185 64 T CB 1.646 70.512 68.868 -0.003 0.000 0.892 64 T HN 0.393 8.819 8.240 -0.122 -0.259 0.432 65 H N -0.430 118.685 119.070 0.075 0.000 1.452 65 H HA -0.503 4.243 4.556 0.080 -0.142 0.090 65 H C -1.166 174.237 175.328 0.125 0.000 0.602 65 H CA 3.355 59.456 56.048 0.089 0.000 1.901 65 H CB -1.361 28.451 29.762 0.084 0.000 2.257 65 H HN 0.100 8.499 8.280 -0.311 -0.306 0.961 66 Q N 1.987 121.965 119.800 0.296 0.000 2.932 66 Q HA 0.200 4.824 4.340 0.473 0.000 0.248 66 Q C -1.711 174.532 176.000 0.405 0.000 0.982 66 Q CA -0.641 55.382 55.803 0.368 0.000 0.730 66 Q CB 0.203 29.065 28.738 0.207 0.000 1.249 66 Q HN -0.062 8.392 8.270 0.307 0.000 0.476 67 V N 3.968 124.069 119.914 0.312 0.000 3.444 67 V HA 0.175 4.312 4.120 0.028 0.000 0.210 67 V C -0.453 175.371 176.094 -0.450 0.000 1.217 67 V CA -0.599 61.704 62.300 0.005 0.000 1.302 67 V CB 2.246 34.069 31.823 -0.001 0.000 1.341 67 V HN -0.318 8.060 8.190 0.313 0.000 0.522 68 S N -0.179 115.167 115.700 -0.591 0.000 3.385 68 S HA -0.373 3.786 4.470 -0.518 0.000 0.613 68 S C -1.192 173.163 174.600 -0.410 0.000 0.653 68 S CA 0.553 58.310 58.200 -0.739 0.000 1.401 68 S CB -0.253 62.079 63.200 -1.446 0.000 1.031 68 S HN 0.067 8.214 8.310 -0.271 0.000 0.883 69 L N 8.810 129.886 121.223 -0.245 0.000 2.678 69 L HA 0.085 4.552 4.340 -0.138 -0.209 0.276 69 L C 0.573 177.358 176.870 -0.142 0.000 1.142 69 L CA 0.974 55.721 54.840 -0.154 0.000 0.961 69 L CB -1.456 40.542 42.059 -0.101 0.000 1.291 69 L HN 0.745 8.842 8.230 -0.222 0.000 0.476 70 S N 5.628 121.247 115.700 -0.135 0.000 6.075 70 S HA 0.119 4.534 4.470 -0.091 0.000 0.116 70 S C -0.456 174.091 174.600 -0.088 0.000 1.284 70 S CA 0.485 58.616 58.200 -0.116 0.000 1.186 70 S CB 0.444 63.554 63.200 -0.149 0.000 1.959 70 S HN -0.074 8.321 8.310 -0.135 -0.166 0.634 71 K N 4.094 124.439 120.400 -0.092 0.000 2.299 71 K HA 0.144 4.434 4.320 -0.051 0.000 0.268 71 K C -0.083 176.478 176.600 -0.065 0.000 1.075 71 K CA -1.413 54.836 56.287 -0.064 0.000 0.936 71 K CB 0.144 32.613 32.500 -0.052 0.000 1.228 71 K HN 0.162 8.338 8.250 -0.124 0.000 0.454 72 Q N 3.748 123.517 119.800 -0.051 0.000 2.077 72 Q HA -0.205 4.099 4.340 -0.060 0.000 0.206 72 Q C -1.307 174.679 176.000 -0.024 0.000 0.989 72 Q CA 2.408 58.186 55.803 -0.041 0.000 0.853 72 Q CB -1.855 26.867 28.738 -0.027 0.000 0.907 72 Q HN 0.347 8.589 8.270 -0.048 0.000 0.418 73 P HA 0.032 4.455 4.420 0.005 0.000 0.263 73 P C -1.385 175.916 177.300 0.001 0.000 1.601 73 P CA -0.026 63.071 63.100 -0.004 0.000 1.161 73 P CB -1.854 29.842 31.700 -0.007 0.000 1.730 74 T N 9.933 124.496 114.554 0.016 0.000 4.104 74 T HA -0.006 4.341 4.350 -0.005 0.000 0.285 74 T C -0.147 174.595 174.700 0.071 0.000 1.346 74 T CA 1.012 63.130 62.100 0.030 0.000 1.158 74 T CB -0.729 68.150 68.868 0.019 0.000 1.290 74 T HN -0.104 8.084 8.240 0.011 0.058 0.975 75 S N 5.061 120.783 115.700 0.036 0.000 4.159 75 S HA -0.499 3.979 4.470 0.014 0.000 0.536 75 S C -0.898 173.711 174.600 0.014 0.000 1.861 75 S CA 2.362 60.578 58.200 0.028 0.000 4.246 75 S CB -1.119 62.103 63.200 0.037 0.000 0.268 75 S HN 0.594 8.839 8.310 0.018 0.075 0.454 76 Q N 2.482 122.290 119.800 0.012 0.000 2.359 76 Q HA 0.445 4.777 4.340 -0.014 0.000 0.274 76 Q C -2.688 173.303 176.000 -0.016 0.000 1.074 76 Q CA -3.269 52.525 55.803 -0.015 0.000 0.810 76 Q CB 2.542 31.256 28.738 -0.040 0.000 1.342 76 Q HN -0.393 7.897 8.270 0.033 0.000 0.427 77 P HA 0.090 4.532 4.420 0.036 0.000 0.268 77 P C -1.100 176.150 177.300 -0.083 0.000 1.541 77 P CA -0.217 62.874 63.100 -0.015 0.000 1.093 77 P CB -0.493 31.202 31.700 -0.008 0.000 1.551 78 R N 5.412 125.814 120.500 -0.162 0.000 2.891 78 R HA 0.017 4.159 4.340 -0.330 0.000 0.248 78 R C -0.578 175.557 176.300 -0.275 0.000 1.439 78 R CA -0.440 55.433 56.100 -0.379 0.000 1.288 78 R CB -1.362 28.572 30.300 -0.610 0.000 1.212 78 R HN -0.406 8.029 8.270 -0.128 -0.242 0.605 79 G N 3.048 111.874 108.800 0.043 0.000 3.338 79 G HA2 -0.316 3.987 3.960 0.260 0.000 0.686 79 G HA3 -0.316 3.941 3.960 0.254 -0.145 0.686 79 G C -1.193 173.768 174.900 0.101 0.000 1.053 79 G CA -0.320 44.895 45.100 0.191 0.000 0.852 79 G HN -0.225 7.991 8.290 -0.025 0.059 0.545 80 D N -0.601 119.868 120.400 0.116 0.000 3.830 80 D HA -0.326 4.441 4.640 0.211 0.000 0.247 80 D C -1.465 174.905 176.300 0.115 0.000 1.073 80 D CA 0.370 54.483 54.000 0.187 0.000 1.116 80 D CB -0.766 40.200 40.800 0.276 0.000 0.909 80 D HN -0.460 7.975 8.370 0.109 0.000 0.418 81 P HA 0.195 4.559 4.420 -0.093 0.000 0.231 81 P C -1.638 175.620 177.300 -0.069 0.000 1.811 81 P CA -0.150 62.906 63.100 -0.073 0.000 1.051 81 P CB -0.791 30.754 31.700 -0.259 0.000 1.951 82 T N 2.001 116.456 114.554 -0.165 0.000 3.498 82 T HA 0.102 4.335 4.350 -0.195 0.000 0.159 82 T C -1.269 173.330 174.700 -0.167 0.000 0.832 82 T CA -0.439 61.497 62.100 -0.274 0.000 0.896 82 T CB 1.848 70.372 68.868 -0.572 0.000 1.098 82 T HN 0.158 8.271 8.240 -0.105 0.064 0.281 83 G N 1.495 110.222 108.800 -0.122 0.000 2.250 83 G HA2 -0.069 3.958 3.960 0.112 0.000 0.196 83 G HA3 -0.069 3.901 3.960 0.016 0.000 0.196 83 G C -2.887 172.085 174.900 0.119 0.000 1.308 83 G CA -0.671 44.457 45.100 0.047 0.000 1.207 83 G HN -0.350 7.723 8.290 -0.361 0.000 0.505 84 P HA -0.030 4.450 4.420 0.099 0.000 0.274 84 P C -1.285 176.068 177.300 0.088 0.000 1.246 84 P CA -0.924 62.224 63.100 0.080 0.000 0.795 84 P CB 0.987 32.709 31.700 0.035 0.000 1.006 85 K N -0.543 119.908 120.400 0.085 0.000 3.309 85 K HA 0.269 4.615 4.320 0.043 0.000 0.187 85 K C -1.743 174.879 176.600 0.036 0.000 1.085 85 K CA -0.677 55.644 56.287 0.056 0.000 0.867 85 K CB 1.199 33.739 32.500 0.068 0.000 0.846 85 K HN 0.320 8.617 8.250 0.079 0.000 0.522 86 E N 0.000 120.215 120.200 0.025 0.000 2.725 86 E HA 0.000 4.356 4.350 0.011 0.000 0.291 86 E CA 0.000 56.407 56.400 0.011 0.000 0.976 86 E CB 0.000 29.704 29.700 0.007 0.000 0.812 86 E HN 0.000 8.376 8.360 0.026 0.000 0.440