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 1k5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPVDPNLEP WNHPGSQPRT PCNKCYCKKC CYHCQMCFIT KGLGISYGRK DATA SEQUENCE KRRQRRRPPQ GNQAHQDPLP EQPSSQHRGD HPTGPKE 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 4.508 4.480 0.047 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 D N 0.902 121.323 120.400 0.035 0.000 2.158 2 D HA -0.181 4.468 4.640 0.014 0.000 0.197 2 D C -0.633 175.675 176.300 0.013 0.000 0.995 2 D CA 4.490 58.504 54.000 0.022 0.000 0.846 2 D CB -1.251 39.567 40.800 0.030 0.000 0.941 2 D HN 0.332 8.731 8.370 0.048 0.000 0.456 3 P HA -0.018 4.406 4.420 0.007 0.000 0.239 3 P C 1.285 178.588 177.300 0.005 0.000 1.184 3 P CA 0.990 64.095 63.100 0.009 0.000 0.760 3 P CB -0.419 31.287 31.700 0.010 0.000 0.884 4 V N 1.681 121.597 119.914 0.003 0.000 2.344 4 V HA -0.336 3.784 4.120 0.001 0.000 0.198 4 V C 0.846 176.937 176.094 -0.004 0.000 1.042 4 V CA 2.821 65.121 62.300 -0.001 0.000 1.150 4 V CB 0.223 32.045 31.823 -0.002 0.000 0.716 4 V HN -0.752 7.377 8.190 0.005 0.065 0.472 5 D N -7.752 112.643 120.400 -0.008 0.000 2.412 5 D HA 0.121 4.756 4.640 -0.007 0.000 0.298 5 D C -2.393 173.899 176.300 -0.014 0.000 1.136 5 D CA 0.404 54.398 54.000 -0.009 0.000 0.988 5 D CB -0.084 40.712 40.800 -0.008 0.000 1.712 5 D HN 0.200 8.563 8.370 -0.011 0.000 0.503 6 P HA 0.329 4.738 4.420 -0.019 0.000 0.304 6 P C -0.869 176.417 177.300 -0.023 0.000 1.365 6 P CA -1.261 61.824 63.100 -0.024 0.000 0.935 6 P CB 3.279 34.957 31.700 -0.038 0.000 1.091 7 N N 3.012 121.700 118.700 -0.020 0.000 2.105 7 N HA -0.115 4.616 4.740 -0.016 0.000 0.190 7 N C -0.205 175.289 175.510 -0.026 0.000 1.066 7 N CA 2.145 55.184 53.050 -0.018 0.000 0.861 7 N CB 0.578 39.057 38.487 -0.013 0.000 1.048 7 N HN 0.548 9.252 8.380 -0.016 -0.333 0.442 8 L N -0.706 120.501 121.223 -0.026 0.000 2.485 8 L HA 0.133 4.440 4.340 -0.055 0.000 0.260 8 L C -1.571 175.283 176.870 -0.027 0.000 0.998 8 L CA -0.591 54.228 54.840 -0.036 0.000 0.883 8 L CB 0.106 42.148 42.059 -0.029 0.000 1.196 8 L HN -0.155 8.063 8.230 -0.019 0.000 0.443 9 E N 5.363 125.534 120.200 -0.048 0.000 2.283 9 E HA 0.256 4.601 4.350 -0.009 0.000 0.271 9 E C -1.029 175.576 176.600 0.008 0.000 1.031 9 E CA -2.969 53.414 56.400 -0.028 0.000 0.868 9 E CB 2.017 31.686 29.700 -0.051 0.000 1.094 9 E HN 0.022 8.333 8.360 -0.081 0.000 0.401 10 P HA -0.260 4.274 4.420 0.191 0.000 0.218 10 P C -2.204 175.227 177.300 0.218 0.000 1.154 10 P CA 1.489 64.642 63.100 0.088 0.000 0.872 10 P CB 0.292 31.970 31.700 -0.037 0.000 0.790 11 W N -5.044 116.264 121.300 0.013 0.000 2.934 11 W HA 0.076 4.744 4.660 0.013 0.000 0.333 11 W C -2.530 173.942 176.519 -0.079 0.000 1.035 11 W CA -0.183 57.149 57.345 -0.022 0.000 1.256 11 W CB 2.581 32.010 29.460 -0.051 0.000 1.306 11 W HN -0.634 7.589 8.180 0.116 0.027 0.430 12 N N 6.524 124.788 118.700 -0.726 0.000 2.701 12 N HA 0.157 4.367 4.740 -0.883 0.000 0.258 12 N C -2.609 172.467 175.510 -0.723 0.000 1.262 12 N CA 0.125 52.752 53.050 -0.706 0.000 0.780 12 N CB 1.604 39.953 38.487 -0.230 0.000 1.380 12 N HN -0.089 7.870 8.380 -0.703 0.000 0.548 13 H N 5.937 124.257 119.070 -1.249 0.000 2.597 13 H HA 0.346 4.707 4.556 -0.326 0.000 0.303 13 H C -1.963 173.287 175.328 -0.129 0.000 1.057 13 H CA -3.452 52.291 56.048 -0.508 0.000 1.261 13 H CB 1.771 31.355 29.762 -0.296 0.000 1.397 13 H HN 0.186 7.105 8.280 -2.269 0.000 0.461 14 P HA -0.087 4.321 4.420 -0.020 0.000 0.214 14 P C -1.518 175.761 177.300 -0.036 0.000 1.162 14 P CA 0.754 63.816 63.100 -0.063 0.000 0.874 14 P CB 1.072 32.724 31.700 -0.080 0.000 0.784 15 G N -6.473 102.214 108.800 -0.189 0.000 3.495 15 G HA2 0.524 4.586 3.960 0.006 0.000 0.178 15 G HA3 0.524 4.686 3.960 -0.073 -0.246 0.178 15 G C -1.392 173.376 174.900 -0.220 0.000 1.262 15 G CA 0.284 45.307 45.100 -0.128 0.000 1.096 15 G HN -0.422 7.693 8.290 -0.291 0.000 0.727 16 S N 0.765 116.437 115.700 -0.047 0.000 5.911 16 S HA 0.260 5.001 4.470 0.187 -0.158 0.134 16 S C -1.479 173.170 174.600 0.082 0.000 1.400 16 S CA 0.562 58.805 58.200 0.072 0.000 1.004 16 S CB 0.768 64.013 63.200 0.076 0.000 1.903 16 S HN 0.454 8.746 8.310 -0.029 0.000 0.620 17 Q N 0.987 120.819 119.800 0.052 0.000 2.399 17 Q HA 0.627 5.094 4.340 0.075 -0.082 0.276 17 Q C -2.511 173.508 176.000 0.031 0.000 1.098 17 Q CA -3.073 52.762 55.803 0.054 0.000 0.827 17 Q CB 3.056 31.823 28.738 0.049 0.000 1.386 17 Q HN -0.291 7.999 8.270 0.034 0.000 0.443 18 P HA 0.172 4.624 4.420 0.053 0.000 0.287 18 P C -0.838 176.494 177.300 0.053 0.000 1.307 18 P CA -0.496 62.630 63.100 0.044 0.000 0.777 18 P CB -0.126 31.592 31.700 0.031 0.000 0.883 19 R N 4.279 124.827 120.500 0.080 0.000 3.121 19 R HA -0.450 3.966 4.340 0.126 0.000 0.233 19 R C -0.384 175.955 176.300 0.065 0.000 0.884 19 R CA 1.326 57.479 56.100 0.087 0.000 0.600 19 R CB -1.980 28.364 30.300 0.074 0.000 1.023 19 R HN 0.389 9.045 8.270 0.093 -0.331 0.482 20 T N -0.007 114.585 114.554 0.063 0.000 2.904 20 T HA 0.206 4.573 4.350 0.028 0.000 0.243 20 T C -0.574 174.143 174.700 0.029 0.000 1.024 20 T CA 4.033 66.154 62.100 0.035 0.000 1.158 20 T CB -0.512 68.370 68.868 0.022 0.000 0.867 20 T HN -0.433 7.852 8.240 0.075 0.000 0.429 21 P HA 0.196 4.838 4.420 0.075 -0.177 0.226 21 P C 0.914 178.214 177.300 0.001 0.000 1.161 21 P CA 1.891 65.020 63.100 0.049 0.000 0.804 21 P CB -0.123 31.627 31.700 0.083 0.000 0.829 22 C N -2.037 117.247 119.300 -0.027 0.000 2.432 22 C HA -0.406 3.998 4.460 -0.093 0.000 0.277 22 C C -0.058 174.890 174.990 -0.070 0.000 1.249 22 C CA 2.167 61.142 59.018 -0.071 0.000 1.725 22 C CB -0.642 27.048 27.740 -0.083 0.000 2.028 22 C HN 0.267 8.487 8.230 -0.017 0.000 0.477 23 N N -2.901 115.773 118.700 -0.043 0.000 6.832 23 N HA -0.276 4.451 4.740 -0.022 0.000 0.417 23 N C -0.990 174.492 175.510 -0.048 0.000 0.938 23 N CA 1.395 54.425 53.050 -0.034 0.000 1.317 23 N CB -0.608 37.867 38.487 -0.021 0.000 0.820 23 N HN -0.323 8.038 8.380 -0.032 0.000 0.305 24 K N 2.301 122.681 120.400 -0.032 0.000 2.504 24 K HA 0.007 4.297 4.320 -0.048 0.000 0.199 24 K C -1.110 175.472 176.600 -0.030 0.000 1.028 24 K CA 0.425 56.692 56.287 -0.034 0.000 1.164 24 K CB -0.205 32.285 32.500 -0.016 0.000 0.877 24 K HN 0.139 8.377 8.250 -0.020 0.000 0.508 25 C N -2.405 116.875 119.300 -0.034 0.000 3.241 25 C HA 0.128 4.595 4.460 0.013 0.000 0.348 25 C C -2.299 172.711 174.990 0.033 0.000 1.180 25 C CA -0.958 58.068 59.018 0.013 0.000 1.273 25 C CB 2.137 29.912 27.740 0.057 0.000 1.620 25 C HN -0.644 7.455 8.230 -0.053 0.100 0.510 26 Y N 2.201 122.562 120.300 0.101 0.000 2.702 26 Y HA -0.119 4.729 4.550 0.203 -0.176 0.336 26 Y C 1.176 177.160 175.900 0.139 0.000 1.235 26 Y CA 2.017 60.240 58.100 0.206 0.000 1.492 26 Y CB 0.155 38.804 38.460 0.315 0.000 1.308 26 Y HN 0.112 8.578 8.280 0.310 0.000 0.589 27 C N -0.068 119.364 119.300 0.220 0.000 5.885 27 C HA -0.557 3.797 4.460 -0.404 -0.136 0.328 27 C C -0.914 174.021 174.990 -0.093 0.000 2.433 27 C CA 2.444 61.346 59.018 -0.194 0.000 2.197 27 C CB 0.438 27.939 27.740 -0.398 0.000 3.236 27 C HN 0.783 9.290 8.230 0.461 0.000 0.260 28 K N -0.244 120.131 120.400 -0.041 0.000 6.228 28 K HA -0.420 3.895 4.320 -0.008 0.000 0.581 28 K C -1.610 174.974 176.600 -0.026 0.000 1.437 28 K CA 0.467 56.744 56.287 -0.017 0.000 1.549 28 K CB -0.670 31.832 32.500 0.004 0.000 1.807 28 K HN -0.163 8.076 8.250 -0.017 0.000 0.358 29 K N 1.752 122.133 120.400 -0.031 0.000 2.276 29 K HA -0.130 4.163 4.320 -0.046 0.000 0.259 29 K C -0.697 175.890 176.600 -0.021 0.000 1.001 29 K CA 1.110 57.374 56.287 -0.038 0.000 0.927 29 K CB 0.518 32.988 32.500 -0.051 0.000 0.969 29 K HN 0.074 8.305 8.250 -0.031 0.000 0.490 30 C N 3.273 122.562 119.300 -0.018 0.000 3.066 30 C HA 0.222 4.678 4.460 -0.006 0.000 0.277 30 C C -0.964 174.023 174.990 -0.005 0.000 2.279 30 C CA 0.678 59.693 59.018 -0.005 0.000 1.720 30 C CB 1.093 28.838 27.740 0.007 0.000 1.478 30 C HN 0.603 8.814 8.230 -0.032 0.000 0.723 31 C N -2.511 116.791 119.300 0.003 0.000 0.168 31 C HA -0.295 4.177 4.460 0.020 0.000 0.017 31 C C -2.004 172.988 174.990 0.004 0.000 0.171 31 C CA 0.233 59.262 59.018 0.018 0.000 0.499 31 C CB 0.027 27.789 27.740 0.038 0.000 3.212 31 C HN -0.135 8.099 8.230 0.005 0.000 1.118 32 Y N 3.743 123.958 120.300 -0.141 0.000 2.605 32 Y HA -0.173 4.258 4.550 -0.197 0.000 0.336 32 Y C -1.621 174.161 175.900 -0.198 0.000 1.111 32 Y CA 1.016 58.972 58.100 -0.240 0.000 1.422 32 Y CB 0.139 38.328 38.460 -0.452 0.000 1.193 32 Y HN 0.271 8.605 8.280 0.089 0.000 0.526 33 H N 6.792 125.488 119.070 -0.624 0.000 3.096 33 H HA 0.244 3.664 4.556 -1.893 0.000 0.335 33 H C -2.124 172.699 175.328 -0.842 0.000 0.990 33 H CA -0.594 54.868 56.048 -0.976 0.000 1.393 33 H CB 3.333 32.780 29.762 -0.525 0.000 1.742 33 H HN -0.077 7.892 8.280 -0.519 0.000 0.501 34 C N 8.787 127.051 119.300 -1.726 0.000 2.566 34 C HA -0.103 4.046 4.460 -0.519 0.000 0.393 34 C C 0.646 175.341 174.990 -0.492 0.000 1.309 34 C CA 0.485 59.024 59.018 -0.799 0.000 1.801 34 C CB 0.965 28.387 27.740 -0.531 0.000 2.493 34 C HN 0.410 7.035 8.230 -2.676 0.000 0.575 35 Q N 6.101 125.780 119.800 -0.203 0.000 2.102 35 Q HA -0.401 3.915 4.340 -0.040 0.000 0.357 35 Q C -0.534 175.502 176.000 0.060 0.000 1.653 35 Q CA 2.447 58.221 55.803 -0.048 0.000 0.907 35 Q CB -0.894 27.824 28.738 -0.033 0.000 1.812 35 Q HN 0.614 8.760 8.270 -0.207 0.000 0.795 36 M N -1.065 118.616 119.600 0.134 0.000 2.685 36 M HA -0.227 4.576 4.480 0.292 -0.147 0.344 36 M C 0.101 176.479 176.300 0.130 0.000 1.754 36 M CA 0.715 56.127 55.300 0.187 0.000 1.263 36 M CB -0.637 32.042 32.600 0.131 0.000 2.042 36 M HN -0.147 8.202 8.290 0.098 0.000 0.459 37 C N 5.358 124.695 119.300 0.061 0.000 3.083 37 C HA -0.213 4.120 4.460 -0.211 0.000 0.291 37 C C -0.736 174.203 174.990 -0.085 0.000 1.277 37 C CA 2.181 61.160 59.018 -0.066 0.000 1.748 37 C CB 1.081 28.814 27.740 -0.012 0.000 2.149 37 C HN 0.295 8.566 8.230 0.067 0.000 0.480 38 F N -2.804 117.241 119.950 0.158 0.000 3.228 38 F HA 0.099 4.826 4.527 0.333 0.000 0.390 38 F C -1.126 174.684 175.800 0.017 0.000 1.235 38 F CA -1.062 57.065 58.000 0.213 0.000 1.236 38 F CB 0.544 39.702 39.000 0.265 0.000 1.855 38 F HN -0.494 7.913 8.300 0.179 0.000 0.647 39 I N 2.806 123.468 120.570 0.153 0.000 2.322 39 I HA 0.277 4.369 4.170 -0.130 0.000 0.292 39 I C 0.004 175.813 176.117 -0.513 0.000 1.060 39 I CA -1.729 59.506 61.300 -0.107 0.000 1.309 39 I CB -0.272 37.710 38.000 -0.029 0.000 1.415 39 I HN 0.237 8.619 8.210 0.287 0.000 0.492 40 T N 4.845 118.940 114.554 -0.765 0.000 3.842 40 T HA 0.035 2.406 4.350 -3.299 0.000 0.267 40 T C -0.258 173.909 174.700 -0.888 0.000 1.173 40 T CA -0.478 60.751 62.100 -1.451 0.000 1.142 40 T CB -0.948 67.359 68.868 -0.936 0.000 1.191 40 T HN 0.606 8.550 8.240 -0.493 0.000 0.895 41 K N 5.110 125.061 120.400 -0.749 0.000 2.319 41 K HA 0.213 4.378 4.320 -0.257 0.000 0.237 41 K C -0.782 175.709 176.600 -0.181 0.000 1.113 41 K CA -1.477 54.625 56.287 -0.308 0.000 1.072 41 K CB -1.893 30.509 32.500 -0.163 0.000 1.734 41 K HN -0.165 7.481 8.250 -0.907 0.060 0.429 42 G N 1.561 110.270 108.800 -0.153 0.000 2.246 42 G HA2 -0.024 3.916 3.960 -0.033 0.000 0.196 42 G HA3 -0.024 3.928 3.960 -0.013 0.000 0.196 42 G C -0.758 174.137 174.900 -0.009 0.000 2.264 42 G CA -0.411 44.663 45.100 -0.043 0.000 1.089 42 G HN -0.573 7.577 8.290 -0.232 0.000 0.599 43 L N 4.880 126.086 121.223 -0.028 0.000 2.796 43 L HA 0.284 4.809 4.340 -0.012 -0.191 0.235 43 L C 0.365 177.247 176.870 0.019 0.000 1.344 43 L CA -1.339 53.490 54.840 -0.018 0.000 1.245 43 L CB -1.646 40.382 42.059 -0.053 0.000 1.556 43 L HN 0.144 8.348 8.230 -0.044 0.000 0.423 44 G N 0.898 109.732 108.800 0.057 0.000 2.607 44 G HA2 -0.085 3.901 3.960 0.043 0.000 0.215 44 G HA3 -0.085 3.926 3.960 0.086 0.000 0.215 44 G C -0.671 174.265 174.900 0.061 0.000 1.275 44 G CA 1.863 47.001 45.100 0.064 0.000 0.842 44 G HN 0.017 8.274 8.290 0.077 0.080 0.555 45 I N -0.439 120.183 120.570 0.086 0.000 3.626 45 I HA -0.023 4.181 4.170 0.055 0.000 0.256 45 I C 1.164 177.341 176.117 0.100 0.000 1.105 45 I CA 1.291 62.636 61.300 0.075 0.000 1.656 45 I CB 1.136 39.173 38.000 0.063 0.000 1.672 45 I HN -0.863 7.420 8.210 0.121 0.000 0.421 46 S N 1.312 117.099 115.700 0.144 0.000 2.359 46 S HA -0.316 4.371 4.470 0.165 -0.118 0.223 46 S C 0.599 175.288 174.600 0.148 0.000 1.039 46 S CA 2.829 61.136 58.200 0.179 0.000 1.042 46 S CB 0.068 63.393 63.200 0.209 0.000 0.915 46 S HN -0.185 8.213 8.310 0.146 0.000 0.439 47 Y N 3.327 123.614 120.300 -0.020 0.000 2.650 47 Y HA -0.185 4.157 4.550 -0.347 0.000 0.342 47 Y C -0.680 175.121 175.900 -0.166 0.000 1.110 47 Y CA 0.150 58.077 58.100 -0.288 0.000 1.438 47 Y CB -0.857 37.255 38.460 -0.581 0.000 1.181 47 Y HN -0.803 7.628 8.280 0.252 0.000 0.526 48 G N 2.938 111.724 108.800 -0.023 0.000 2.657 48 G HA2 0.160 4.097 3.960 -0.038 0.000 0.303 48 G HA3 0.160 4.235 3.960 -0.003 -0.117 0.303 48 G C -1.634 173.231 174.900 -0.057 0.000 1.457 48 G CA 0.050 45.130 45.100 -0.033 0.000 0.982 48 G HN -0.387 7.873 8.290 -0.050 0.000 0.583 49 R N 2.650 123.115 120.500 -0.058 0.000 2.065 49 R HA -0.095 4.206 4.340 -0.064 0.000 0.224 49 R C 0.541 176.822 176.300 -0.031 0.000 1.161 49 R CA 2.332 58.400 56.100 -0.053 0.000 0.923 49 R CB 0.215 30.482 30.300 -0.057 0.000 0.822 49 R HN 0.416 8.651 8.270 -0.058 0.000 0.437 50 K N -0.125 120.263 120.400 -0.021 0.000 2.997 50 K HA -0.002 4.314 4.320 -0.007 0.000 0.249 50 K C -0.917 175.682 176.600 -0.001 0.000 1.284 50 K CA -0.321 55.960 56.287 -0.009 0.000 1.245 50 K CB -0.877 31.618 32.500 -0.009 0.000 1.670 50 K HN 0.091 8.326 8.250 -0.025 0.000 0.385 51 K N -0.976 119.426 120.400 0.003 0.000 2.747 51 K HA 0.279 4.610 4.320 0.018 0.000 0.314 51 K C -1.288 175.330 176.600 0.030 0.000 1.023 51 K CA -1.066 55.231 56.287 0.017 0.000 1.011 51 K CB 1.857 34.368 32.500 0.019 0.000 3.476 51 K HN -0.569 7.612 8.250 -0.004 0.068 1.179 52 R N 1.498 122.025 120.500 0.044 0.000 2.388 52 R HA -0.343 4.171 4.340 0.082 -0.125 0.344 52 R C -1.714 174.658 176.300 0.119 0.000 1.043 52 R CA 0.480 56.623 56.100 0.072 0.000 0.776 52 R CB -0.738 29.576 30.300 0.024 0.000 2.324 52 R HN 0.163 8.459 8.270 0.043 0.000 0.479 53 R N 1.266 121.845 120.500 0.130 0.000 3.228 53 R HA 0.159 4.586 4.340 0.145 0.000 0.229 53 R C -2.174 174.215 176.300 0.148 0.000 1.583 53 R CA -1.251 54.924 56.100 0.126 0.000 1.035 53 R CB 3.380 33.721 30.300 0.067 0.000 1.696 53 R HN -0.142 8.200 8.270 0.121 0.000 0.523 54 Q N -1.270 118.562 119.800 0.054 0.000 2.476 54 Q HA 0.183 4.535 4.340 0.019 0.000 0.236 54 Q C -2.171 173.804 176.000 -0.040 0.000 0.844 54 Q CA 0.437 56.229 55.803 -0.018 0.000 0.972 54 Q CB 2.417 31.048 28.738 -0.179 0.000 1.498 54 Q HN -0.064 8.481 8.270 0.038 -0.253 0.454 55 R N 5.951 126.430 120.500 -0.035 0.000 2.628 55 R HA 0.210 4.531 4.340 -0.032 0.000 0.288 55 R C -1.714 174.565 176.300 -0.035 0.000 0.980 55 R CA -0.494 55.587 56.100 -0.031 0.000 0.891 55 R CB 1.885 32.175 30.300 -0.016 0.000 1.188 55 R HN 0.274 8.527 8.270 -0.028 0.000 0.450 56 R N 5.091 125.573 120.500 -0.030 0.000 2.451 56 R HA 0.264 4.591 4.340 -0.022 0.000 0.307 56 R C -1.307 174.984 176.300 -0.015 0.000 0.965 56 R CA -0.582 55.503 56.100 -0.024 0.000 0.865 56 R CB 1.036 31.318 30.300 -0.030 0.000 1.174 56 R HN 0.359 8.612 8.270 -0.029 0.000 0.455 57 R N 6.642 127.136 120.500 -0.011 0.000 2.502 57 R HA 0.344 4.679 4.340 -0.009 0.000 0.174 57 R C -1.918 174.379 176.300 -0.004 0.000 1.201 57 R CA -0.607 55.487 56.100 -0.009 0.000 1.151 57 R CB -0.228 30.066 30.300 -0.011 0.000 1.202 57 R HN 0.179 8.600 8.270 -0.012 -0.157 0.509 58 P HA 0.217 4.636 4.420 -0.002 0.000 0.277 58 P C -1.723 175.581 177.300 0.006 0.000 1.276 58 P CA -1.253 61.847 63.100 0.000 0.000 0.788 58 P CB -1.033 30.665 31.700 -0.002 0.000 1.114 59 P HA -0.199 4.227 4.420 0.010 0.000 0.213 59 P C -1.398 175.917 177.300 0.026 0.000 1.176 59 P CA 2.004 65.112 63.100 0.013 0.000 0.919 59 P CB 0.356 32.061 31.700 0.008 0.000 0.791 60 Q N -5.953 113.872 119.800 0.041 0.000 2.435 60 Q HA 0.087 4.438 4.340 0.018 0.000 0.282 60 Q C -0.024 176.011 176.000 0.057 0.000 1.020 60 Q CA -1.214 54.611 55.803 0.036 0.000 0.820 60 Q CB 2.561 31.318 28.738 0.033 0.000 1.436 60 Q HN -0.974 7.329 8.270 0.056 0.000 0.395 61 G N 2.634 111.442 108.800 0.014 0.000 2.547 61 G HA2 -0.255 3.709 3.960 0.030 0.000 0.214 61 G HA3 -0.255 3.798 3.960 -0.118 -0.164 0.214 61 G C 0.684 175.565 174.900 -0.031 0.000 1.254 61 G CA 1.608 46.689 45.100 -0.031 0.000 0.817 61 G HN 0.519 8.805 8.290 -0.007 0.000 0.551 62 N N 0.812 119.464 118.700 -0.080 0.000 2.036 62 N HA -0.449 4.225 4.740 -0.111 0.000 0.195 62 N C 1.902 177.417 175.510 0.009 0.000 1.037 62 N CA 4.223 57.235 53.050 -0.063 0.000 0.855 62 N CB -0.429 38.015 38.487 -0.073 0.000 1.033 62 N HN -0.108 8.432 8.380 -0.139 -0.243 0.423 63 Q N -0.704 119.118 119.800 0.037 0.000 2.541 63 Q HA -0.231 4.140 4.340 0.052 0.000 0.215 63 Q C -0.066 176.114 176.000 0.301 0.000 0.977 63 Q CA 1.919 57.788 55.803 0.109 0.000 0.934 63 Q CB -0.550 28.227 28.738 0.064 0.000 0.988 63 Q HN 0.316 8.598 8.270 0.020 0.000 0.521 64 A N -1.301 121.711 122.820 0.321 0.000 1.943 64 A HA -0.101 4.479 4.320 0.433 0.000 0.213 64 A C 1.850 179.804 177.584 0.616 0.000 1.181 64 A CA 2.061 54.371 52.037 0.455 0.000 0.653 64 A CB -0.144 19.054 19.000 0.330 0.000 0.833 64 A HN -0.160 7.932 8.150 0.239 0.201 0.451 65 H N -1.942 117.290 119.070 0.269 0.000 2.329 65 H HA -0.096 4.786 4.556 0.544 0.000 0.306 65 H C 0.162 175.606 175.328 0.194 0.000 1.062 65 H CA 2.183 58.412 56.048 0.302 0.000 1.364 65 H CB 1.535 31.361 29.762 0.107 0.000 1.409 65 H HN -0.258 8.385 8.280 0.605 0.000 0.519 66 Q N -2.571 117.244 119.800 0.026 0.000 2.306 66 Q HA -0.207 4.234 4.340 0.168 0.000 0.241 66 Q C -0.790 175.092 176.000 -0.197 0.000 0.948 66 Q CA -0.002 55.789 55.803 -0.020 0.000 0.886 66 Q CB 1.442 30.124 28.738 -0.092 0.000 1.227 66 Q HN -0.425 7.877 8.270 0.054 0.000 0.457 67 D N 2.685 123.094 120.400 0.016 0.000 2.468 67 D HA 0.295 4.779 4.640 -0.261 0.000 0.243 67 D C -0.696 175.577 176.300 -0.046 0.000 0.994 67 D CA 2.429 56.382 54.000 -0.078 0.000 0.932 67 D CB -0.465 40.363 40.800 0.047 0.000 1.078 67 D HN 0.263 8.717 8.370 0.139 0.000 0.473 68 P HA 0.081 4.566 4.420 0.108 0.000 0.301 68 P C -0.575 176.615 177.300 -0.183 0.000 1.369 68 P CA 0.663 63.685 63.100 -0.129 0.000 0.836 68 P CB 1.607 33.145 31.700 -0.269 0.000 2.095 69 L N -5.563 115.455 121.223 -0.342 0.000 1.998 69 L HA 0.415 4.713 4.340 -0.070 0.000 0.194 69 L C -2.161 174.647 176.870 -0.102 0.000 1.198 69 L CA 0.747 55.516 54.840 -0.118 0.000 1.134 69 L CB -0.338 41.764 42.059 0.071 0.000 2.366 69 L HN 0.014 7.992 8.230 -0.420 0.000 0.504 70 P HA 0.091 4.495 4.420 -0.026 0.000 0.279 70 P C -0.636 176.634 177.300 -0.049 0.000 1.252 70 P CA -0.812 62.258 63.100 -0.052 0.000 0.811 70 P CB 0.208 31.896 31.700 -0.021 0.000 1.035 71 E N -0.124 120.060 120.200 -0.026 0.000 2.614 71 E HA -0.119 4.219 4.350 -0.020 0.000 0.321 71 E C -1.388 175.207 176.600 -0.008 0.000 1.354 71 E CA 0.038 56.427 56.400 -0.018 0.000 1.469 71 E CB -2.565 27.125 29.700 -0.017 0.000 1.197 71 E HN 0.367 8.715 8.360 -0.020 0.000 0.497 72 Q N 0.714 120.509 119.800 -0.008 0.000 2.891 72 Q HA 0.354 4.698 4.340 0.007 0.000 0.242 72 Q C -2.448 173.559 176.000 0.012 0.000 0.959 72 Q CA -3.083 52.722 55.803 0.003 0.000 0.707 72 Q CB 1.373 30.114 28.738 0.005 0.000 1.283 72 Q HN -0.187 7.984 8.270 -0.021 0.086 0.480 73 P HA 0.090 4.532 4.420 0.038 0.000 0.268 73 P C -1.435 175.886 177.300 0.036 0.000 1.485 73 P CA 0.234 63.353 63.100 0.032 0.000 1.102 73 P CB -0.215 31.504 31.700 0.032 0.000 1.501 74 S N 4.035 119.760 115.700 0.042 0.000 4.294 74 S HA 0.244 4.740 4.470 0.044 0.000 0.254 74 S C -2.044 172.591 174.600 0.058 0.000 1.087 74 S CA -0.795 57.432 58.200 0.045 0.000 1.452 74 S CB 0.836 64.059 63.200 0.038 0.000 1.502 74 S HN -0.229 8.187 8.310 0.041 -0.082 0.698 75 S N -0.044 115.691 115.700 0.058 0.000 2.627 75 S HA 0.183 4.844 4.470 0.082 -0.142 0.283 75 S C -1.459 173.185 174.600 0.074 0.000 1.127 75 S CA -0.263 57.978 58.200 0.069 0.000 0.863 75 S CB 2.833 66.069 63.200 0.060 0.000 1.121 75 S HN -0.225 8.115 8.310 0.050 0.000 0.479 76 Q N 1.812 121.666 119.800 0.090 0.000 2.407 76 Q HA -0.396 4.010 4.340 0.110 0.000 0.323 76 Q C -1.641 174.470 176.000 0.185 0.000 1.421 76 Q CA 0.899 56.769 55.803 0.110 0.000 0.799 76 Q CB -1.781 27.001 28.738 0.075 0.000 1.073 76 Q HN 0.470 8.943 8.270 0.097 -0.145 0.345 77 H N -1.461 117.665 119.070 0.092 0.000 2.748 77 H HA -0.447 4.192 4.556 0.140 0.000 0.322 77 H C -1.545 173.834 175.328 0.084 0.000 1.208 77 H CA 1.870 57.981 56.048 0.104 0.000 1.151 77 H CB -0.793 29.026 29.762 0.096 0.000 1.505 77 H HN -0.005 8.831 8.280 0.200 -0.436 0.429 78 R N -3.141 117.348 120.500 -0.018 0.000 4.870 78 R HA 0.282 4.591 4.340 -0.051 0.000 0.117 78 R C -0.663 175.635 176.300 -0.003 0.000 0.874 78 R CA 0.477 56.568 56.100 -0.015 0.000 0.913 78 R CB 2.677 32.999 30.300 0.037 0.000 1.441 78 R HN 0.275 9.029 8.270 0.050 -0.454 0.411 79 G N -0.036 108.795 108.800 0.051 0.000 4.740 79 G HA2 0.311 4.320 3.960 0.082 0.000 0.290 79 G HA3 0.311 4.322 3.960 0.086 0.000 0.290 79 G C -1.094 173.898 174.900 0.155 0.000 1.333 79 G CA -0.611 44.543 45.100 0.090 0.000 0.923 79 G HN -0.464 7.865 8.290 0.064 0.000 0.559 80 D N -1.256 119.250 120.400 0.177 0.000 2.182 80 D HA -0.309 4.583 4.640 0.221 -0.120 0.201 80 D C -0.055 176.424 176.300 0.298 0.000 0.986 80 D CA 2.039 56.166 54.000 0.211 0.000 0.847 80 D CB -0.145 40.750 40.800 0.158 0.000 0.942 80 D HN -0.004 8.440 8.370 0.124 0.000 0.467 81 H N -7.673 111.540 119.070 0.237 0.000 3.337 81 H HA 0.247 4.926 4.556 0.205 0.000 0.222 81 H C -2.660 172.865 175.328 0.328 0.000 0.942 81 H CA -0.958 55.247 56.048 0.261 0.000 1.006 81 H CB -1.042 28.878 29.762 0.263 0.000 1.252 81 H HN 0.112 8.572 8.280 0.433 0.079 0.624 82 P HA 0.584 5.032 4.420 -0.262 -0.185 0.306 82 P C 0.527 177.894 177.300 0.111 0.000 1.309 82 P CA -1.511 61.639 63.100 0.084 0.000 0.759 82 P CB 1.355 33.209 31.700 0.258 0.000 1.314 83 T N 4.503 119.124 114.554 0.112 0.000 3.182 83 T HA -0.057 4.354 4.350 0.102 0.000 0.274 83 T C -0.721 174.080 174.700 0.168 0.000 0.997 83 T CA 1.265 63.447 62.100 0.137 0.000 1.082 83 T CB -0.825 68.111 68.868 0.114 0.000 1.005 83 T HN -0.027 8.289 8.240 0.126 0.000 0.688 84 G N 3.225 112.114 108.800 0.149 0.000 3.163 84 G HA2 0.120 4.180 3.960 0.071 0.000 0.266 84 G HA3 0.120 4.252 3.960 0.201 -0.052 0.266 84 G C -2.904 172.072 174.900 0.127 0.000 3.692 84 G CA -0.684 44.499 45.100 0.138 0.000 0.490 84 G HN -0.677 7.671 8.290 0.148 0.031 0.318 85 P HA 0.130 4.579 4.420 0.049 0.000 0.221 85 P C -2.008 175.287 177.300 -0.008 0.000 1.155 85 P CA 0.910 64.029 63.100 0.031 0.000 0.812 85 P CB 1.135 32.843 31.700 0.013 0.000 0.801 86 K N -2.119 118.271 120.400 -0.018 0.000 2.723 86 K HA 0.041 4.511 4.320 -0.049 -0.180 0.229 86 K C -0.861 175.699 176.600 -0.067 0.000 1.022 86 K CA -1.193 55.068 56.287 -0.044 0.000 1.045 86 K CB 0.257 32.731 32.500 -0.044 0.000 1.227 86 K HN -0.735 7.512 8.250 -0.005 0.000 0.516 87 E N 0.000 120.152 120.200 -0.079 0.000 2.725 87 E HA 0.000 4.260 4.350 -0.150 0.000 0.291 87 E CA 0.000 56.312 56.400 -0.147 0.000 0.976 87 E CB 0.000 29.523 29.700 -0.296 0.000 0.812 87 E HN 0.000 8.593 8.360 -0.067 -0.273 0.440