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 1tiv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPVDPNIEP WNHPGSQPKT ACNRCHCKKC CYHCQVCFIK KGLGISYGRK DATA SEQUENCE KRRQRRRPSQ GGQTHQDPIP KQPSSQPRGD 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 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 D N -2.409 117.972 120.400 -0.032 0.000 2.309 2 D HA -0.169 4.455 4.640 -0.027 0.000 0.250 2 D C -2.700 173.575 176.300 -0.041 0.000 0.813 2 D CA 2.408 56.391 54.000 -0.028 0.000 1.614 2 D CB -1.164 39.628 40.800 -0.014 0.000 1.373 2 D HN 0.020 8.639 8.370 -0.042 -0.274 0.708 3 P HA 0.169 4.567 4.420 -0.036 0.000 0.293 3 P C 0.225 177.449 177.300 -0.127 0.000 1.298 3 P CA 0.284 63.347 63.100 -0.061 0.000 0.757 3 P CB 0.865 32.544 31.700 -0.035 0.000 1.262 4 V N -7.697 112.140 119.914 -0.128 0.000 3.191 4 V HA -0.351 3.718 4.120 -0.086 0.000 0.181 4 V C -1.090 174.970 176.094 -0.057 0.000 0.444 4 V CA 1.278 63.483 62.300 -0.159 0.000 1.114 4 V CB -1.191 30.342 31.823 -0.482 0.000 1.275 4 V HN 0.299 8.447 8.190 -0.071 0.000 1.153 5 D N -2.822 117.558 120.400 -0.033 0.000 2.312 5 D HA -0.019 4.692 4.640 -0.003 -0.073 0.211 5 D C -0.430 175.881 176.300 0.019 0.000 0.964 5 D CA 1.421 55.418 54.000 -0.005 0.000 0.877 5 D CB -1.170 39.624 40.800 -0.010 0.000 0.924 5 D HN 0.474 8.770 8.370 -0.038 0.051 0.515 6 P HA 0.106 4.547 4.420 0.035 0.000 0.218 6 P C -1.684 175.645 177.300 0.048 0.000 1.793 6 P CA -0.584 62.536 63.100 0.034 0.000 0.941 6 P CB -1.948 29.771 31.700 0.031 0.000 1.919 7 N N 0.539 119.273 118.700 0.057 0.000 3.166 7 N HA 0.018 4.819 4.740 0.103 0.000 0.242 7 N C 0.371 175.903 175.510 0.036 0.000 1.017 7 N CA -0.307 52.794 53.050 0.085 0.000 1.113 7 N CB 2.111 40.687 38.487 0.148 0.000 1.629 7 N HN -0.241 8.074 8.380 0.050 0.095 0.601 8 I N 0.220 120.823 120.570 0.055 0.000 3.658 8 I HA -0.314 3.897 4.170 0.069 0.000 0.291 8 I C -1.570 174.551 176.117 0.006 0.000 1.186 8 I CA 1.340 62.677 61.300 0.061 0.000 1.783 8 I CB -1.125 36.922 38.000 0.079 0.000 1.387 8 I HN 0.187 8.438 8.210 0.068 0.000 0.528 9 E N 4.040 124.183 120.200 -0.096 0.000 3.575 9 E HA 0.212 4.324 4.350 -0.396 0.000 0.263 9 E C -1.378 175.136 176.600 -0.144 0.000 1.230 9 E CA 1.015 57.236 56.400 -0.298 0.000 1.875 9 E CB 0.034 29.466 29.700 -0.447 0.000 1.961 9 E HN 0.100 8.425 8.360 -0.059 0.000 0.904 10 P HA 0.009 4.330 4.420 -0.164 0.000 0.222 10 P C 0.189 177.337 177.300 -0.252 0.000 1.153 10 P CA 1.082 64.033 63.100 -0.248 0.000 0.798 10 P CB 0.197 31.682 31.700 -0.357 0.000 0.796 11 W N -4.896 116.181 121.300 -0.373 0.000 2.630 11 W HA -0.100 4.402 4.660 -0.263 0.000 0.271 11 W C -0.412 176.030 176.519 -0.129 0.000 1.244 11 W CA 0.915 58.091 57.345 -0.281 0.000 1.353 11 W CB 1.497 30.770 29.460 -0.312 0.000 1.080 11 W HN 0.022 8.124 8.180 -0.094 0.021 0.594 12 N N -4.653 114.163 118.700 0.193 0.000 2.844 12 N HA -0.046 4.758 4.740 0.107 0.000 0.347 12 N C -2.075 173.529 175.510 0.157 0.000 0.787 12 N CA 0.133 53.246 53.050 0.106 0.000 1.609 12 N CB 0.932 39.414 38.487 -0.007 0.000 0.995 12 N HN -0.722 7.744 8.380 0.145 0.000 1.595 13 H N -1.918 117.152 119.070 -0.001 0.000 4.692 13 H HA -0.149 4.484 4.556 -0.005 -0.080 0.262 13 H C -2.412 172.907 175.328 -0.014 0.000 0.549 13 H CA -0.016 56.029 56.048 -0.005 0.000 0.699 13 H CB 0.343 30.107 29.762 0.002 0.000 0.950 13 H HN 0.190 8.558 8.280 0.148 0.000 0.307 14 P HA 0.131 4.598 4.420 -0.099 -0.106 0.230 14 P C -1.435 175.757 177.300 -0.180 0.000 1.791 14 P CA -0.287 62.706 63.100 -0.177 0.000 1.020 14 P CB -1.301 30.286 31.700 -0.188 0.000 1.977 15 G N 0.933 109.679 108.800 -0.090 0.000 2.364 15 G HA2 0.033 3.954 3.960 -0.065 0.000 0.267 15 G HA3 0.033 3.990 3.960 -0.004 0.000 0.267 15 G C -1.441 173.434 174.900 -0.042 0.000 1.233 15 G CA -0.085 44.986 45.100 -0.048 0.000 0.885 15 G HN -0.200 8.010 8.290 -0.046 0.052 0.490 16 S N 1.895 117.571 115.700 -0.040 0.000 2.775 16 S HA 0.220 4.675 4.470 -0.026 0.000 0.277 16 S C -1.132 173.456 174.600 -0.020 0.000 1.156 16 S CA 0.039 58.221 58.200 -0.031 0.000 1.081 16 S CB 0.516 63.693 63.200 -0.039 0.000 1.054 16 S HN 0.087 8.371 8.310 -0.042 0.000 0.482 17 Q N 4.748 124.540 119.800 -0.012 0.000 2.522 17 Q HA 0.350 4.685 4.340 -0.008 0.000 0.285 17 Q C -2.646 173.352 176.000 -0.004 0.000 0.982 17 Q CA -1.914 53.885 55.803 -0.006 0.000 0.805 17 Q CB 2.161 30.898 28.738 -0.001 0.000 1.457 17 Q HN -0.032 8.231 8.270 -0.011 0.000 0.394 18 P HA 0.092 4.510 4.420 -0.003 0.000 0.273 18 P C -0.525 176.775 177.300 0.000 0.000 1.428 18 P CA -0.120 62.979 63.100 -0.002 0.000 0.995 18 P CB -0.315 31.384 31.700 -0.002 0.000 1.286 19 K N 4.299 124.699 120.400 0.001 0.000 2.311 19 K HA -0.375 3.947 4.320 0.003 0.000 0.220 19 K C -1.170 175.433 176.600 0.006 0.000 1.535 19 K CA 1.240 57.529 56.287 0.003 0.000 0.473 19 K CB -1.545 30.957 32.500 0.003 0.000 0.750 19 K HN -0.071 8.178 8.250 -0.001 0.000 0.752 20 T N -0.723 113.835 114.554 0.007 0.000 3.574 20 T HA -0.254 4.102 4.350 0.009 0.000 0.406 20 T C -1.525 173.182 174.700 0.013 0.000 0.765 20 T CA 0.442 62.548 62.100 0.009 0.000 2.116 20 T CB -0.749 68.124 68.868 0.009 0.000 1.724 20 T HN -0.018 8.226 8.240 0.006 0.000 0.738 21 A N 2.027 124.855 122.820 0.013 0.000 2.330 21 A HA 0.259 4.590 4.320 0.019 0.000 0.327 21 A C -0.097 177.498 177.584 0.018 0.000 1.155 21 A CA -0.367 51.681 52.037 0.017 0.000 0.803 21 A CB 1.541 20.551 19.000 0.016 0.000 1.208 21 A HN -0.214 7.943 8.150 0.012 0.000 0.477 22 C N 4.557 123.869 119.300 0.020 0.000 3.445 22 C HA 0.199 4.669 4.460 0.017 0.000 0.213 22 C C -0.974 174.028 174.990 0.021 0.000 1.319 22 C CA -1.192 57.837 59.018 0.018 0.000 1.402 22 C CB 0.211 27.960 27.740 0.015 0.000 1.819 22 C HN 0.447 8.692 8.230 0.024 0.000 0.491 23 N N 2.763 121.478 118.700 0.025 0.000 2.495 23 N HA 0.100 4.860 4.740 0.034 0.000 0.280 23 N C -0.866 174.658 175.510 0.025 0.000 1.168 23 N CA -0.005 53.064 53.050 0.032 0.000 0.978 23 N CB 1.072 39.584 38.487 0.042 0.000 1.191 23 N HN -0.041 8.354 8.380 0.024 0.000 0.497 24 R N 0.438 120.951 120.500 0.022 0.000 2.476 24 R HA 0.298 4.652 4.340 0.023 0.000 0.305 24 R C -1.677 174.640 176.300 0.027 0.000 0.965 24 R CA -0.117 55.993 56.100 0.017 0.000 0.867 24 R CB 1.145 31.442 30.300 -0.005 0.000 1.176 24 R HN 0.226 8.511 8.270 0.024 0.000 0.447 25 C N 0.643 119.971 119.300 0.046 0.000 3.311 25 C HA 0.292 4.788 4.460 0.060 0.000 0.325 25 C C -1.576 173.481 174.990 0.112 0.000 1.352 25 C CA -0.065 58.992 59.018 0.064 0.000 1.308 25 C CB 2.515 30.286 27.740 0.053 0.000 1.619 25 C HN 0.569 8.829 8.230 0.049 0.000 0.469 26 H N 2.669 121.742 119.070 0.005 0.000 2.356 26 H HA 0.064 4.623 4.556 0.004 0.000 0.149 26 H C -0.783 174.550 175.328 0.009 0.000 1.057 26 H CA 0.162 56.213 56.048 0.004 0.000 1.093 26 H CB 1.331 31.092 29.762 -0.002 0.000 0.960 26 H HN 0.352 8.710 8.280 0.130 0.000 0.316 27 C N 2.438 121.770 119.300 0.054 0.000 2.355 27 C HA 0.108 4.499 4.460 -0.115 0.000 0.332 27 C C -0.693 174.314 174.990 0.029 0.000 1.255 27 C CA -1.122 57.894 59.018 -0.003 0.000 1.792 27 C CB 1.702 29.504 27.740 0.103 0.000 2.300 27 C HN -0.193 8.176 8.230 0.233 0.000 0.515 28 K N 7.097 127.503 120.400 0.009 0.000 2.244 28 K HA 0.208 4.557 4.320 0.048 0.000 0.263 28 K C -0.884 175.737 176.600 0.035 0.000 1.103 28 K CA -0.789 55.517 56.287 0.031 0.000 0.966 28 K CB -1.153 31.361 32.500 0.024 0.000 1.429 28 K HN 0.206 8.446 8.250 -0.017 0.000 0.434 29 K N 4.022 124.450 120.400 0.047 0.000 2.705 29 K HA 0.127 4.468 4.320 0.034 0.000 0.238 29 K C -1.181 175.449 176.600 0.051 0.000 0.996 29 K CA 0.261 56.572 56.287 0.041 0.000 1.007 29 K CB 0.747 33.267 32.500 0.034 0.000 1.206 29 K HN 0.085 8.369 8.250 0.057 0.000 0.488 30 C N 1.403 120.735 119.300 0.054 0.000 3.630 30 C HA -0.262 4.239 4.460 0.067 0.000 0.297 30 C C 0.490 175.561 174.990 0.135 0.000 1.219 30 C CA 0.083 59.142 59.018 0.067 0.000 2.284 30 C CB -0.490 27.259 27.740 0.015 0.000 1.430 30 C HN 0.617 8.876 8.230 0.049 0.000 0.573 31 C N 1.606 121.000 119.300 0.158 0.000 3.329 31 C HA -0.143 4.413 4.460 0.159 0.000 0.537 31 C C -0.484 174.678 174.990 0.286 0.000 1.034 31 C CA -0.200 58.931 59.018 0.187 0.000 1.086 31 C CB -2.291 25.542 27.740 0.155 0.000 1.392 31 C HN 0.400 8.710 8.230 0.132 0.000 0.612 32 Y N 4.138 124.502 120.300 0.106 0.000 2.714 32 Y HA -0.074 4.539 4.550 0.104 0.000 0.333 32 Y C -0.807 175.257 175.900 0.273 0.000 1.220 32 Y CA -1.121 57.062 58.100 0.137 0.000 1.513 32 Y CB -1.806 36.712 38.460 0.097 0.000 1.435 32 Y HN -0.103 8.329 8.280 0.335 0.049 0.489 33 H N 2.388 121.595 119.070 0.229 0.000 2.969 33 H HA -0.347 4.632 4.556 0.705 0.000 0.347 33 H C -1.628 173.804 175.328 0.173 0.000 1.235 33 H CA 0.423 56.704 56.048 0.388 0.000 1.179 33 H CB -1.716 28.312 29.762 0.442 0.000 1.578 33 H HN -0.224 8.237 8.280 0.302 0.000 0.431 34 C N -1.058 118.281 119.300 0.065 0.000 2.912 34 C HA -0.072 4.301 4.460 -0.145 0.000 0.274 34 C C 0.024 174.954 174.990 -0.100 0.000 1.248 34 C CA 0.917 59.901 59.018 -0.056 0.000 1.694 34 C CB 0.583 28.355 27.740 0.053 0.000 2.024 34 C HN 0.518 8.890 8.230 0.238 0.000 0.605 35 Q N -0.569 119.188 119.800 -0.072 0.000 3.074 35 Q HA 0.082 4.543 4.340 -0.068 -0.162 0.231 35 Q C -0.289 175.517 176.000 -0.323 0.000 1.167 35 Q CA -0.200 55.544 55.803 -0.099 0.000 0.313 35 Q CB 1.001 29.783 28.738 0.074 0.000 5.795 35 Q HN -0.262 8.038 8.270 0.049 0.000 0.323 36 V N -1.874 117.749 119.914 -0.485 0.000 3.775 36 V HA -0.351 3.610 4.120 -0.696 -0.259 0.537 36 V C -0.674 175.213 176.094 -0.346 0.000 0.682 36 V CA 1.278 63.154 62.300 -0.706 0.000 2.100 36 V CB 0.437 31.598 31.823 -1.104 0.000 2.498 36 V HN -0.061 7.947 8.190 -0.303 0.000 0.519 37 C N 1.075 120.164 119.300 -0.352 0.000 3.359 37 C HA 0.104 4.516 4.460 -0.079 0.000 0.279 37 C C -1.796 173.204 174.990 0.016 0.000 2.476 37 C CA -0.195 58.745 59.018 -0.131 0.000 1.566 37 C CB -0.195 27.477 27.740 -0.114 0.000 3.185 37 C HN 0.270 8.125 8.230 -0.625 0.000 0.435 38 F N -1.147 118.753 119.950 -0.083 0.000 3.479 38 F HA 0.377 4.886 4.527 -0.031 0.000 0.267 38 F C -1.710 174.080 175.800 -0.017 0.000 1.542 38 F CA -3.484 54.493 58.000 -0.038 0.000 0.975 38 F CB -0.291 38.697 39.000 -0.020 0.000 1.778 38 F HN -0.781 7.672 8.300 0.255 0.000 0.387 39 I N 1.826 122.345 120.570 -0.085 0.000 2.372 39 I HA -0.059 4.085 4.170 -0.043 0.000 0.298 39 I C -0.602 175.523 176.117 0.013 0.000 1.137 39 I CA 0.022 61.232 61.300 -0.150 0.000 1.314 39 I CB -0.460 37.350 38.000 -0.315 0.000 1.444 39 I HN 0.027 7.905 8.210 -0.553 0.000 0.541 40 K N 5.031 125.502 120.400 0.119 0.000 2.684 40 K HA 0.088 4.660 4.320 0.420 0.000 0.215 40 K C -0.343 176.260 176.600 0.004 0.000 1.073 40 K CA 0.068 56.406 56.287 0.086 0.000 1.197 40 K CB -0.966 31.442 32.500 -0.153 0.000 0.955 40 K HN -0.267 8.025 8.250 0.070 0.000 0.473 41 K N -3.290 117.122 120.400 0.021 0.000 2.361 41 K HA 0.009 4.322 4.320 -0.011 0.000 0.196 41 K C 1.174 177.794 176.600 0.033 0.000 1.039 41 K CA 0.425 56.712 56.287 -0.001 0.000 1.001 41 K CB -0.041 32.441 32.500 -0.030 0.000 0.795 41 K HN -0.244 7.922 8.250 0.009 0.090 0.495 42 G N -0.365 108.489 108.800 0.090 0.000 2.417 42 G HA2 -0.395 3.834 3.960 0.205 0.000 0.233 42 G HA3 -0.395 3.633 3.960 0.113 0.000 0.233 42 G C 0.423 175.353 174.900 0.049 0.000 1.103 42 G CA 1.186 46.358 45.100 0.121 0.000 0.647 42 G HN -0.034 8.330 8.290 0.122 0.000 0.512 43 L N -0.576 120.643 121.223 -0.006 0.000 2.971 43 L HA -0.350 3.971 4.340 -0.033 0.000 0.240 43 L C 1.607 178.452 176.870 -0.042 0.000 2.760 43 L CA 1.527 56.339 54.840 -0.048 0.000 0.977 43 L CB -2.584 39.411 42.059 -0.106 0.000 2.052 43 L HN -0.692 7.429 8.230 -0.007 0.105 0.419 44 G N -1.965 106.775 108.800 -0.099 0.000 2.484 44 G HA2 -0.196 3.741 3.960 -0.038 0.000 0.215 44 G HA3 -0.196 3.794 3.960 -0.125 -0.104 0.215 44 G C 0.763 175.684 174.900 0.036 0.000 1.219 44 G CA 1.757 46.821 45.100 -0.060 0.000 0.791 44 G HN 0.250 8.432 8.290 -0.180 0.000 0.550 45 I N -5.999 114.622 120.570 0.085 0.000 4.317 45 I HA 0.220 4.474 4.170 0.140 0.000 0.289 45 I C -0.807 175.428 176.117 0.197 0.000 1.164 45 I CA 0.550 61.949 61.300 0.166 0.000 1.312 45 I CB 2.278 40.408 38.000 0.218 0.000 1.569 45 I HN -0.811 7.415 8.210 0.027 0.000 0.450 46 S N -1.646 114.180 115.700 0.211 0.000 4.457 46 S HA 0.132 4.836 4.470 0.243 -0.088 0.059 46 S C -1.598 173.045 174.600 0.071 0.000 0.860 46 S CA 1.359 59.693 58.200 0.223 0.000 0.870 46 S CB 0.414 63.767 63.200 0.255 0.000 0.644 46 S HN 0.007 8.463 8.310 0.244 0.000 0.777 47 Y N -2.923 117.207 120.300 -0.284 0.000 3.036 47 Y HA 0.468 4.362 4.550 -1.295 -0.121 0.302 47 Y C -1.377 174.281 175.900 -0.403 0.000 1.671 47 Y CA -1.120 56.569 58.100 -0.685 0.000 1.082 47 Y CB -0.023 38.101 38.460 -0.561 0.000 1.632 47 Y HN -0.989 7.225 8.280 -0.111 0.000 0.454 48 G N -1.714 106.775 108.800 -0.518 0.000 2.501 48 G HA2 -0.185 3.584 3.960 -0.317 0.000 0.220 48 G HA3 -0.185 3.631 3.960 -0.239 0.000 0.220 48 G C -0.971 173.550 174.900 -0.631 0.000 1.114 48 G CA 1.484 46.324 45.100 -0.434 0.000 0.757 48 G HN 0.341 8.553 8.290 -0.129 0.000 0.559 49 R N -6.138 113.587 120.500 -1.291 0.000 4.110 49 R HA 0.018 4.055 4.340 -0.506 0.000 0.118 49 R C -2.707 173.063 176.300 -0.883 0.000 0.720 49 R CA -0.604 55.017 56.100 -0.799 0.000 0.446 49 R CB 0.847 30.905 30.300 -0.404 0.000 1.521 49 R HN -0.691 5.985 8.270 -2.573 0.050 0.332 50 K N -0.628 119.604 120.400 -0.280 0.000 2.768 50 K HA 0.057 4.695 4.320 0.530 0.000 0.283 50 K C -1.446 175.226 176.600 0.120 0.000 1.078 50 K CA -0.112 56.258 56.287 0.137 0.000 0.920 50 K CB 1.779 34.330 32.500 0.085 0.000 1.390 50 K HN -0.001 8.140 8.250 -0.181 0.000 0.389 51 K N 1.837 122.332 120.400 0.158 0.000 2.273 51 K HA 0.062 4.425 4.320 0.073 0.000 0.240 51 K C 0.552 177.188 176.600 0.059 0.000 1.056 51 K CA -0.565 55.775 56.287 0.088 0.000 0.910 51 K CB 0.716 33.263 32.500 0.079 0.000 1.196 51 K HN 0.277 8.654 8.250 0.211 0.000 0.509 52 R N -0.739 119.785 120.500 0.041 0.000 4.556 52 R HA -0.024 4.333 4.340 0.030 0.000 0.197 52 R C -0.612 175.707 176.300 0.032 0.000 1.791 52 R CA 0.512 56.630 56.100 0.031 0.000 1.526 52 R CB -1.699 28.614 30.300 0.022 0.000 1.410 52 R HN 0.403 8.696 8.270 0.038 0.000 0.826 53 R N 1.111 121.636 120.500 0.041 0.000 2.698 53 R HA 0.107 4.465 4.340 0.031 0.000 0.275 53 R C -1.856 174.472 176.300 0.046 0.000 1.001 53 R CA -0.845 55.278 56.100 0.039 0.000 0.896 53 R CB 2.765 33.088 30.300 0.039 0.000 1.218 53 R HN -0.118 8.109 8.270 0.050 0.073 0.462 54 Q N 1.474 121.298 119.800 0.040 0.000 2.533 54 Q HA 0.099 4.473 4.340 0.057 0.000 0.251 54 Q C -0.922 175.105 176.000 0.044 0.000 0.966 54 Q CA 0.099 55.930 55.803 0.046 0.000 0.714 54 Q CB 1.674 30.435 28.738 0.039 0.000 1.284 54 Q HN 0.443 8.734 8.270 0.034 0.000 0.478 55 R N 7.205 127.736 120.500 0.051 0.000 2.575 55 R HA 0.198 4.562 4.340 0.040 0.000 0.281 55 R C -1.475 174.865 176.300 0.066 0.000 1.272 55 R CA -0.936 55.193 56.100 0.047 0.000 1.417 55 R CB -0.590 29.732 30.300 0.036 0.000 1.121 55 R HN 0.532 8.838 8.270 0.059 0.000 0.583 56 R N 1.460 122.001 120.500 0.069 0.000 2.502 56 R HA 0.309 4.725 4.340 0.126 0.000 0.298 56 R C -1.072 175.267 176.300 0.064 0.000 1.018 56 R CA -0.475 55.681 56.100 0.094 0.000 0.899 56 R CB 1.172 31.536 30.300 0.106 0.000 1.181 56 R HN -0.003 8.300 8.270 0.054 0.000 0.444 57 R N 2.036 122.578 120.500 0.070 0.000 2.741 57 R HA 0.346 4.699 4.340 0.022 0.000 0.274 57 R C -2.695 173.631 176.300 0.042 0.000 1.029 57 R CA -2.317 53.806 56.100 0.039 0.000 0.880 57 R CB -0.078 30.242 30.300 0.033 0.000 1.264 57 R HN 0.159 8.491 8.270 0.103 0.000 0.465 58 P HA 0.268 4.697 4.420 0.015 0.000 0.266 58 P C -1.513 175.810 177.300 0.038 0.000 1.419 58 P CA 0.392 63.505 63.100 0.020 0.000 1.112 58 P CB -0.661 31.042 31.700 0.005 0.000 1.438 59 S N 2.024 117.763 115.700 0.064 0.000 3.299 59 S HA -0.084 4.414 4.470 0.047 0.000 0.213 59 S C 0.066 174.712 174.600 0.077 0.000 0.997 59 S CA 0.689 58.925 58.200 0.059 0.000 1.189 59 S CB 1.295 64.522 63.200 0.045 0.000 1.106 59 S HN 0.088 8.453 8.310 0.091 0.000 0.403 60 Q N 2.448 122.315 119.800 0.112 0.000 2.382 60 Q HA 0.090 4.445 4.340 0.025 0.000 0.229 60 Q C 0.596 176.680 176.000 0.139 0.000 1.006 60 Q CA 0.268 56.113 55.803 0.071 0.000 0.916 60 Q CB 1.048 29.788 28.738 0.003 0.000 1.235 60 Q HN -0.552 7.800 8.270 0.137 0.000 0.512 61 G N -0.896 107.879 108.800 -0.040 0.000 2.780 61 G HA2 0.216 4.333 3.960 0.262 0.000 0.198 61 G HA3 0.216 4.212 3.960 0.060 0.000 0.198 61 G C -0.725 174.020 174.900 -0.259 0.000 1.067 61 G CA 0.033 45.158 45.100 0.042 0.000 0.765 61 G HN 0.480 8.668 8.290 -0.170 0.000 0.581 62 G N -0.695 107.536 108.800 -0.948 0.000 4.433 62 G HA2 0.162 4.026 3.960 -0.418 0.000 0.304 62 G HA3 0.162 3.443 3.960 -1.131 0.000 0.304 62 G C -1.889 172.410 174.900 -1.002 0.000 1.254 62 G CA -0.939 43.574 45.100 -0.977 0.000 0.999 62 G HN -0.562 7.191 8.290 -1.246 -0.211 0.576 63 Q N -2.837 116.026 119.800 -1.563 0.000 2.463 63 Q HA -0.321 3.418 4.340 -1.002 0.000 0.299 63 Q C -0.780 174.972 176.000 -0.414 0.000 1.353 63 Q CA 0.395 55.675 55.803 -0.873 0.000 0.828 63 Q CB -1.593 27.054 28.738 -0.153 0.000 1.157 63 Q HN 0.010 6.706 8.270 -2.623 0.000 0.436 64 T N -7.058 107.206 114.554 -0.484 0.000 3.795 64 T HA -0.470 3.743 4.350 -0.229 0.000 0.370 64 T C 0.779 175.302 174.700 -0.295 0.000 0.761 64 T CA 1.180 63.121 62.100 -0.265 0.000 1.923 64 T CB -1.893 66.908 68.868 -0.112 0.000 1.795 64 T HN -0.202 7.792 8.240 -0.626 -0.130 0.762 65 H N -3.932 114.788 119.070 -0.583 0.000 2.394 65 H HA -0.435 3.039 4.556 -1.802 0.000 0.297 65 H C -0.102 174.522 175.328 -1.173 0.000 1.113 65 H CA 1.773 56.981 56.048 -1.400 0.000 1.277 65 H CB -0.833 27.980 29.762 -1.582 0.000 1.370 65 H HN 0.088 7.788 8.280 -0.960 0.004 0.506 66 Q N -0.928 118.649 119.800 -0.371 0.000 2.465 66 Q HA 0.112 4.259 4.340 -0.321 0.000 0.361 66 Q C -1.032 174.876 176.000 -0.154 0.000 0.957 66 Q CA -1.146 54.487 55.803 -0.284 0.000 1.065 66 Q CB 0.376 28.959 28.738 -0.259 0.000 1.274 66 Q HN -0.251 7.956 8.270 -0.078 0.017 0.421 67 D N 0.260 120.578 120.400 -0.136 0.000 2.305 67 D HA 0.106 4.705 4.640 -0.069 0.000 0.206 67 D C -0.919 175.348 176.300 -0.056 0.000 0.974 67 D CA 1.380 55.334 54.000 -0.077 0.000 0.871 67 D CB -0.016 40.746 40.800 -0.063 0.000 0.947 67 D HN -0.529 7.663 8.370 -0.184 0.067 0.516 68 P HA 0.122 4.520 4.420 -0.037 0.000 0.259 68 P C -0.626 176.667 177.300 -0.012 0.000 1.480 68 P CA -0.357 62.734 63.100 -0.014 0.000 0.842 68 P CB -1.194 30.534 31.700 0.046 0.000 1.513 69 I N -2.858 117.696 120.570 -0.027 0.000 3.269 69 I HA 0.137 4.300 4.170 -0.012 0.000 0.287 69 I C -2.009 174.099 176.117 -0.015 0.000 1.152 69 I CA -2.693 58.593 61.300 -0.022 0.000 1.263 69 I CB -0.971 37.008 38.000 -0.036 0.000 1.439 69 I HN -0.873 7.191 8.210 -0.040 0.122 0.637 70 P HA -0.053 4.364 4.420 -0.004 0.000 0.266 70 P C -0.811 176.482 177.300 -0.011 0.000 1.419 70 P CA 0.013 63.108 63.100 -0.008 0.000 1.112 70 P CB -1.359 30.338 31.700 -0.005 0.000 1.438 71 K N 0.470 120.863 120.400 -0.012 0.000 1.614 71 K HA -0.409 4.044 4.320 -0.013 -0.142 0.598 71 K C 0.329 176.919 176.600 -0.016 0.000 1.905 71 K CA 1.342 57.622 56.287 -0.013 0.000 0.893 71 K CB -2.012 30.483 32.500 -0.008 0.000 1.564 71 K HN -0.048 8.194 8.250 -0.013 0.000 0.601 72 Q N -0.259 119.533 119.800 -0.013 0.000 2.490 72 Q HA 0.432 4.761 4.340 -0.018 0.000 0.397 72 Q C -1.431 174.561 176.000 -0.013 0.000 0.937 72 Q CA -1.406 54.388 55.803 -0.014 0.000 1.108 72 Q CB -1.242 27.490 28.738 -0.011 0.000 1.336 72 Q HN 0.302 8.566 8.270 -0.010 0.000 0.410 73 P HA 0.060 4.474 4.420 -0.011 0.000 0.216 73 P C 0.078 177.368 177.300 -0.017 0.000 1.154 73 P CA 0.824 63.916 63.100 -0.014 0.000 0.857 73 P CB 0.537 32.229 31.700 -0.014 0.000 0.787 74 S N -4.185 111.502 115.700 -0.021 0.000 6.462 74 S HA 0.186 4.766 4.470 -0.023 -0.124 0.096 74 S C -1.903 172.676 174.600 -0.035 0.000 1.299 74 S CA 0.331 58.516 58.200 -0.025 0.000 1.233 74 S CB 1.466 64.651 63.200 -0.025 0.000 1.853 74 S HN 0.018 8.314 8.310 -0.023 0.000 0.591 75 S N -2.772 112.903 115.700 -0.041 0.000 2.655 75 S HA 0.014 4.451 4.470 -0.054 0.000 0.273 75 S C -2.155 172.412 174.600 -0.055 0.000 1.177 75 S CA -0.705 57.462 58.200 -0.055 0.000 0.918 75 S CB 0.762 63.919 63.200 -0.072 0.000 1.217 75 S HN -0.558 7.730 8.310 -0.037 0.000 0.492 76 Q N 0.133 119.891 119.800 -0.069 0.000 2.303 76 Q HA 0.421 4.733 4.340 -0.047 0.000 0.257 76 Q C -1.424 174.534 176.000 -0.070 0.000 0.941 76 Q CA -3.191 52.576 55.803 -0.060 0.000 0.931 76 Q CB 1.515 30.219 28.738 -0.056 0.000 1.215 76 Q HN 0.340 8.557 8.270 -0.088 0.000 0.437 77 P HA 0.270 4.653 4.420 -0.062 0.000 0.230 77 P C -1.551 175.714 177.300 -0.059 0.000 1.791 77 P CA 0.172 63.238 63.100 -0.057 0.000 1.020 77 P CB -1.089 30.584 31.700 -0.045 0.000 1.977 78 R N 0.744 121.202 120.500 -0.069 0.000 2.302 78 R HA 0.077 4.384 4.340 -0.055 0.000 0.187 78 R C 0.385 176.644 176.300 -0.069 0.000 0.904 78 R CA 0.039 56.101 56.100 -0.063 0.000 1.105 78 R CB 2.132 32.397 30.300 -0.058 0.000 1.239 78 R HN 0.019 8.183 8.270 -0.083 0.056 0.620 79 G N -1.970 106.772 108.800 -0.097 0.000 2.792 79 G HA2 0.067 3.977 3.960 -0.083 0.000 0.201 79 G HA3 0.067 3.970 3.960 -0.095 0.000 0.201 79 G C -1.572 173.226 174.900 -0.170 0.000 1.570 79 G CA 0.328 45.364 45.100 -0.107 0.000 0.671 79 G HN 0.090 8.311 8.290 -0.115 0.000 1.060 80 D N 2.223 122.469 120.400 -0.256 0.000 2.506 80 D HA -0.059 4.234 4.640 -0.579 0.000 0.234 80 D C -0.365 175.769 176.300 -0.277 0.000 1.143 80 D CA -1.022 52.719 54.000 -0.432 0.000 0.871 80 D CB 1.177 41.661 40.800 -0.527 0.000 1.190 80 D HN -0.371 7.860 8.370 -0.232 0.000 0.459 81 P HA 0.213 4.579 4.420 -0.091 0.000 0.249 81 P C -1.610 175.653 177.300 -0.061 0.000 1.544 81 P CA -0.236 62.799 63.100 -0.107 0.000 0.932 81 P CB -0.678 30.992 31.700 -0.049 0.000 1.524 82 T N -1.593 112.910 114.554 -0.084 0.000 2.765 82 T HA 0.223 4.562 4.350 -0.019 0.000 0.251 82 T C 0.166 174.836 174.700 -0.051 0.000 1.027 82 T CA -2.394 59.681 62.100 -0.042 0.000 1.030 82 T CB 2.678 71.532 68.868 -0.024 0.000 1.935 82 T HN -0.501 7.924 8.240 -0.143 -0.271 0.563 83 G N -1.699 107.075 108.800 -0.043 0.000 3.626 83 G HA2 -0.135 3.912 3.960 -0.042 0.000 0.241 83 G HA3 -0.135 3.800 3.960 -0.042 0.000 0.241 83 G C -2.586 172.298 174.900 -0.026 0.000 1.824 83 G CA 0.125 45.202 45.100 -0.039 0.000 1.511 83 G HN 0.038 8.305 8.290 -0.038 0.000 0.600 84 P HA 0.313 4.725 4.420 -0.014 0.000 0.215 84 P C -1.866 175.428 177.300 -0.010 0.000 1.872 84 P CA -0.660 62.431 63.100 -0.015 0.000 0.996 84 P CB -1.469 30.222 31.700 -0.015 0.000 1.772 85 K N 0.009 120.403 120.400 -0.010 0.000 3.035 85 K HA -0.019 4.302 4.320 0.001 0.000 0.186 85 K C -1.439 175.161 176.600 -0.001 0.000 1.903 85 K CA 0.385 56.670 56.287 -0.003 0.000 1.445 85 K CB 1.229 33.727 32.500 -0.003 0.000 2.187 85 K HN -0.285 7.867 8.250 -0.014 0.089 0.619 86 E N 0.000 120.195 120.200 -0.008 0.000 2.725 86 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 86 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 86 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 86 E HN 0.000 8.433 8.360 -0.014 -0.082 0.440