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 1tac_1_A DATA FIRST_RESID 1 DATA SEQUENCE LDPVDPNIEP WNHPGSQPKT ASNRAHAKKS AYHSQVAFIT 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 L HA 0.000 4.313 4.340 -0.045 0.000 0.249 1 L C 0.000 176.851 176.870 -0.031 0.000 1.165 1 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 1 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 2 D N -0.610 119.774 120.400 -0.027 0.000 2.735 2 D HA -0.271 4.591 4.640 0.015 -0.213 0.235 2 D C -1.132 175.171 176.300 0.006 0.000 1.175 2 D CA 0.938 54.936 54.000 -0.003 0.000 0.683 2 D CB 0.014 40.807 40.800 -0.012 0.000 1.008 2 D HN 0.088 8.434 8.370 -0.039 0.000 0.416 3 P HA -0.103 4.322 4.420 0.008 0.000 0.199 3 P C 0.201 177.512 177.300 0.019 0.000 1.201 3 P CA 1.094 64.202 63.100 0.014 0.000 0.880 3 P CB 0.881 32.590 31.700 0.016 0.000 0.714 4 V N -1.042 118.888 119.914 0.027 0.000 2.255 4 V HA -0.283 3.848 4.120 0.019 0.000 0.243 4 V C 0.338 176.447 176.094 0.025 0.000 1.038 4 V CA 2.422 64.738 62.300 0.025 0.000 1.008 4 V CB 0.266 32.110 31.823 0.034 0.000 0.645 4 V HN 0.170 8.380 8.190 0.033 0.000 0.449 5 D N -6.472 113.951 120.400 0.039 0.000 2.617 5 D HA 0.231 4.887 4.640 0.028 0.000 0.124 5 D C -2.495 173.855 176.300 0.084 0.000 1.490 5 D CA 0.790 54.813 54.000 0.039 0.000 1.487 5 D CB 0.376 41.181 40.800 0.009 0.000 1.992 5 D HN -0.402 7.999 8.370 0.052 0.000 0.237 6 P HA 0.302 4.980 4.420 0.229 -0.121 0.325 6 P C -0.989 176.394 177.300 0.138 0.000 1.298 6 P CA -1.300 61.931 63.100 0.218 0.000 0.771 6 P CB 2.426 34.366 31.700 0.400 0.000 1.389 7 N N -1.820 116.956 118.700 0.127 0.000 2.109 7 N HA -0.106 4.657 4.740 0.039 0.000 0.188 7 N C 0.731 176.291 175.510 0.083 0.000 1.034 7 N CA 2.967 56.057 53.050 0.066 0.000 0.846 7 N CB 0.719 39.225 38.487 0.032 0.000 1.010 7 N HN -0.227 8.180 8.380 0.166 0.073 0.425 8 I N -8.647 111.993 120.570 0.117 0.000 4.160 8 I HA 0.214 4.437 4.170 0.088 0.000 0.325 8 I C -1.718 174.496 176.117 0.161 0.000 1.455 8 I CA -1.864 59.502 61.300 0.109 0.000 1.142 8 I CB 0.527 38.574 38.000 0.080 0.000 1.262 8 I HN -0.639 7.660 8.210 0.147 0.000 0.483 9 E N -0.373 119.974 120.200 0.245 0.000 2.246 9 E HA -0.197 4.462 4.350 0.516 0.000 0.211 9 E C -1.691 175.135 176.600 0.377 0.000 1.278 9 E CA 0.459 57.076 56.400 0.363 0.000 0.694 9 E CB -1.207 28.628 29.700 0.226 0.000 1.166 9 E HN 0.310 8.821 8.360 0.252 0.000 0.370 10 P HA 0.138 4.643 4.420 0.142 0.000 0.236 10 P C -1.398 175.930 177.300 0.046 0.000 1.709 10 P CA -0.440 62.743 63.100 0.138 0.000 0.942 10 P CB -0.706 31.013 31.700 0.032 0.000 1.615 11 W N 0.334 121.724 121.300 0.150 0.000 2.220 11 W HA 0.101 4.819 4.660 0.095 0.000 0.380 11 W C -2.124 174.424 176.519 0.048 0.000 0.682 11 W CA -1.025 56.416 57.345 0.160 0.000 2.400 11 W CB -0.781 28.859 29.460 0.299 0.000 1.825 11 W HN -0.822 7.639 8.180 0.640 0.103 0.687 12 N N -2.152 116.638 118.700 0.149 0.000 2.519 12 N HA 0.414 5.343 4.740 -0.063 -0.227 0.286 12 N C -1.280 174.357 175.510 0.211 0.000 1.079 12 N CA -1.174 51.912 53.050 0.061 0.000 0.878 12 N CB 2.941 41.458 38.487 0.050 0.000 1.375 12 N HN -0.778 7.627 8.380 0.169 0.077 0.514 13 H N 2.887 121.967 119.070 0.016 0.000 2.502 13 H HA 0.315 4.879 4.556 0.013 0.000 0.338 13 H C -1.267 174.064 175.328 0.005 0.000 1.155 13 H CA -2.327 53.729 56.048 0.014 0.000 1.237 13 H CB 3.058 32.833 29.762 0.023 0.000 1.534 13 H HN 0.143 8.367 8.280 0.095 0.113 0.523 14 P HA 0.006 4.454 4.420 0.047 0.000 0.236 14 P C -0.447 176.881 177.300 0.046 0.000 1.177 14 P CA 0.312 63.442 63.100 0.049 0.000 0.773 14 P CB 0.695 32.404 31.700 0.014 0.000 0.878 15 G N -2.671 106.170 108.800 0.068 0.000 2.168 15 G HA2 -0.277 3.729 3.960 0.076 0.000 0.257 15 G HA3 -0.277 3.713 3.960 0.050 0.000 0.257 15 G C -0.561 174.353 174.900 0.024 0.000 0.997 15 G CA 0.589 45.722 45.100 0.055 0.000 0.708 15 G HN 0.257 8.546 8.290 0.102 0.061 0.520 16 S N -3.912 111.791 115.700 0.006 0.000 2.911 16 S HA 0.207 4.676 4.470 -0.002 0.000 0.261 16 S C -0.564 174.023 174.600 -0.022 0.000 1.021 16 S CA -0.017 58.180 58.200 -0.005 0.000 1.222 16 S CB 0.908 64.107 63.200 -0.001 0.000 1.171 16 S HN -0.290 7.969 8.310 0.001 0.052 0.669 17 Q N 0.691 120.465 119.800 -0.043 0.000 2.379 17 Q HA 0.248 4.562 4.340 -0.044 0.000 0.184 17 Q C -1.743 174.200 176.000 -0.095 0.000 0.663 17 Q CA 3.279 59.044 55.803 -0.063 0.000 0.870 17 Q CB -0.298 28.398 28.738 -0.069 0.000 1.238 17 Q HN -0.180 8.063 8.270 -0.046 0.000 0.475 18 P HA -0.144 4.180 4.420 -0.161 0.000 0.222 18 P C 0.489 177.750 177.300 -0.065 0.000 1.153 18 P CA 2.563 65.532 63.100 -0.218 0.000 0.798 18 P CB -0.157 31.124 31.700 -0.699 0.000 0.796 19 K N -3.560 116.827 120.400 -0.021 0.000 2.128 19 K HA -0.040 4.306 4.320 0.043 0.000 0.202 19 K C 1.249 177.848 176.600 -0.001 0.000 1.050 19 K CA 2.244 58.545 56.287 0.024 0.000 0.966 19 K CB -1.499 31.032 32.500 0.051 0.000 0.759 19 K HN 0.075 8.280 8.250 -0.040 0.021 0.454 20 T N -2.012 112.534 114.554 -0.013 0.000 2.812 20 T HA -0.189 4.154 4.350 -0.013 0.000 0.264 20 T C 0.038 174.717 174.700 -0.034 0.000 1.042 20 T CA 1.711 63.799 62.100 -0.019 0.000 1.140 20 T CB 0.090 68.947 68.868 -0.019 0.000 0.870 20 T HN -0.407 7.822 8.240 -0.017 0.000 0.445 21 A N -1.704 121.088 122.820 -0.047 0.000 3.408 21 A HA -0.322 4.052 4.320 -0.074 -0.098 0.269 21 A C 0.449 177.980 177.584 -0.089 0.000 1.124 21 A CA 1.579 53.574 52.037 -0.070 0.000 0.999 21 A CB -2.610 16.352 19.000 -0.064 0.000 1.067 21 A HN 0.046 8.035 8.150 -0.046 0.133 0.815 22 S N -2.797 112.866 115.700 -0.063 0.000 2.428 22 S HA -0.273 4.154 4.470 -0.072 0.000 0.230 22 S C 1.318 175.882 174.600 -0.060 0.000 1.014 22 S CA 1.949 60.113 58.200 -0.061 0.000 0.957 22 S CB -0.093 63.085 63.200 -0.037 0.000 0.784 22 S HN 0.262 8.448 8.310 -0.047 0.096 0.499 23 N N -1.481 117.192 118.700 -0.046 0.000 2.409 23 N HA -0.160 4.573 4.740 -0.013 0.000 0.179 23 N C 0.225 175.733 175.510 -0.005 0.000 1.032 23 N CA 1.161 54.200 53.050 -0.020 0.000 0.898 23 N CB 0.193 38.674 38.487 -0.009 0.000 0.971 23 N HN 0.409 8.739 8.380 -0.044 0.023 0.441 24 R N -3.475 116.983 120.500 -0.070 0.000 4.770 24 R HA 0.065 4.465 4.340 0.099 0.000 0.106 24 R C -0.967 174.802 176.300 -0.884 0.000 0.672 24 R CA 0.086 56.123 56.100 -0.104 0.000 1.062 24 R CB 0.111 30.576 30.300 0.275 0.000 1.509 24 R HN -0.847 7.222 8.270 -0.101 0.140 0.407 25 A N 0.664 123.255 122.820 -0.382 0.000 2.800 25 A HA -0.299 3.940 4.320 -0.135 0.000 0.292 25 A C -1.879 175.537 177.584 -0.280 0.000 1.474 25 A CA 1.080 52.932 52.037 -0.308 0.000 0.744 25 A CB -1.710 17.108 19.000 -0.304 0.000 1.044 25 A HN 0.327 8.390 8.150 -0.145 0.000 0.489 26 H N -9.482 109.590 119.070 0.002 0.000 1.829 26 H HA -0.037 4.528 4.556 0.015 0.000 0.124 26 H C 0.029 175.372 175.328 0.024 0.000 1.194 26 H CA 0.190 56.245 56.048 0.011 0.000 0.992 26 H CB -0.788 28.975 29.762 0.001 0.000 0.533 26 H HN -0.282 8.158 8.280 0.267 0.000 0.242 27 A N 1.156 124.104 122.820 0.214 0.000 2.119 27 A HA -0.074 4.255 4.320 0.015 0.000 0.217 27 A C 0.842 178.503 177.584 0.127 0.000 1.153 27 A CA 1.817 53.889 52.037 0.059 0.000 0.692 27 A CB -0.225 18.744 19.000 -0.051 0.000 0.799 27 A HN 0.051 8.401 8.150 0.333 0.000 0.458 28 K N -2.314 118.175 120.400 0.149 0.000 1.973 28 K HA -0.217 4.154 4.320 0.084 0.000 0.212 28 K C 0.954 177.668 176.600 0.191 0.000 1.047 28 K CA 2.613 58.966 56.287 0.111 0.000 0.937 28 K CB -0.031 32.489 32.500 0.033 0.000 0.721 28 K HN 0.082 8.406 8.250 0.191 0.040 0.440 29 K N -3.754 116.737 120.400 0.152 0.000 2.228 29 K HA -0.099 4.223 4.320 0.004 0.000 0.202 29 K C 0.739 177.544 176.600 0.341 0.000 1.051 29 K CA 1.226 57.584 56.287 0.118 0.000 0.960 29 K CB -0.309 32.214 32.500 0.040 0.000 0.743 29 K HN -0.397 7.924 8.250 0.117 0.000 0.458 30 S N 0.431 116.335 115.700 0.340 0.000 3.297 30 S HA -0.384 4.243 4.470 0.146 -0.070 0.393 30 S C -0.355 174.464 174.600 0.366 0.000 0.972 30 S CA 1.095 59.460 58.200 0.275 0.000 1.182 30 S CB -1.073 62.167 63.200 0.067 0.000 0.888 30 S HN -0.143 8.285 8.310 0.239 0.025 0.465 31 A N -2.848 120.124 122.820 0.253 0.000 2.511 31 A HA -0.278 4.061 4.320 0.033 0.000 0.297 31 A C -1.067 176.673 177.584 0.260 0.000 1.476 31 A CA 1.729 53.854 52.037 0.148 0.000 0.757 31 A CB -1.842 17.215 19.000 0.094 0.000 1.072 31 A HN 0.371 8.587 8.150 0.177 0.040 0.413 32 Y N -5.361 114.938 120.300 -0.001 0.000 2.811 32 Y HA 0.203 4.849 4.550 0.159 0.000 0.245 32 Y C -1.614 174.412 175.900 0.210 0.000 1.041 32 Y CA -2.714 55.455 58.100 0.115 0.000 1.110 32 Y CB 0.140 38.674 38.460 0.124 0.000 1.212 32 Y HN -0.488 7.885 8.280 0.155 0.000 0.635 33 H N -3.050 115.889 119.070 -0.218 0.000 2.971 33 H HA -0.377 4.085 4.556 -0.157 0.000 0.281 33 H C 0.307 175.358 175.328 -0.461 0.000 1.131 33 H CA 1.225 57.132 56.048 -0.235 0.000 1.166 33 H CB -1.723 27.983 29.762 -0.093 0.000 1.311 33 H HN 0.227 8.244 8.280 -0.439 0.000 0.349 34 S N -1.912 113.188 115.700 -0.999 0.000 4.059 34 S HA -0.440 3.036 4.470 -1.657 0.000 0.624 34 S C -0.874 173.369 174.600 -0.595 0.000 2.019 34 S CA 2.169 59.740 58.200 -1.048 0.000 4.197 34 S CB -0.097 62.883 63.200 -0.367 0.000 0.215 34 S HN -0.321 7.129 8.310 -1.332 0.060 0.609 35 Q N -2.030 117.532 119.800 -0.396 0.000 2.325 35 Q HA -0.323 3.245 4.340 -1.286 0.000 0.153 35 Q C -0.560 175.218 176.000 -0.370 0.000 0.593 35 Q CA 1.427 56.907 55.803 -0.538 0.000 1.337 35 Q CB -0.053 28.662 28.738 -0.039 0.000 1.265 35 Q HN 0.516 8.551 8.270 -0.392 0.000 0.987 36 V N -9.315 110.599 119.914 -0.000 0.000 1.992 36 V HA -0.398 3.859 4.120 0.228 0.000 0.260 36 V C -0.203 176.011 176.094 0.199 0.000 1.190 36 V CA 1.342 63.697 62.300 0.091 0.000 2.809 36 V CB -0.588 31.122 31.823 -0.189 0.000 1.189 36 V HN -0.535 7.594 8.190 0.083 0.111 0.272 37 A N 1.695 124.560 122.820 0.076 0.000 2.915 37 A HA 0.085 4.352 4.320 -0.089 0.000 0.292 37 A C -0.700 176.948 177.584 0.107 0.000 1.632 37 A CA -0.893 51.149 52.037 0.009 0.000 1.337 37 A CB -1.097 17.896 19.000 -0.012 0.000 1.111 37 A HN 0.107 8.276 8.150 0.031 0.000 0.569 38 F N 0.369 120.432 119.950 0.187 0.000 2.537 38 F HA 0.129 4.932 4.527 0.460 0.000 0.232 38 F C 0.244 176.154 175.800 0.183 0.000 1.007 38 F CA -0.911 57.318 58.000 0.382 0.000 1.042 38 F CB 0.411 39.883 39.000 0.787 0.000 2.119 38 F HN -0.550 7.647 8.300 -0.171 0.000 0.625 39 I N -6.384 114.439 120.570 0.423 0.000 2.423 39 I HA -0.130 4.228 4.170 0.083 -0.138 0.254 39 I C -0.728 175.257 176.117 -0.219 0.000 1.151 39 I CA 2.441 63.812 61.300 0.118 0.000 1.421 39 I CB 0.024 38.177 38.000 0.255 0.000 1.079 39 I HN 0.185 8.983 8.210 0.980 0.000 0.431 40 T N -0.779 113.355 114.554 -0.699 0.000 2.893 40 T HA 0.099 4.124 4.350 -0.542 0.000 0.291 40 T C -0.597 173.550 174.700 -0.923 0.000 1.028 40 T CA -1.347 60.236 62.100 -0.862 0.000 0.995 40 T CB 3.113 71.123 68.868 -1.430 0.000 1.051 40 T HN -0.653 6.817 8.240 -1.238 0.028 0.470 41 K N 3.302 123.367 120.400 -0.557 0.000 2.149 41 K HA -0.148 3.972 4.320 -0.332 0.000 0.245 41 K C 1.395 177.847 176.600 -0.248 0.000 1.024 41 K CA 1.067 57.147 56.287 -0.345 0.000 0.899 41 K CB 0.305 32.685 32.500 -0.199 0.000 1.038 41 K HN 0.359 8.334 8.250 -0.459 0.000 0.496 42 G N -3.538 105.210 108.800 -0.087 0.000 2.268 42 G HA2 -0.349 3.642 3.960 0.052 0.000 0.240 42 G HA3 -0.349 3.706 3.960 0.158 0.000 0.240 42 G C -0.167 174.851 174.900 0.198 0.000 1.010 42 G CA 0.647 45.793 45.100 0.076 0.000 0.618 42 G HN 0.257 8.488 8.290 -0.099 0.000 0.516 43 L N -1.133 120.186 121.223 0.160 0.000 3.512 43 L HA -0.408 4.417 4.340 0.508 -0.180 0.446 43 L C 0.383 177.765 176.870 0.853 0.000 1.290 43 L CA 0.636 55.798 54.840 0.537 0.000 0.871 43 L CB -2.549 39.855 42.059 0.575 0.000 1.767 43 L HN -0.386 7.665 8.230 -0.127 0.103 0.855 44 G N -5.448 103.979 108.800 1.045 0.000 2.175 44 G HA2 -0.429 4.074 3.960 0.905 0.000 0.265 44 G HA3 -0.429 4.147 3.960 0.584 -0.266 0.265 44 G C 1.351 176.480 174.900 0.382 0.000 0.979 44 G CA 1.263 46.838 45.100 0.791 0.000 0.663 44 G HN 0.330 9.204 8.290 0.974 0.000 0.533 45 I N -3.994 116.829 120.570 0.422 0.000 2.091 45 I HA -0.230 4.134 4.170 0.322 0.000 0.239 45 I C 0.307 176.503 176.117 0.132 0.000 1.061 45 I CA 2.094 63.564 61.300 0.284 0.000 1.317 45 I CB 0.280 38.432 38.000 0.254 0.000 1.031 45 I HN -0.809 7.519 8.210 0.508 0.186 0.401 46 S N -1.910 113.841 115.700 0.086 0.000 2.906 46 S HA 0.016 4.399 4.470 -0.145 0.000 0.195 46 S C -0.213 174.352 174.600 -0.059 0.000 0.778 46 S CA -0.267 57.903 58.200 -0.049 0.000 0.980 46 S CB -0.144 63.067 63.200 0.018 0.000 1.469 46 S HN -0.163 8.271 8.310 0.206 0.000 0.550 47 Y N -0.111 120.234 120.300 0.075 0.000 2.475 47 Y HA 0.213 4.786 4.550 0.039 0.000 0.289 47 Y C -0.281 175.650 175.900 0.052 0.000 1.121 47 Y CA 0.459 58.592 58.100 0.054 0.000 1.257 47 Y CB -0.087 38.402 38.460 0.048 0.000 1.026 47 Y HN -0.132 8.052 8.280 -0.160 0.000 0.555 48 G N -1.405 107.025 108.800 -0.618 0.000 2.720 48 G HA2 -0.182 3.639 3.960 -0.232 0.000 0.207 48 G HA3 -0.182 3.768 3.960 -0.017 0.000 0.207 48 G C -1.536 173.167 174.900 -0.327 0.000 1.068 48 G CA -0.549 44.389 45.100 -0.272 0.000 1.077 48 G HN -0.283 7.271 8.290 -1.170 0.034 0.597 49 R N -0.870 119.272 120.500 -0.597 0.000 2.774 49 R HA -0.066 4.420 4.340 0.242 0.000 0.269 49 R C 0.580 176.883 176.300 0.005 0.000 1.068 49 R CA 0.330 56.339 56.100 -0.152 0.000 1.180 49 R CB 0.770 30.957 30.300 -0.189 0.000 1.077 49 R HN -0.295 7.562 8.270 -0.688 0.000 0.513 50 K N 0.823 121.271 120.400 0.081 0.000 2.477 50 K HA 0.158 4.482 4.320 0.006 0.000 0.208 50 K C 0.193 176.785 176.600 -0.014 0.000 1.117 50 K CA -0.492 55.812 56.287 0.030 0.000 1.039 50 K CB 0.922 33.460 32.500 0.064 0.000 0.937 50 K HN 0.565 8.910 8.250 0.158 0.000 0.570 51 K N -3.607 116.771 120.400 -0.037 0.000 5.503 51 K HA -0.426 3.825 4.320 -0.116 0.000 0.447 51 K C 0.870 177.400 176.600 -0.116 0.000 0.396 51 K CA 3.144 59.377 56.287 -0.090 0.000 1.904 51 K CB -1.743 30.711 32.500 -0.076 0.000 0.786 51 K HN 0.501 8.742 8.250 -0.014 0.000 0.639 52 R N 0.201 120.652 120.500 -0.082 0.000 2.325 52 R HA 0.035 4.299 4.340 -0.128 0.000 0.214 52 R C 1.342 177.585 176.300 -0.096 0.000 0.961 52 R CA -0.271 55.771 56.100 -0.097 0.000 1.086 52 R CB -1.091 29.172 30.300 -0.063 0.000 1.037 52 R HN 0.240 8.383 8.270 -0.053 0.095 0.493 53 R N -2.390 118.062 120.500 -0.080 0.000 2.241 53 R HA -0.262 4.080 4.340 0.003 0.000 0.224 53 R C 0.688 176.907 176.300 -0.135 0.000 1.101 53 R CA 2.034 58.112 56.100 -0.037 0.000 0.995 53 R CB -1.612 28.733 30.300 0.074 0.000 0.870 53 R HN -0.027 8.095 8.270 -0.074 0.103 0.463 54 Q N -1.588 118.043 119.800 -0.281 0.000 2.137 54 Q HA -0.059 3.999 4.340 -0.471 0.000 0.198 54 Q C 0.225 176.070 176.000 -0.259 0.000 0.960 54 Q CA 0.759 56.312 55.803 -0.417 0.000 0.847 54 Q CB 0.531 28.893 28.738 -0.625 0.000 0.915 54 Q HN -0.622 7.425 8.270 -0.284 0.053 0.448 55 R N -3.346 117.040 120.500 -0.190 0.000 3.758 55 R HA -0.297 3.980 4.340 -0.105 0.000 0.299 55 R C -1.051 175.174 176.300 -0.126 0.000 1.182 55 R CA 1.178 57.203 56.100 -0.125 0.000 0.809 55 R CB -1.030 29.218 30.300 -0.086 0.000 1.249 55 R HN -0.457 7.610 8.270 -0.191 0.089 0.497 56 R N -7.254 113.140 120.500 -0.176 0.000 2.430 56 R HA 0.227 4.511 4.340 -0.092 0.000 0.325 56 R C -0.578 175.611 176.300 -0.185 0.000 1.048 56 R CA -0.756 55.258 56.100 -0.142 0.000 1.183 56 R CB 0.363 30.592 30.300 -0.118 0.000 1.406 56 R HN -0.183 7.908 8.270 -0.235 0.038 0.694 57 R N 1.798 122.185 120.500 -0.188 0.000 2.083 57 R HA -0.227 3.951 4.340 -0.270 0.000 0.237 57 R C -0.986 175.253 176.300 -0.102 0.000 1.137 57 R CA 3.264 59.253 56.100 -0.185 0.000 0.951 57 R CB -1.486 28.727 30.300 -0.145 0.000 0.851 57 R HN 0.280 8.449 8.270 -0.168 0.000 0.434 58 P HA 0.080 4.490 4.420 -0.017 0.000 0.255 58 P C -1.277 176.024 177.300 0.002 0.000 1.301 58 P CA -0.620 62.465 63.100 -0.025 0.000 0.817 58 P CB -0.236 31.449 31.700 -0.026 0.000 1.259 59 S N 0.651 116.358 115.700 0.011 0.000 2.478 59 S HA 0.206 4.699 4.470 0.039 0.000 0.312 59 S C -1.222 173.471 174.600 0.156 0.000 1.094 59 S CA -0.214 58.017 58.200 0.053 0.000 1.081 59 S CB 1.923 65.140 63.200 0.028 0.000 1.007 59 S HN -0.291 7.791 8.310 -0.024 0.214 0.475 60 Q N 3.357 123.222 119.800 0.109 0.000 2.013 60 Q HA 0.123 4.510 4.340 0.079 0.000 0.158 60 Q C 0.012 175.998 176.000 -0.024 0.000 0.517 60 Q CA -0.155 55.682 55.803 0.056 0.000 0.753 60 Q CB 1.943 30.708 28.738 0.046 0.000 1.005 60 Q HN 0.326 8.633 8.270 0.062 0.000 0.393 61 G N -1.046 107.743 108.800 -0.018 0.000 2.467 61 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.242 61 G HA3 -0.235 3.717 3.960 -0.012 0.000 0.242 61 G C 0.073 174.953 174.900 -0.034 0.000 1.127 61 G CA -0.192 44.897 45.100 -0.017 0.000 0.924 61 G HN -0.276 8.010 8.290 -0.005 0.000 0.499 62 G N -0.873 107.907 108.800 -0.034 0.000 2.258 62 G HA2 -0.489 3.585 3.960 -0.024 0.000 0.274 62 G HA3 -0.489 3.459 3.960 -0.020 0.000 0.274 62 G C 0.131 174.994 174.900 -0.062 0.000 1.021 62 G CA 0.753 45.833 45.100 -0.032 0.000 0.798 62 G HN 0.200 8.475 8.290 -0.025 0.000 0.507 63 Q N -0.918 118.802 119.800 -0.132 0.000 2.137 63 Q HA -0.210 4.042 4.340 -0.147 0.000 0.198 63 Q C -0.091 175.786 176.000 -0.206 0.000 0.960 63 Q CA 1.718 57.380 55.803 -0.234 0.000 0.847 63 Q CB 1.020 29.436 28.738 -0.536 0.000 0.915 63 Q HN -0.125 8.106 8.270 -0.133 -0.041 0.448 64 T N -3.448 111.009 114.554 -0.161 0.000 3.803 64 T HA -0.394 4.101 4.350 -0.017 -0.156 0.386 64 T C -0.845 173.792 174.700 -0.104 0.000 0.761 64 T CA 1.346 63.410 62.100 -0.060 0.000 2.046 64 T CB -1.958 66.925 68.868 0.025 0.000 1.764 64 T HN 0.062 8.211 8.240 -0.152 0.000 0.798 65 H N 0.602 119.654 119.070 -0.028 0.000 2.307 65 H HA -0.074 4.670 4.556 -0.012 -0.195 0.349 65 H C 0.338 175.599 175.328 -0.111 0.000 1.754 65 H CA 0.847 56.876 56.048 -0.032 0.000 1.431 65 H CB 1.578 31.354 29.762 0.023 0.000 1.666 65 H HN 0.122 8.387 8.280 -0.026 0.000 0.582 66 Q N -3.051 116.839 119.800 0.150 0.000 2.534 66 Q HA 0.004 4.359 4.340 0.025 0.000 0.207 66 Q C -0.171 175.895 176.000 0.110 0.000 0.735 66 Q CA 1.872 57.706 55.803 0.052 0.000 0.904 66 Q CB 0.269 28.969 28.738 -0.062 0.000 1.294 66 Q HN 0.332 8.805 8.270 0.339 0.000 0.553 67 D N 0.769 121.291 120.400 0.204 0.000 2.183 67 D HA 0.150 4.835 4.640 0.075 0.000 0.205 67 D C -0.311 175.974 176.300 -0.025 0.000 0.962 67 D CA 2.077 56.141 54.000 0.108 0.000 0.849 67 D CB -1.199 39.738 40.800 0.228 0.000 0.978 67 D HN 0.305 8.918 8.370 0.406 0.000 0.488 68 P HA -0.078 4.229 4.420 -0.188 0.000 0.221 68 P C -0.645 176.608 177.300 -0.078 0.000 1.155 68 P CA 1.932 64.919 63.100 -0.189 0.000 0.812 68 P CB 0.133 31.581 31.700 -0.420 0.000 0.801 69 I N -7.797 112.772 120.570 -0.001 0.000 3.083 69 I HA 0.476 4.650 4.170 0.006 0.000 0.336 69 I C -2.547 173.593 176.117 0.039 0.000 1.497 69 I CA -4.085 57.233 61.300 0.029 0.000 0.936 69 I CB -0.611 37.433 38.000 0.073 0.000 1.671 69 I HN -0.475 7.754 8.210 0.032 0.000 0.535 70 P HA -0.095 4.350 4.420 0.043 0.000 0.230 70 P C 0.390 177.704 177.300 0.024 0.000 1.158 70 P CA 1.620 64.740 63.100 0.032 0.000 0.769 70 P CB -0.196 31.521 31.700 0.028 0.000 0.807 71 K N -4.717 115.693 120.400 0.017 0.000 2.097 71 K HA -0.175 4.151 4.320 0.011 0.000 0.205 71 K C -0.103 176.507 176.600 0.016 0.000 1.050 71 K CA 1.300 57.595 56.287 0.012 0.000 0.938 71 K CB -0.108 32.396 32.500 0.006 0.000 0.718 71 K HN 0.424 8.621 8.250 0.014 0.061 0.442 72 Q N -4.493 115.319 119.800 0.021 0.000 2.633 72 Q HA 0.271 4.623 4.340 0.021 0.000 0.289 72 Q C -2.608 173.409 176.000 0.028 0.000 0.940 72 Q CA -2.340 53.476 55.803 0.022 0.000 0.785 72 Q CB 0.456 29.204 28.738 0.016 0.000 1.467 72 Q HN -0.768 7.516 8.270 0.024 0.000 0.401 73 P HA -0.149 4.393 4.420 0.035 -0.101 0.214 73 P C -0.353 176.962 177.300 0.025 0.000 1.162 73 P CA 0.447 63.564 63.100 0.029 0.000 0.879 73 P CB 0.593 32.307 31.700 0.024 0.000 0.786 74 S N -2.709 113.002 115.700 0.020 0.000 3.549 74 S HA -0.314 4.164 4.470 0.014 0.000 0.366 74 S C -0.940 173.669 174.600 0.015 0.000 1.012 74 S CA 0.621 58.832 58.200 0.017 0.000 1.141 74 S CB -0.591 62.622 63.200 0.022 0.000 0.910 74 S HN -0.004 8.316 8.310 0.018 0.000 0.471 75 S N -4.927 110.779 115.700 0.010 0.000 1.409 75 S HA -0.155 4.317 4.470 0.003 0.000 0.128 75 S C -0.362 174.240 174.600 0.002 0.000 0.536 75 S CA 1.315 59.517 58.200 0.003 0.000 1.628 75 S CB 0.195 63.391 63.200 -0.006 0.000 0.870 75 S HN 0.080 8.393 8.310 0.011 0.005 0.292 76 Q N 0.843 120.647 119.800 0.007 0.000 2.062 76 Q HA 0.201 4.697 4.340 0.007 -0.152 0.196 76 Q C -0.096 175.910 176.000 0.010 0.000 0.967 76 Q CA 3.921 59.730 55.803 0.010 0.000 0.832 76 Q CB -1.021 27.728 28.738 0.018 0.000 0.899 76 Q HN 0.309 8.585 8.270 0.010 0.000 0.442 77 P HA -0.049 4.454 4.420 0.009 -0.078 0.233 77 P C -0.651 176.653 177.300 0.007 0.000 1.167 77 P CA 1.596 64.701 63.100 0.009 0.000 0.770 77 P CB -0.180 31.526 31.700 0.010 0.000 0.837 78 R N -3.891 116.612 120.500 0.006 0.000 2.617 78 R HA 0.309 4.652 4.340 0.005 0.000 0.432 78 R C -1.077 175.225 176.300 0.004 0.000 1.018 78 R CA -1.107 54.996 56.100 0.005 0.000 1.077 78 R CB 0.014 30.317 30.300 0.005 0.000 1.394 78 R HN -0.288 7.831 8.270 0.007 0.155 0.608 79 G N 0.934 109.737 108.800 0.004 0.000 3.535 79 G HA2 0.061 4.023 3.960 0.002 0.000 0.169 79 G HA3 0.061 4.097 3.960 0.000 -0.076 0.169 79 G C -1.828 173.073 174.900 0.002 0.000 1.241 79 G CA 0.653 45.754 45.100 0.002 0.000 1.334 79 G HN -0.773 7.520 8.290 0.004 0.000 0.717 80 D N 2.535 122.935 120.400 0.000 0.000 2.350 80 D HA 0.234 4.875 4.640 0.003 0.000 0.249 80 D C -1.247 175.056 176.300 0.005 0.000 1.119 80 D CA -2.557 51.444 54.000 0.002 0.000 0.886 80 D CB 1.214 42.013 40.800 -0.001 0.000 1.195 80 D HN -0.297 8.071 8.370 -0.003 0.000 0.437 81 P HA 0.084 4.509 4.420 0.008 0.000 0.263 81 P C -0.768 176.538 177.300 0.010 0.000 1.601 81 P CA -0.211 62.893 63.100 0.007 0.000 1.161 81 P CB -0.189 31.515 31.700 0.006 0.000 1.730 82 T N -0.072 114.489 114.554 0.013 0.000 2.701 82 T HA -0.244 4.107 4.350 0.019 0.011 0.263 82 T C 0.365 175.074 174.700 0.015 0.000 1.040 82 T CA 1.432 63.543 62.100 0.018 0.000 1.147 82 T CB 0.529 69.412 68.868 0.026 0.000 0.865 82 T HN 0.004 8.237 8.240 0.012 0.015 0.426 83 G N 0.351 109.158 108.800 0.013 0.000 2.718 83 G HA2 0.081 4.046 3.960 0.007 0.000 0.123 83 G HA3 0.081 4.047 3.960 0.009 0.000 0.123 83 G C -2.628 172.277 174.900 0.008 0.000 1.042 83 G CA 0.582 45.687 45.100 0.009 0.000 1.397 83 G HN -0.195 8.103 8.290 0.014 0.000 0.611 84 P HA 0.301 4.725 4.420 0.006 0.000 0.274 84 P C -0.474 176.832 177.300 0.010 0.000 1.352 84 P CA 0.070 63.175 63.100 0.007 0.000 0.947 84 P CB -0.029 31.674 31.700 0.005 0.000 1.437 85 K N -1.161 119.247 120.400 0.013 0.000 2.444 85 K HA 0.068 4.398 4.320 0.015 0.000 0.193 85 K C -0.026 176.581 176.600 0.012 0.000 1.024 85 K CA -0.620 55.677 56.287 0.016 0.000 1.077 85 K CB -0.340 32.173 32.500 0.022 0.000 0.833 85 K HN 0.229 8.420 8.250 0.014 0.068 0.517 86 E N 0.000 120.206 120.200 0.010 0.000 2.725 86 E HA 0.000 4.355 4.350 0.008 0.000 0.291 86 E CA 0.000 56.405 56.400 0.008 0.000 0.976 86 E CB 0.000 29.704 29.700 0.007 0.000 0.812 86 E HN 0.000 8.292 8.360 0.010 0.074 0.440