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 2jug_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPLGSSAGAL LAHAASLGVR LWVEGERLRF QAPPGVMTPE LQSRLGGARH DATA SEQUENCE ELIALLRQLQ PSSQGGSLLA PVARNGRL 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 1 G C 0.000 174.904 174.900 0.006 0.000 0.000 1 G CA 0.000 45.103 45.100 0.005 0.000 0.000 2 P HA 0.216 4.643 4.420 0.011 0.000 0.271 2 P C -0.381 176.925 177.300 0.009 0.000 1.233 2 P CA -0.180 62.926 63.100 0.009 0.000 0.764 2 P CB 0.516 32.222 31.700 0.010 0.000 0.825 3 L N 2.105 123.334 121.223 0.010 0.000 2.071 3 L HA 0.137 4.481 4.340 0.007 0.000 0.201 3 L C 1.044 177.920 176.870 0.010 0.000 1.076 3 L CA 0.052 54.897 54.840 0.009 0.000 0.755 3 L CB 0.198 42.262 42.059 0.009 0.000 0.915 3 L HN 0.453 8.690 8.230 0.012 0.000 0.445 4 G N -3.361 105.448 108.800 0.014 0.000 2.612 4 G HA2 -0.176 3.799 3.960 0.024 0.000 0.686 4 G HA3 -0.176 3.792 3.960 0.013 0.000 0.686 4 G C 0.097 175.006 174.900 0.015 0.000 1.274 4 G CA -0.991 44.119 45.100 0.017 0.000 0.849 4 G HN -0.416 7.884 8.290 0.017 0.000 0.595 5 S N -1.368 114.343 115.700 0.019 0.000 1.703 5 S HA -0.344 4.129 4.470 0.004 0.000 0.232 5 S C -0.653 173.963 174.600 0.026 0.000 0.865 5 S CA 2.254 60.458 58.200 0.006 0.000 1.462 5 S CB -0.336 62.851 63.200 -0.021 0.000 1.879 5 S HN 0.256 8.582 8.310 0.028 0.000 0.532 6 S N 4.011 119.727 115.700 0.026 0.000 2.399 6 S HA 0.048 4.544 4.470 0.043 0.000 0.301 6 S C -0.910 173.718 174.600 0.048 0.000 1.093 6 S CA 0.062 58.284 58.200 0.036 0.000 1.077 6 S CB 0.037 63.251 63.200 0.022 0.000 0.980 6 S HN -0.070 8.145 8.310 0.018 0.106 0.494 7 A N 7.637 130.496 122.820 0.066 0.000 2.801 7 A HA 0.354 4.709 4.320 0.059 0.000 0.344 7 A C 0.177 177.798 177.584 0.061 0.000 1.322 7 A CA -0.812 51.266 52.037 0.067 0.000 0.913 7 A CB -0.082 18.968 19.000 0.083 0.000 1.140 7 A HN 0.536 8.733 8.150 0.079 0.000 0.487 8 G N 1.785 110.615 108.800 0.051 0.000 2.403 8 G HA2 -0.282 3.702 3.960 0.040 0.000 0.216 8 G HA3 -0.282 3.701 3.960 0.038 0.000 0.216 8 G C 0.210 175.147 174.900 0.061 0.000 1.154 8 G CA 1.541 46.668 45.100 0.046 0.000 0.784 8 G HN 0.486 8.803 8.290 0.045 0.000 0.538 9 A N 1.704 124.568 122.820 0.074 0.000 1.902 9 A HA -0.153 4.223 4.320 0.093 0.000 0.217 9 A C 1.567 179.278 177.584 0.212 0.000 1.181 9 A CA 2.360 54.460 52.037 0.105 0.000 0.623 9 A CB -0.409 18.633 19.000 0.071 0.000 0.818 9 A HN 0.066 8.253 8.150 0.062 0.000 0.443 10 L N -0.372 120.968 121.223 0.195 0.000 2.017 10 L HA -0.070 4.623 4.340 0.589 0.000 0.208 10 L C 1.723 178.611 176.870 0.029 0.000 1.073 10 L CA 2.374 57.361 54.840 0.244 0.000 0.745 10 L CB -0.470 41.670 42.059 0.134 0.000 0.894 10 L HN -0.144 8.163 8.230 0.129 0.000 0.432 11 L N -1.232 120.002 121.223 0.019 0.000 2.017 11 L HA -0.425 3.875 4.340 -0.067 0.000 0.208 11 L C 1.634 178.478 176.870 -0.043 0.000 1.073 11 L CA 3.022 57.844 54.840 -0.030 0.000 0.745 11 L CB -1.178 40.882 42.059 0.002 0.000 0.894 11 L HN -0.587 7.674 8.230 0.051 0.000 0.432 12 A N -1.657 121.172 122.820 0.015 0.000 1.865 12 A HA -0.412 3.915 4.320 0.011 0.000 0.217 12 A C 1.660 179.263 177.584 0.032 0.000 1.191 12 A CA 3.427 55.482 52.037 0.030 0.000 0.623 12 A CB -0.965 18.070 19.000 0.059 0.000 0.826 12 A HN 0.490 8.560 8.150 0.045 0.107 0.444 13 H N -1.766 117.314 119.070 0.017 0.000 2.423 13 H HA -0.226 4.341 4.556 0.019 0.000 0.297 13 H C 1.977 177.320 175.328 0.025 0.000 1.075 13 H CA 2.628 58.687 56.048 0.020 0.000 1.342 13 H CB -0.382 29.392 29.762 0.020 0.000 1.395 13 H HN -0.003 8.398 8.280 0.201 0.000 0.530 14 A N -0.923 121.505 122.820 -0.653 0.000 1.897 14 A HA -0.292 3.761 4.320 -0.445 0.000 0.215 14 A C 1.524 179.013 177.584 -0.159 0.000 1.181 14 A CA 2.914 54.679 52.037 -0.452 0.000 0.620 14 A CB -0.859 17.898 19.000 -0.405 0.000 0.821 14 A HN -0.133 7.617 8.150 -0.635 0.019 0.443 15 A N -1.476 121.277 122.820 -0.112 0.000 1.898 15 A HA -0.357 4.029 4.320 -0.042 -0.091 0.216 15 A C 1.913 179.486 177.584 -0.019 0.000 1.181 15 A CA 2.791 54.799 52.037 -0.048 0.000 0.620 15 A CB -0.703 18.275 19.000 -0.036 0.000 0.819 15 A HN 0.031 8.102 8.150 -0.132 0.000 0.442 16 S N -1.597 114.099 115.700 -0.007 0.000 2.356 16 S HA -0.253 4.227 4.470 0.015 0.000 0.223 16 S C 2.117 176.734 174.600 0.029 0.000 1.032 16 S CA 2.836 61.048 58.200 0.019 0.000 1.005 16 S CB -0.082 63.143 63.200 0.042 0.000 0.867 16 S HN -0.173 8.128 8.310 -0.016 0.000 0.449 17 L N -1.757 119.487 121.223 0.035 0.000 2.291 17 L HA -0.129 4.244 4.340 0.055 0.000 0.214 17 L C 0.638 177.537 176.870 0.049 0.000 1.120 17 L CA 1.055 55.927 54.840 0.053 0.000 0.799 17 L CB 0.626 42.734 42.059 0.081 0.000 0.925 17 L HN -0.348 7.895 8.230 0.022 0.000 0.446 18 G N -2.629 106.192 108.800 0.035 0.000 2.203 18 G HA2 -0.389 3.591 3.960 0.033 0.000 0.231 18 G HA3 -0.389 3.604 3.960 0.055 0.000 0.231 18 G C -0.631 174.322 174.900 0.088 0.000 1.058 18 G CA -0.198 44.931 45.100 0.050 0.000 0.781 18 G HN -0.619 7.546 8.290 0.014 0.133 0.496 19 V N 0.346 120.305 119.914 0.074 0.000 2.368 19 V HA 0.024 4.516 4.120 0.217 -0.242 0.266 19 V C -0.861 175.280 176.094 0.078 0.000 1.045 19 V CA -0.203 62.173 62.300 0.127 0.000 0.899 19 V CB 0.290 32.178 31.823 0.108 0.000 1.006 19 V HN -0.035 8.171 8.190 0.026 0.000 0.470 20 R N 7.551 128.137 120.500 0.144 0.000 2.621 20 R HA 0.351 4.727 4.340 0.060 0.000 0.292 20 R C -2.031 174.319 176.300 0.082 0.000 0.969 20 R CA -1.686 54.516 56.100 0.169 0.000 0.887 20 R CB 3.230 33.711 30.300 0.301 0.000 1.180 20 R HN 0.202 8.616 8.270 0.240 0.000 0.450 21 L N 2.078 123.281 121.223 -0.034 0.000 2.406 21 L HA 0.821 5.069 4.340 -0.501 -0.209 0.272 21 L C -0.675 176.227 176.870 0.055 0.000 0.980 21 L CA -0.637 54.034 54.840 -0.282 0.000 0.831 21 L CB 2.835 44.547 42.059 -0.580 0.000 1.253 21 L HN 0.247 8.482 8.230 0.008 0.000 0.406 22 W N 2.082 123.298 121.300 -0.139 0.000 2.998 22 W HA 0.434 5.040 4.660 -0.091 0.000 0.335 22 W C -2.327 174.157 176.519 -0.057 0.000 1.110 22 W CA -2.005 55.289 57.345 -0.085 0.000 1.230 22 W CB 2.106 31.531 29.460 -0.059 0.000 1.405 22 W HN 0.690 8.479 8.180 -0.650 0.000 0.493 23 V N 3.641 123.599 119.914 0.073 0.000 2.427 23 V HA -0.051 4.016 4.120 -0.087 0.000 0.268 23 V C -1.365 174.781 176.094 0.088 0.000 1.046 23 V CA -0.381 61.922 62.300 0.006 0.000 0.970 23 V CB 1.003 32.831 31.823 0.007 0.000 1.001 23 V HN 0.449 8.716 8.190 0.127 0.000 0.476 24 E N 9.930 130.156 120.200 0.043 0.000 2.101 24 E HA 0.249 4.690 4.350 0.152 0.000 0.260 24 E C -0.043 176.586 176.600 0.048 0.000 0.897 24 E CA -2.205 54.258 56.400 0.104 0.000 0.744 24 E CB 0.495 30.283 29.700 0.147 0.000 1.140 24 E HN 0.271 8.495 8.360 -0.050 0.106 0.419 25 G N 8.211 117.039 108.800 0.047 0.000 3.181 25 G HA2 -0.480 3.497 3.960 0.028 0.000 0.322 25 G HA3 -0.480 3.497 3.960 0.027 0.000 0.322 25 G C 0.093 175.002 174.900 0.014 0.000 1.246 25 G CA 2.077 47.194 45.100 0.028 0.000 0.989 25 G HN 0.318 8.644 8.290 0.060 0.000 0.607 26 E N 3.775 123.979 120.200 0.005 0.000 2.340 26 E HA 0.022 4.371 4.350 -0.001 0.000 0.198 26 E C -0.068 176.522 176.600 -0.016 0.000 0.961 26 E CA -0.261 56.137 56.400 -0.003 0.000 0.905 26 E CB 1.078 30.776 29.700 -0.002 0.000 0.884 26 E HN 0.234 8.598 8.360 0.007 0.000 0.491 27 R N 0.027 120.511 120.500 -0.026 0.000 2.534 27 R HA 0.294 4.607 4.340 -0.046 0.000 0.301 27 R C -2.081 174.161 176.300 -0.097 0.000 0.961 27 R CA -1.614 54.455 56.100 -0.051 0.000 0.871 27 R CB 1.832 32.105 30.300 -0.046 0.000 1.170 27 R HN -0.435 7.825 8.270 -0.017 0.000 0.446 28 L N 5.749 126.900 121.223 -0.120 0.000 2.360 28 L HA 0.138 4.496 4.340 -0.229 -0.156 0.276 28 L C -0.384 176.293 176.870 -0.322 0.000 1.121 28 L CA 0.289 55.004 54.840 -0.208 0.000 0.845 28 L CB 1.046 43.012 42.059 -0.156 0.000 1.143 28 L HN 0.521 8.700 8.230 -0.086 0.000 0.452 29 R N 5.807 125.918 120.500 -0.650 0.000 2.368 29 R HA 0.285 4.358 4.340 -0.445 0.000 0.302 29 R C -1.914 173.816 176.300 -0.950 0.000 1.002 29 R CA -1.391 54.206 56.100 -0.839 0.000 0.929 29 R CB 1.623 31.217 30.300 -1.176 0.000 1.073 29 R HN 0.872 8.558 8.270 -0.804 0.102 0.464 30 F N 3.001 122.588 119.950 -0.606 0.000 2.482 30 F HA 0.601 5.044 4.527 -0.373 -0.139 0.331 30 F C -0.793 174.881 175.800 -0.211 0.000 1.115 30 F CA -2.030 55.751 58.000 -0.365 0.000 0.955 30 F CB 3.390 42.273 39.000 -0.195 0.000 1.136 30 F HN 0.299 8.472 8.300 -0.212 0.000 0.452 31 Q N 7.035 127.082 119.800 0.412 0.000 2.394 31 Q HA 0.331 4.840 4.340 0.282 0.000 0.259 31 Q C -2.244 174.002 176.000 0.411 0.000 1.021 31 Q CA -1.707 54.331 55.803 0.391 0.000 0.805 31 Q CB 1.763 30.774 28.738 0.455 0.000 1.226 31 Q HN 1.047 9.380 8.270 0.287 0.110 0.476 32 A N 7.068 130.020 122.820 0.220 0.000 2.446 32 A HA 0.380 4.812 4.320 0.187 0.000 0.282 32 A C -2.682 174.923 177.584 0.035 0.000 1.102 32 A CA -2.424 49.679 52.037 0.109 0.000 0.737 32 A CB 0.880 19.801 19.000 -0.131 0.000 1.212 32 A HN 0.136 8.372 8.150 0.142 0.000 0.434 33 P HA 0.192 4.631 4.420 0.031 0.000 0.267 33 P C -1.881 175.422 177.300 0.006 0.000 1.200 33 P CA -1.418 61.701 63.100 0.032 0.000 0.772 33 P CB -0.419 31.307 31.700 0.043 0.000 0.855 34 P HA -0.174 4.230 4.420 -0.028 0.000 0.266 34 P C 0.327 177.623 177.300 -0.006 0.000 1.215 34 P CA 0.811 63.903 63.100 -0.013 0.000 0.763 34 P CB -0.430 31.264 31.700 -0.009 0.000 0.806 35 G N 4.228 113.020 108.800 -0.012 0.000 2.313 35 G HA2 -0.307 3.648 3.960 -0.009 0.000 0.215 35 G HA3 -0.307 3.654 3.960 0.001 0.000 0.215 35 G C 0.668 175.570 174.900 0.004 0.000 1.023 35 G CA 0.012 45.110 45.100 -0.004 0.000 0.626 35 G HN 0.298 8.573 8.290 -0.025 0.000 0.503 36 V N -2.118 117.805 119.914 0.014 0.000 3.129 36 V HA -0.070 4.073 4.120 0.039 0.000 0.259 36 V C 0.303 176.418 176.094 0.035 0.000 1.116 36 V CA 1.338 63.660 62.300 0.037 0.000 1.127 36 V CB 0.190 32.050 31.823 0.062 0.000 0.742 36 V HN -0.722 7.401 8.190 0.012 0.074 0.474 37 M N 0.397 119.994 119.600 -0.005 0.000 2.654 37 M HA 0.062 4.545 4.480 0.005 0.000 0.217 37 M C -0.885 175.395 176.300 -0.034 0.000 1.183 37 M CA -2.040 53.237 55.300 -0.039 0.000 0.991 37 M CB -1.571 30.939 32.600 -0.149 0.000 1.749 37 M HN -0.395 7.838 8.290 -0.019 0.045 0.475 38 T N 0.337 114.886 114.554 -0.008 0.000 2.933 38 T HA -0.045 4.294 4.350 -0.018 0.000 0.306 38 T C -0.450 174.252 174.700 0.002 0.000 1.045 38 T CA -0.762 61.334 62.100 -0.007 0.000 1.143 38 T CB -0.339 68.529 68.868 0.001 0.000 1.003 38 T HN -0.780 7.345 8.240 0.002 0.116 0.540 39 P HA -0.320 4.102 4.420 0.003 0.000 0.217 39 P C 1.534 178.845 177.300 0.017 0.000 1.151 39 P CA 2.749 65.852 63.100 0.004 0.000 0.849 39 P CB 0.168 31.867 31.700 -0.002 0.000 0.787 40 E N -2.872 117.336 120.200 0.014 0.000 2.204 40 E HA -0.203 4.157 4.350 0.017 0.000 0.194 40 E C 2.166 178.784 176.600 0.030 0.000 0.989 40 E CA 2.414 58.824 56.400 0.016 0.000 0.824 40 E CB -0.441 29.262 29.700 0.006 0.000 0.756 40 E HN 0.320 8.667 8.360 0.008 0.018 0.477 41 L N -0.445 120.803 121.223 0.042 0.000 2.109 41 L HA -0.279 4.103 4.340 0.071 0.000 0.207 41 L C 1.491 178.427 176.870 0.110 0.000 1.086 41 L CA 2.698 57.587 54.840 0.082 0.000 0.760 41 L CB -0.024 42.095 42.059 0.100 0.000 0.910 41 L HN 0.027 8.143 8.230 0.033 0.134 0.437 42 Q N -0.053 119.801 119.800 0.090 0.000 2.124 42 Q HA -0.400 4.027 4.340 0.143 0.000 0.202 42 Q C 2.160 178.207 176.000 0.079 0.000 0.977 42 Q CA 2.639 58.504 55.803 0.104 0.000 0.850 42 Q CB -0.851 27.939 28.738 0.088 0.000 0.901 42 Q HN -0.395 7.835 8.270 0.066 0.079 0.429 43 S N -1.589 114.145 115.700 0.058 0.000 2.402 43 S HA -0.260 4.235 4.470 0.041 0.000 0.229 43 S C 2.225 176.856 174.600 0.051 0.000 1.021 43 S CA 2.752 60.979 58.200 0.045 0.000 0.974 43 S CB -0.312 62.907 63.200 0.031 0.000 0.800 43 S HN -0.390 7.852 8.310 0.052 0.099 0.484 44 R N 0.306 120.847 120.500 0.068 0.000 2.075 44 R HA -0.251 4.127 4.340 0.063 0.000 0.232 44 R C 2.726 179.094 176.300 0.112 0.000 1.126 44 R CA 1.748 57.901 56.100 0.089 0.000 0.963 44 R CB -0.422 29.941 30.300 0.104 0.000 0.858 44 R HN -0.450 7.727 8.270 0.071 0.135 0.435 45 L N -3.923 117.365 121.223 0.108 0.000 2.083 45 L HA -0.333 4.036 4.340 0.048 0.000 0.209 45 L C 1.247 178.123 176.870 0.011 0.000 1.083 45 L CA 1.999 56.872 54.840 0.055 0.000 0.752 45 L CB 0.110 42.201 42.059 0.053 0.000 0.899 45 L HN -0.021 8.202 8.230 0.118 0.078 0.433 46 G N -3.129 105.686 108.800 0.026 0.000 2.284 46 G HA2 -0.382 3.593 3.960 0.025 0.000 0.247 46 G HA3 -0.382 3.580 3.960 0.003 0.000 0.247 46 G C 0.278 175.176 174.900 -0.003 0.000 1.012 46 G CA 0.451 45.558 45.100 0.012 0.000 0.618 46 G HN -0.340 7.890 8.290 0.045 0.087 0.521 47 G N -0.899 107.888 108.800 -0.021 0.000 2.221 47 G HA2 -0.442 3.491 3.960 -0.045 0.000 0.265 47 G HA3 -0.442 3.515 3.960 -0.006 0.000 0.265 47 G C -0.530 174.341 174.900 -0.048 0.000 1.041 47 G CA -0.185 44.897 45.100 -0.030 0.000 0.807 47 G HN 0.075 8.234 8.290 -0.024 0.116 0.502 48 A N -0.798 121.968 122.820 -0.090 0.000 2.294 48 A HA 0.365 4.665 4.320 -0.033 0.000 0.330 48 A C -0.333 177.159 177.584 -0.154 0.000 1.133 48 A CA -2.079 49.897 52.037 -0.100 0.000 0.836 48 A CB 1.464 20.398 19.000 -0.110 0.000 1.190 48 A HN -0.486 7.574 8.150 -0.115 0.021 0.492 49 R N 0.074 120.537 120.500 -0.061 0.000 2.062 49 R HA -0.318 3.994 4.340 -0.048 0.000 0.231 49 R C 1.337 177.607 176.300 -0.050 0.000 1.136 49 R CA 3.331 59.413 56.100 -0.030 0.000 0.948 49 R CB -0.983 29.339 30.300 0.038 0.000 0.845 49 R HN 0.810 9.089 8.270 0.016 0.000 0.430 50 H N -1.497 117.569 119.070 -0.006 0.000 2.290 50 H HA -0.265 4.288 4.556 -0.005 0.000 0.298 50 H C 2.195 177.518 175.328 -0.008 0.000 1.087 50 H CA 2.941 58.986 56.048 -0.005 0.000 1.291 50 H CB -1.094 28.667 29.762 -0.002 0.000 1.369 50 H HN 0.095 8.434 8.280 0.098 0.000 0.492 51 E N 0.450 120.414 120.200 -0.393 0.000 2.072 51 E HA -0.307 4.007 4.350 -0.060 0.000 0.191 51 E C 1.686 178.208 176.600 -0.130 0.000 0.985 51 E CA 2.015 58.295 56.400 -0.200 0.000 0.801 51 E CB -1.312 28.236 29.700 -0.253 0.000 0.750 51 E HN -0.051 7.692 8.360 -1.027 0.000 0.452 52 L N -0.228 120.902 121.223 -0.154 0.000 2.083 52 L HA -0.338 3.938 4.340 -0.106 0.000 0.209 52 L C 2.524 179.361 176.870 -0.055 0.000 1.083 52 L CA 2.554 57.331 54.840 -0.106 0.000 0.752 52 L CB -0.330 41.658 42.059 -0.118 0.000 0.899 52 L HN -1.016 7.084 8.230 -0.218 0.000 0.433 53 I N -1.270 119.278 120.570 -0.037 0.000 2.208 53 I HA -0.620 3.550 4.170 -0.001 0.000 0.245 53 I C 2.002 178.112 176.117 -0.011 0.000 1.097 53 I CA 4.186 65.482 61.300 -0.008 0.000 1.363 53 I CB -0.488 37.519 38.000 0.012 0.000 1.051 53 I HN 0.264 8.446 8.210 -0.047 0.000 0.413 54 A N -0.460 122.352 122.820 -0.014 0.000 1.972 54 A HA -0.240 4.074 4.320 -0.010 0.000 0.219 54 A C 2.018 179.585 177.584 -0.028 0.000 1.169 54 A CA 3.094 55.122 52.037 -0.015 0.000 0.635 54 A CB -0.794 18.203 19.000 -0.006 0.000 0.810 54 A HN -0.555 7.506 8.150 -0.015 0.080 0.446 55 L N -3.250 117.951 121.223 -0.038 0.000 2.201 55 L HA -0.192 4.123 4.340 -0.043 0.000 0.212 55 L C 1.593 178.446 176.870 -0.029 0.000 1.105 55 L CA 2.290 57.106 54.840 -0.039 0.000 0.775 55 L CB -1.056 40.972 42.059 -0.051 0.000 0.913 55 L HN -0.410 7.654 8.230 -0.044 0.140 0.440 56 L N -3.825 117.384 121.223 -0.023 0.000 2.179 56 L HA -0.081 4.216 4.340 -0.071 0.000 0.208 56 L C 2.848 179.678 176.870 -0.068 0.000 1.096 56 L CA 1.482 56.294 54.840 -0.047 0.000 0.779 56 L CB -1.257 40.790 42.059 -0.020 0.000 0.922 56 L HN -0.457 7.651 8.230 -0.016 0.112 0.443 57 R N 0.153 120.626 120.500 -0.044 0.000 2.127 57 R HA -0.333 3.981 4.340 -0.045 0.000 0.238 57 R C 2.343 178.614 176.300 -0.048 0.000 1.134 57 R CA 2.336 58.412 56.100 -0.041 0.000 0.975 57 R CB -0.542 29.743 30.300 -0.025 0.000 0.865 57 R HN -0.192 7.960 8.270 -0.032 0.098 0.447 58 Q N -2.368 117.403 119.800 -0.048 0.000 2.224 58 Q HA -0.127 4.190 4.340 -0.039 0.000 0.203 58 Q C 1.318 177.279 176.000 -0.064 0.000 0.970 58 Q CA 2.528 58.302 55.803 -0.047 0.000 0.865 58 Q CB -0.205 28.509 28.738 -0.040 0.000 0.922 58 Q HN -0.393 7.831 8.270 -0.045 0.019 0.445 59 L N -2.052 119.115 121.223 -0.093 0.000 2.513 59 L HA 0.032 4.309 4.340 -0.105 0.000 0.222 59 L C 0.410 177.203 176.870 -0.129 0.000 1.096 59 L CA -0.220 54.544 54.840 -0.128 0.000 0.857 59 L CB 0.724 42.660 42.059 -0.206 0.000 1.026 59 L HN -0.223 7.782 8.230 -0.095 0.167 0.469 60 Q N -0.020 119.715 119.800 -0.108 0.000 2.292 60 Q HA -0.100 4.167 4.340 -0.121 0.000 0.290 60 Q C -1.436 174.516 176.000 -0.080 0.000 1.161 60 Q CA 0.028 55.773 55.803 -0.097 0.000 0.974 60 Q CB -0.352 28.344 28.738 -0.070 0.000 1.136 60 Q HN -0.571 7.482 8.270 -0.094 0.161 0.398 61 P HA 0.214 4.600 4.420 -0.058 0.000 0.275 61 P C 1.047 178.315 177.300 -0.055 0.000 1.310 61 P CA 0.064 63.123 63.100 -0.068 0.000 0.904 61 P CB 0.671 32.324 31.700 -0.078 0.000 1.381 62 S N 0.535 116.202 115.700 -0.056 0.000 2.400 62 S HA -0.223 4.221 4.470 -0.042 0.000 0.232 62 S C -0.164 174.417 174.600 -0.033 0.000 1.025 62 S CA 1.547 59.721 58.200 -0.043 0.000 0.993 62 S CB -0.643 62.532 63.200 -0.042 0.000 0.808 62 S HN 0.168 8.364 8.310 -0.065 0.076 0.478 63 S N -1.532 114.149 115.700 -0.032 0.000 3.682 63 S HA -0.294 4.161 4.470 -0.025 0.000 0.354 63 S C -0.531 174.057 174.600 -0.020 0.000 1.034 63 S CA 0.925 59.110 58.200 -0.025 0.000 1.084 63 S CB -1.369 61.817 63.200 -0.023 0.000 0.903 63 S HN 0.181 8.447 8.310 -0.037 0.021 0.470 64 Q N 0.581 120.369 119.800 -0.020 0.000 2.639 64 Q HA -0.116 4.215 4.340 -0.015 0.000 0.301 64 Q C 0.988 176.980 176.000 -0.013 0.000 1.029 64 Q CA -0.728 55.065 55.803 -0.016 0.000 0.936 64 Q CB -2.182 26.547 28.738 -0.016 0.000 1.354 64 Q HN 0.272 8.523 8.270 -0.024 0.005 0.417 65 G N 0.767 109.560 108.800 -0.013 0.000 5.155 65 G HA2 -0.382 3.572 3.960 -0.011 0.000 0.239 65 G HA3 -0.382 3.572 3.960 -0.010 0.000 0.239 65 G C 0.683 175.576 174.900 -0.011 0.000 1.409 65 G CA 0.669 45.762 45.100 -0.011 0.000 0.927 65 G HN 0.181 8.356 8.290 -0.014 0.107 0.710 66 G N 3.787 112.580 108.800 -0.011 0.000 3.392 66 G HA2 -0.002 3.952 3.960 -0.010 0.000 0.247 66 G HA3 -0.002 3.952 3.960 -0.010 0.000 0.247 66 G C -1.085 173.806 174.900 -0.013 0.000 1.161 66 G CA -0.595 44.498 45.100 -0.011 0.000 1.739 66 G HN -0.138 8.098 8.290 -0.011 0.048 0.619 67 S N 1.915 117.606 115.700 -0.016 0.000 2.422 67 S HA 0.019 4.476 4.470 -0.021 0.000 0.298 67 S C -0.104 174.485 174.600 -0.018 0.000 1.118 67 S CA 0.043 58.232 58.200 -0.019 0.000 1.083 67 S CB 0.017 63.203 63.200 -0.023 0.000 0.971 67 S HN -0.249 7.936 8.310 -0.015 0.116 0.478 68 L N 3.797 125.009 121.223 -0.017 0.000 3.132 68 L HA -0.236 4.095 4.340 -0.015 0.000 0.337 68 L C -0.602 176.261 176.870 -0.011 0.000 1.073 68 L CA 0.654 55.485 54.840 -0.015 0.000 1.228 68 L CB -1.342 40.708 42.059 -0.016 0.000 1.124 68 L HN 0.499 8.718 8.230 -0.019 0.000 0.475 69 L N -0.026 121.191 121.223 -0.009 0.000 2.435 69 L HA 0.089 4.424 4.340 -0.007 0.000 0.195 69 L C 0.055 176.921 176.870 -0.007 0.000 1.072 69 L CA 1.024 55.859 54.840 -0.007 0.000 0.833 69 L CB -0.065 41.991 42.059 -0.006 0.000 1.081 69 L HN 0.015 8.239 8.230 -0.010 0.000 0.485 70 A N -0.083 122.733 122.820 -0.007 0.000 2.026 70 A HA -0.050 4.266 4.320 -0.007 0.000 0.259 70 A C -1.838 175.743 177.584 -0.005 0.000 1.374 70 A CA -0.185 51.848 52.037 -0.007 0.000 0.717 70 A CB -1.418 17.578 19.000 -0.008 0.000 1.187 70 A HN -0.092 8.054 8.150 -0.008 0.000 0.296 71 P HA 0.013 4.431 4.420 -0.003 0.000 0.253 71 P C -1.077 176.221 177.300 -0.003 0.000 1.281 71 P CA -0.461 62.637 63.100 -0.003 0.000 0.792 71 P CB 0.471 32.169 31.700 -0.003 0.000 1.193 72 V N -0.225 119.687 119.914 -0.004 0.000 2.743 72 V HA -0.062 4.056 4.120 -0.003 0.000 0.301 72 V C 0.539 176.631 176.094 -0.004 0.000 1.057 72 V CA -0.625 61.673 62.300 -0.004 0.000 1.006 72 V CB 1.018 32.839 31.823 -0.004 0.000 1.024 72 V HN -0.655 7.402 8.190 -0.005 0.130 0.473 73 A N 5.188 128.006 122.820 -0.003 0.000 3.172 73 A HA -0.294 4.024 4.320 -0.003 0.000 0.263 73 A C -1.285 176.297 177.584 -0.003 0.000 1.215 73 A CA 0.969 53.004 52.037 -0.003 0.000 1.065 73 A CB -0.957 18.041 19.000 -0.003 0.000 1.148 73 A HN 0.450 8.599 8.150 -0.003 0.000 0.904 74 R N -1.722 118.777 120.500 -0.003 0.000 2.548 74 R HA 0.170 4.509 4.340 -0.002 0.000 0.280 74 R C -2.097 174.202 176.300 -0.002 0.000 1.061 74 R CA -0.533 55.566 56.100 -0.002 0.000 0.915 74 R CB 2.816 33.114 30.300 -0.003 0.000 1.210 74 R HN -0.433 7.752 8.270 -0.003 0.084 0.442 75 N N 5.585 124.284 118.700 -0.002 0.000 2.719 75 N HA 0.103 4.842 4.740 -0.001 0.000 0.243 75 N C 0.242 175.751 175.510 -0.001 0.000 1.104 75 N CA 0.238 53.287 53.050 -0.001 0.000 0.981 75 N CB -0.760 37.726 38.487 -0.001 0.000 1.290 75 N HN 0.299 8.678 8.380 -0.002 0.000 0.513 76 G N 3.111 111.910 108.800 -0.001 0.000 2.602 76 G HA2 -0.483 3.476 3.960 -0.001 0.000 0.310 76 G HA3 -0.483 3.476 3.960 -0.001 0.000 0.310 76 G C -0.106 174.793 174.900 -0.001 0.000 1.183 76 G CA 0.877 45.976 45.100 -0.001 0.000 0.979 76 G HN -0.237 8.053 8.290 -0.001 0.000 0.545 77 R N 3.398 123.897 120.500 -0.001 0.000 2.522 77 R HA 0.278 4.617 4.340 -0.001 0.000 0.290 77 R C -1.071 175.228 176.300 -0.001 0.000 1.216 77 R CA -0.562 55.537 56.100 -0.001 0.000 1.250 77 R CB -1.597 28.702 30.300 -0.001 0.000 1.143 77 R HN 0.112 8.382 8.270 -0.001 0.000 0.553 78 L N 0.000 121.222 121.223 -0.001 0.000 2.949 78 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 78 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 78 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 78 L HN 0.000 8.229 8.230 -0.002 0.000 0.502