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 1n5p_1_A DATA FIRST_RESID 26 DATA SEQUENCE GSHMQALSYR EAVLRAVDRL NEQSSEANLY RLLELDQPPK ADEDPGTPKP DATA SEQUENCE VSFTVKETVc PRPTRQPPEL cDFKENGRVK QcVGTVTLDQ IKDPLDITcN DATA SEQUENCE EVQGV 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 26 G C 0.000 174.873 174.900 -0.045 0.000 0.946 26 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 27 S N -0.173 115.489 115.700 -0.063 0.000 2.387 27 S HA 0.108 4.461 4.470 -0.194 0.000 0.221 27 S C -0.059 174.312 174.600 -0.380 0.000 1.041 27 S CA 0.902 58.977 58.200 -0.208 0.000 0.959 27 S CB 0.275 63.370 63.200 -0.174 0.000 0.843 27 S HN 0.123 8.423 8.310 -0.017 0.000 0.488 28 H N -0.593 118.477 119.070 0.000 0.000 2.754 28 H HA 0.185 4.740 4.556 -0.002 0.000 0.352 28 H C -0.365 174.963 175.328 -0.001 0.000 1.213 28 H CA -0.472 55.575 56.048 -0.001 0.000 1.244 28 H CB 1.210 30.971 29.762 -0.002 0.000 1.843 28 H HN -0.549 7.772 8.280 0.068 0.000 0.587 29 M N 0.077 119.761 119.600 0.140 0.000 7.306 29 M HA -0.511 4.004 4.480 0.059 0.000 0.157 29 M C -1.357 174.967 176.300 0.040 0.000 0.491 29 M CA 0.905 56.246 55.300 0.070 0.000 1.310 29 M CB 0.409 33.046 32.600 0.062 0.000 0.430 29 M HN 0.219 8.617 8.290 0.180 0.000 0.190 30 Q N -0.692 119.125 119.800 0.027 0.000 3.021 30 Q HA -0.276 4.073 4.340 0.016 0.000 0.089 30 Q C -2.175 173.834 176.000 0.015 0.000 1.598 30 Q CA 0.276 56.090 55.803 0.018 0.000 0.366 30 Q CB 0.347 29.094 28.738 0.016 0.000 0.605 30 Q HN 0.171 8.457 8.270 0.027 0.000 0.321 31 A N 4.257 127.084 122.820 0.013 0.000 2.274 31 A HA 0.266 4.692 4.320 0.008 -0.101 0.309 31 A C -2.182 175.411 177.584 0.015 0.000 1.226 31 A CA -0.734 51.309 52.037 0.010 0.000 0.853 31 A CB 1.535 20.538 19.000 0.005 0.000 1.146 31 A HN 0.231 8.389 8.150 0.013 0.000 0.518 32 L N 0.397 121.632 121.223 0.019 0.000 2.367 32 L HA 0.295 4.659 4.340 0.040 0.000 0.263 32 L C -1.943 174.954 176.870 0.045 0.000 1.533 32 L CA 1.421 56.280 54.840 0.032 0.000 0.761 32 L CB 1.077 43.151 42.059 0.025 0.000 0.943 32 L HN 0.007 8.410 8.230 0.014 -0.165 0.526 33 S N 1.627 117.362 115.700 0.059 0.000 2.960 33 S HA 0.177 4.729 4.470 0.084 -0.031 0.256 33 S C 0.043 174.750 174.600 0.180 0.000 1.017 33 S CA -0.230 58.022 58.200 0.086 0.000 1.144 33 S CB 0.944 64.171 63.200 0.045 0.000 1.109 33 S HN -0.284 8.055 8.310 0.048 0.000 0.638 34 Y N 1.628 121.934 120.300 0.010 0.000 2.769 34 Y HA -0.670 3.894 4.550 0.023 0.000 0.487 34 Y C -1.130 174.781 175.900 0.018 0.000 1.131 34 Y CA 3.993 62.105 58.100 0.020 0.000 2.888 34 Y CB -1.598 36.876 38.460 0.024 0.000 0.920 34 Y HN -0.051 8.326 8.280 0.141 -0.013 0.553 35 R N -0.932 119.449 120.500 -0.199 0.000 2.127 35 R HA -0.439 3.613 4.340 -0.479 0.000 0.238 35 R C 1.378 177.546 176.300 -0.220 0.000 1.134 35 R CA 3.722 59.655 56.100 -0.278 0.000 0.975 35 R CB -0.319 29.943 30.300 -0.065 0.000 0.865 35 R HN 0.147 8.380 8.270 0.094 0.094 0.447 36 E N -1.792 118.332 120.200 -0.126 0.000 2.077 36 E HA -0.328 3.970 4.350 -0.086 0.000 0.193 36 E C 1.702 178.234 176.600 -0.113 0.000 0.989 36 E CA 3.696 60.041 56.400 -0.092 0.000 0.800 36 E CB -0.732 28.942 29.700 -0.042 0.000 0.746 36 E HN 0.164 8.459 8.360 -0.077 0.019 0.452 37 A N -0.909 121.833 122.820 -0.129 0.000 1.930 37 A HA -0.244 4.038 4.320 -0.064 0.000 0.217 37 A C 1.865 179.360 177.584 -0.148 0.000 1.175 37 A CA 3.103 55.078 52.037 -0.104 0.000 0.627 37 A CB -0.662 18.298 19.000 -0.067 0.000 0.815 37 A HN -0.709 7.278 8.150 -0.133 0.083 0.443 38 V N -0.499 119.250 119.914 -0.274 0.000 2.358 38 V HA -0.383 3.648 4.120 -0.148 0.000 0.246 38 V C 1.774 177.694 176.094 -0.291 0.000 1.047 38 V CA 3.017 65.147 62.300 -0.282 0.000 1.035 38 V CB -0.903 30.659 31.823 -0.435 0.000 0.658 38 V HN -0.340 7.543 8.190 -0.388 0.074 0.452 39 L N 0.691 121.766 121.223 -0.246 0.000 2.042 39 L HA -0.452 3.743 4.340 -0.241 0.000 0.210 39 L C 1.810 178.588 176.870 -0.152 0.000 1.076 39 L CA 3.866 58.585 54.840 -0.202 0.000 0.749 39 L CB -0.238 41.732 42.059 -0.149 0.000 0.893 39 L HN 0.657 8.633 8.230 -0.240 0.110 0.432 40 R N -2.091 118.340 120.500 -0.114 0.000 2.075 40 R HA -0.398 3.902 4.340 -0.066 0.000 0.232 40 R C 2.315 178.578 176.300 -0.060 0.000 1.126 40 R CA 3.522 59.579 56.100 -0.072 0.000 0.963 40 R CB -0.218 30.052 30.300 -0.051 0.000 0.858 40 R HN -0.452 7.747 8.270 -0.118 0.000 0.435 41 A N 0.654 123.439 122.820 -0.058 0.000 1.902 41 A HA -0.262 4.067 4.320 0.016 0.000 0.217 41 A C 1.881 179.454 177.584 -0.020 0.000 1.181 41 A CA 3.182 55.217 52.037 -0.003 0.000 0.623 41 A CB -0.604 18.431 19.000 0.058 0.000 0.818 41 A HN -0.049 8.055 8.150 -0.076 0.000 0.443 42 V N -1.936 117.886 119.914 -0.153 0.000 2.343 42 V HA -0.513 3.534 4.120 -0.121 0.000 0.247 42 V C 1.667 177.708 176.094 -0.089 0.000 1.051 42 V CA 4.867 67.043 62.300 -0.206 0.000 1.036 42 V CB -0.606 30.938 31.823 -0.465 0.000 0.654 42 V HN 0.422 8.365 8.190 -0.226 0.111 0.451 43 D N -0.800 119.546 120.400 -0.090 0.000 2.144 43 D HA -0.251 4.358 4.640 -0.050 0.000 0.200 43 D C 2.225 178.512 176.300 -0.021 0.000 0.978 43 D CA 3.357 57.325 54.000 -0.053 0.000 0.833 43 D CB 0.230 40.993 40.800 -0.061 0.000 0.961 43 D HN -0.304 7.996 8.370 -0.116 0.000 0.470 44 R N -0.957 119.534 120.500 -0.015 0.000 2.096 44 R HA -0.242 4.098 4.340 0.000 0.000 0.235 44 R C 2.477 178.788 176.300 0.019 0.000 1.127 44 R CA 2.308 58.410 56.100 0.003 0.000 0.968 44 R CB -0.491 29.813 30.300 0.007 0.000 0.861 44 R HN -0.033 8.147 8.270 -0.026 0.074 0.440 45 L N 0.827 122.070 121.223 0.033 0.000 2.042 45 L HA -0.289 4.302 4.340 0.045 -0.224 0.210 45 L C 1.725 178.622 176.870 0.045 0.000 1.076 45 L CA 3.111 57.981 54.840 0.051 0.000 0.749 45 L CB -0.275 41.840 42.059 0.093 0.000 0.893 45 L HN 0.331 8.579 8.230 0.030 0.000 0.432 46 N N -1.825 116.903 118.700 0.047 0.000 2.166 46 N HA -0.381 4.413 4.740 0.090 0.000 0.186 46 N C 1.868 177.403 175.510 0.041 0.000 1.019 46 N CA 3.868 56.954 53.050 0.060 0.000 0.856 46 N CB 0.138 38.654 38.487 0.048 0.000 0.993 46 N HN -0.538 7.858 8.380 0.035 0.005 0.426 47 E N -0.604 119.611 120.200 0.024 0.000 2.076 47 E HA -0.311 4.049 4.350 0.018 0.000 0.190 47 E C 1.684 178.295 176.600 0.018 0.000 0.979 47 E CA 2.438 58.849 56.400 0.017 0.000 0.807 47 E CB 0.080 29.785 29.700 0.008 0.000 0.761 47 E HN -0.572 7.715 8.360 0.019 0.085 0.454 48 Q N -2.699 117.111 119.800 0.018 0.000 2.230 48 Q HA -0.223 4.124 4.340 0.012 0.000 0.202 48 Q C 1.313 177.322 176.000 0.015 0.000 0.963 48 Q CA 1.466 57.278 55.803 0.015 0.000 0.866 48 Q CB 0.086 28.834 28.738 0.015 0.000 0.931 48 Q HN 0.103 8.272 8.270 0.019 0.113 0.452 49 S N 0.855 116.567 115.700 0.019 0.000 2.565 49 S HA -0.034 4.440 4.470 0.006 0.000 0.276 49 S C -0.310 174.303 174.600 0.022 0.000 1.326 49 S CA -0.081 58.128 58.200 0.015 0.000 1.045 49 S CB 0.894 64.102 63.200 0.013 0.000 0.918 49 S HN -0.376 7.925 8.310 0.025 0.024 0.505 50 S N 3.170 118.881 115.700 0.017 0.000 2.519 50 S HA 0.117 4.601 4.470 0.024 0.000 0.245 50 S C -0.450 174.168 174.600 0.031 0.000 1.152 50 S CA -0.389 57.824 58.200 0.022 0.000 1.175 50 S CB -0.544 62.665 63.200 0.015 0.000 0.829 50 S HN 0.317 8.633 8.310 0.010 0.000 0.472 51 E N 1.787 122.014 120.200 0.046 0.000 2.322 51 E HA 0.047 4.431 4.350 0.056 0.000 0.257 51 E C -0.479 176.169 176.600 0.080 0.000 1.155 51 E CA -0.157 56.285 56.400 0.071 0.000 0.936 51 E CB 1.076 30.840 29.700 0.107 0.000 1.130 51 E HN -0.378 7.923 8.360 0.048 0.088 0.465 52 A N -0.141 122.733 122.820 0.090 0.000 1.878 52 A HA -0.015 4.336 4.320 0.052 0.000 0.213 52 A C -0.853 176.775 177.584 0.074 0.000 1.192 52 A CA 2.015 54.093 52.037 0.069 0.000 0.619 52 A CB 0.616 19.651 19.000 0.060 0.000 0.837 52 A HN 0.395 8.607 8.150 0.103 0.000 0.446 53 N N -3.404 115.359 118.700 0.105 0.000 2.405 53 N HA 0.301 5.210 4.740 0.033 -0.149 0.299 53 N C -0.068 175.510 175.510 0.113 0.000 1.075 53 N CA -0.601 52.485 53.050 0.060 0.000 0.884 53 N CB 2.629 41.114 38.487 -0.004 0.000 1.194 53 N HN -0.588 7.881 8.380 0.148 0.000 0.491 54 L N 1.663 122.919 121.223 0.056 0.000 2.468 54 L HA -0.155 4.303 4.340 0.198 0.000 0.253 54 L C -1.349 175.563 176.870 0.071 0.000 1.237 54 L CA 0.809 55.717 54.840 0.114 0.000 0.823 54 L CB 1.055 43.132 42.059 0.031 0.000 1.124 54 L HN 0.726 8.965 8.230 0.016 0.000 0.504 55 Y N -1.614 118.719 120.300 0.055 0.000 2.402 55 Y HA 0.380 5.217 4.550 0.170 -0.185 0.325 55 Y C -1.179 174.766 175.900 0.075 0.000 1.009 55 Y CA -0.962 57.204 58.100 0.110 0.000 1.278 55 Y CB 1.885 40.410 38.460 0.109 0.000 1.105 55 Y HN 0.217 9.056 8.280 0.271 -0.396 0.476 56 R N 4.685 125.241 120.500 0.093 0.000 2.582 56 R HA 0.099 4.363 4.340 -0.127 0.000 0.271 56 R C -1.520 174.842 176.300 0.104 0.000 1.078 56 R CA -1.855 54.165 56.100 -0.133 0.000 1.127 56 R CB 2.697 32.536 30.300 -0.769 0.000 1.038 56 R HN -0.072 8.261 8.270 0.105 0.000 0.500 57 L N 3.546 124.764 121.223 -0.008 0.000 2.456 57 L HA -0.148 4.395 4.340 0.170 -0.101 0.277 57 L C -0.386 176.642 176.870 0.264 0.000 1.124 57 L CA 1.054 55.947 54.840 0.088 0.000 0.880 57 L CB 0.064 42.045 42.059 -0.129 0.000 1.192 57 L HN 0.419 8.569 8.230 -0.132 0.000 0.463 58 L N 7.057 128.519 121.223 0.398 0.000 2.179 58 L HA -0.134 4.588 4.340 0.637 0.000 0.208 58 L C -0.145 176.858 176.870 0.221 0.000 1.096 58 L CA 1.467 56.532 54.840 0.374 0.000 0.779 58 L CB 0.949 43.111 42.059 0.171 0.000 0.922 58 L HN 0.691 9.039 8.230 0.367 0.102 0.443 59 E N -4.737 115.579 120.200 0.194 0.000 2.378 59 E HA 0.162 4.591 4.350 0.132 0.000 0.283 59 E C -2.680 174.036 176.600 0.194 0.000 0.979 59 E CA -0.847 55.647 56.400 0.155 0.000 0.795 59 E CB 3.677 33.453 29.700 0.125 0.000 1.221 59 E HN -0.555 7.941 8.360 0.226 0.000 0.428 60 L N 3.048 124.375 121.223 0.174 0.000 2.325 60 L HA 0.342 4.894 4.340 0.354 0.000 0.278 60 L C -1.583 175.419 176.870 0.220 0.000 1.023 60 L CA -1.097 53.888 54.840 0.242 0.000 0.811 60 L CB 1.965 44.133 42.059 0.181 0.000 1.249 60 L HN 0.267 8.580 8.230 0.137 0.000 0.431 61 D N 3.255 123.803 120.400 0.246 0.000 2.387 61 D HA 0.271 4.984 4.640 0.122 0.000 0.255 61 D C -1.566 174.830 176.300 0.160 0.000 1.081 61 D CA -0.755 53.342 54.000 0.162 0.000 0.994 61 D CB 3.245 44.116 40.800 0.118 0.000 1.127 61 D HN 0.699 9.256 8.370 0.312 0.000 0.513 62 Q N 0.358 120.191 119.800 0.056 0.000 2.626 62 Q HA 0.371 4.628 4.340 -0.139 0.000 0.239 62 Q C -1.791 174.162 176.000 -0.078 0.000 1.101 62 Q CA -3.218 52.551 55.803 -0.056 0.000 0.918 62 Q CB 1.066 29.775 28.738 -0.049 0.000 1.151 62 Q HN 0.189 8.486 8.270 0.046 0.000 0.531 63 P HA 0.327 4.731 4.420 -0.028 0.000 0.275 63 P C -2.360 174.884 177.300 -0.093 0.000 1.266 63 P CA -1.440 61.629 63.100 -0.052 0.000 0.793 63 P CB -0.421 31.283 31.700 0.007 0.000 1.074 64 P HA 0.002 4.385 4.420 -0.060 0.000 0.274 64 P C -1.392 175.876 177.300 -0.053 0.000 1.237 64 P CA -0.073 62.996 63.100 -0.052 0.000 0.793 64 P CB 0.656 32.339 31.700 -0.029 0.000 0.977 65 K N -3.983 116.387 120.400 -0.050 0.000 4.868 65 K HA -0.349 4.272 4.320 -0.032 -0.321 0.314 65 K C -1.777 174.793 176.600 -0.050 0.000 0.932 65 K CA 0.580 56.846 56.287 -0.035 0.000 0.998 65 K CB -1.518 30.976 32.500 -0.010 0.000 1.704 65 K HN 0.348 8.569 8.250 -0.049 0.000 0.426 66 A N 0.012 122.771 122.820 -0.102 0.000 2.357 66 A HA 0.128 4.419 4.320 -0.049 0.000 0.295 66 A C -0.426 177.112 177.584 -0.078 0.000 1.121 66 A CA -0.652 51.286 52.037 -0.164 0.000 0.742 66 A CB 1.231 19.911 19.000 -0.533 0.000 1.181 66 A HN -0.197 7.893 8.150 -0.100 0.000 0.454 67 D N 0.576 121.000 120.400 0.040 0.000 2.800 67 D HA -0.398 4.292 4.640 0.084 0.000 0.232 67 D C -1.194 175.117 176.300 0.020 0.000 1.137 67 D CA 1.900 55.934 54.000 0.055 0.000 0.718 67 D CB -0.508 40.328 40.800 0.060 0.000 1.084 67 D HN 0.439 8.869 8.370 0.100 0.000 0.432 68 E N -4.753 115.455 120.200 0.014 0.000 3.083 68 E HA 0.065 4.419 4.350 0.007 0.000 0.168 68 E C -1.850 174.756 176.600 0.009 0.000 0.934 68 E CA -0.739 55.664 56.400 0.005 0.000 1.361 68 E CB 0.934 30.629 29.700 -0.010 0.000 1.032 68 E HN -0.149 8.211 8.360 0.021 0.012 0.447 69 D N -0.028 120.383 120.400 0.019 0.000 2.266 69 D HA 0.196 4.845 4.640 0.014 0.000 0.218 69 D C -2.116 174.200 176.300 0.026 0.000 1.311 69 D CA -0.904 53.108 54.000 0.019 0.000 0.918 69 D CB 2.032 42.842 40.800 0.016 0.000 1.530 69 D HN -0.528 7.858 8.370 0.027 0.000 0.514 70 P HA -0.021 4.417 4.420 0.031 0.000 0.215 70 P C 1.130 178.443 177.300 0.022 0.000 1.157 70 P CA 1.391 64.505 63.100 0.025 0.000 0.856 70 P CB 0.663 32.375 31.700 0.020 0.000 0.786 71 G N -0.573 108.238 108.800 0.017 0.000 2.422 71 G HA2 -0.194 3.775 3.960 0.015 0.000 0.218 71 G HA3 -0.194 3.774 3.960 0.013 0.000 0.218 71 G C -0.143 174.767 174.900 0.017 0.000 1.146 71 G CA 0.576 45.685 45.100 0.015 0.000 0.769 71 G HN 0.302 8.602 8.290 0.016 0.000 0.547 72 T N 4.049 118.614 114.554 0.019 0.000 2.889 72 T HA 0.340 4.701 4.350 0.018 0.000 0.291 72 T C -2.218 172.500 174.700 0.029 0.000 0.995 72 T CA -2.101 60.011 62.100 0.020 0.000 1.092 72 T CB 1.004 69.883 68.868 0.017 0.000 0.954 72 T HN -0.825 7.571 8.240 0.018 -0.146 0.506 73 P HA -0.018 4.428 4.420 0.043 0.000 0.272 73 P C -1.357 175.976 177.300 0.055 0.000 1.240 73 P CA -0.376 62.748 63.100 0.041 0.000 0.791 73 P CB 0.740 32.461 31.700 0.035 0.000 0.978 74 K N -0.172 120.276 120.400 0.080 0.000 2.339 74 K HA 0.599 4.972 4.320 0.089 0.000 0.264 74 K C -1.912 174.766 176.600 0.130 0.000 0.986 74 K CA -3.622 52.735 56.287 0.116 0.000 0.866 74 K CB 1.985 34.596 32.500 0.185 0.000 1.103 74 K HN 0.331 8.528 8.250 0.079 0.100 0.441 75 P HA 0.014 4.589 4.420 0.070 -0.113 0.273 75 P C -1.325 176.063 177.300 0.146 0.000 1.319 75 P CA -0.228 62.923 63.100 0.085 0.000 0.885 75 P CB -0.450 31.275 31.700 0.042 0.000 1.015 76 V N 5.391 125.413 119.914 0.181 0.000 2.973 76 V HA -0.027 4.368 4.120 0.457 0.000 0.314 76 V C -0.677 175.481 176.094 0.107 0.000 1.066 76 V CA -0.769 61.702 62.300 0.285 0.000 1.021 76 V CB 2.325 34.325 31.823 0.295 0.000 1.076 76 V HN 0.796 8.971 8.190 0.138 0.097 0.462 77 S N 1.089 116.873 115.700 0.140 0.000 2.562 77 S HA 0.386 4.601 4.470 -0.424 0.000 0.274 77 S C -1.763 172.838 174.600 0.003 0.000 1.160 77 S CA 0.432 58.554 58.200 -0.131 0.000 0.933 77 S CB 2.398 65.577 63.200 -0.034 0.000 1.100 77 S HN -0.223 8.303 8.310 0.360 0.000 0.468 78 F N -0.437 119.553 119.950 0.066 0.000 2.713 78 F HA 0.652 5.278 4.527 0.076 -0.054 0.311 78 F C -2.216 173.622 175.800 0.064 0.000 1.141 78 F CA -1.719 56.323 58.000 0.068 0.000 0.939 78 F CB 3.022 42.059 39.000 0.061 0.000 1.325 78 F HN 0.316 8.007 8.300 -1.016 0.000 0.453 79 T N -0.161 114.602 114.554 0.350 0.000 2.795 79 T HA 0.371 4.983 4.350 0.186 -0.151 0.282 79 T C -0.136 174.767 174.700 0.339 0.000 0.980 79 T CA -1.724 60.529 62.100 0.254 0.000 1.012 79 T CB 1.012 69.974 68.868 0.156 0.000 0.936 79 T HN 0.854 9.190 8.240 0.341 0.108 0.457 80 V N -1.272 118.843 119.914 0.334 0.000 2.628 80 V HA 0.773 5.334 4.120 0.387 -0.208 0.306 80 V C -2.026 174.318 176.094 0.417 0.000 1.045 80 V CA -2.994 59.541 62.300 0.391 0.000 0.905 80 V CB 2.382 34.447 31.823 0.404 0.000 0.997 80 V HN 0.907 9.145 8.190 0.271 0.114 0.436 81 K N 3.066 123.733 120.400 0.446 0.000 2.350 81 K HA 0.618 5.261 4.320 0.237 -0.181 0.241 81 K C -1.238 175.386 176.600 0.041 0.000 0.994 81 K CA -3.107 53.303 56.287 0.205 0.000 0.839 81 K CB 4.240 36.548 32.500 -0.320 0.000 1.244 81 K HN 0.781 9.381 8.250 0.583 0.000 0.443 82 E N 3.270 123.229 120.200 -0.400 0.000 2.360 82 E HA 0.050 3.413 4.350 -1.885 -0.144 0.269 82 E C 0.127 176.614 176.600 -0.187 0.000 1.022 82 E CA 0.863 56.752 56.400 -0.852 0.000 0.887 82 E CB 1.129 30.497 29.700 -0.553 0.000 0.990 82 E HN -0.088 8.154 8.360 -0.197 0.000 0.426 83 T N 2.017 116.478 114.554 -0.155 0.000 2.889 83 T HA 0.334 4.850 4.350 0.278 0.000 0.278 83 T C -0.701 173.987 174.700 -0.020 0.000 0.995 83 T CA -2.178 59.951 62.100 0.048 0.000 0.966 83 T CB 1.932 70.770 68.868 -0.050 0.000 1.237 83 T HN 0.629 8.657 8.240 -0.354 0.000 0.591 84 V N -4.994 114.920 119.914 0.000 0.000 3.023 84 V HA 0.342 4.454 4.120 -0.014 0.000 0.384 84 V C -1.295 174.789 176.094 -0.016 0.000 1.289 84 V CA -1.138 61.156 62.300 -0.009 0.000 1.383 84 V CB -1.061 30.765 31.823 0.005 0.000 1.388 84 V HN 0.243 8.439 8.190 0.010 0.000 0.551 85 c N 1.716 120.302 118.600 -0.024 0.000 2.609 85 c HA 0.307 4.870 4.570 -0.013 0.000 0.313 85 c C -2.357 171.729 174.090 -0.006 0.000 1.175 85 c CA -2.780 53.538 56.329 -0.017 0.000 1.434 85 c CB 3.010 45.504 42.510 -0.027 0.000 2.005 85 c HN -0.466 7.667 8.230 -0.034 0.077 0.471 86 P HA 0.691 5.367 4.420 0.021 -0.243 0.274 86 P C 1.146 178.457 177.300 0.019 0.000 1.246 86 P CA -0.884 62.225 63.100 0.014 0.000 0.795 86 P CB 1.271 32.978 31.700 0.011 0.000 1.006 87 R N -0.665 119.853 120.500 0.031 0.000 2.136 87 R HA -0.319 4.045 4.340 0.041 0.000 0.242 87 R C -1.112 175.198 176.300 0.017 0.000 1.131 87 R CA 5.258 61.377 56.100 0.032 0.000 0.937 87 R CB -1.937 28.384 30.300 0.035 0.000 0.863 87 R HN -0.191 8.101 8.270 0.037 0.000 0.435 88 P HA 0.166 4.590 4.420 0.006 0.000 0.249 88 P C -1.235 176.066 177.300 0.002 0.000 1.737 88 P CA 0.036 63.140 63.100 0.006 0.000 1.128 88 P CB -1.337 30.367 31.700 0.007 0.000 1.942 89 T N 1.333 115.886 114.554 -0.002 0.000 2.985 89 T HA 0.098 4.444 4.350 -0.007 0.000 0.254 89 T C -0.227 174.466 174.700 -0.011 0.000 1.021 89 T CA -0.288 61.808 62.100 -0.008 0.000 0.957 89 T CB 0.849 69.710 68.868 -0.013 0.000 1.047 89 T HN 0.110 8.321 8.240 -0.001 0.028 0.511 90 R N -2.537 117.958 120.500 -0.010 0.000 3.875 90 R HA -0.417 3.917 4.340 -0.010 0.000 0.321 90 R C -1.386 174.904 176.300 -0.017 0.000 1.196 90 R CA 1.221 57.314 56.100 -0.012 0.000 0.868 90 R CB -2.393 27.901 30.300 -0.011 0.000 1.333 90 R HN 0.539 8.805 8.270 -0.007 0.000 0.522 91 Q N -4.930 114.857 119.800 -0.021 0.000 2.633 91 Q HA 0.391 4.713 4.340 -0.029 0.000 0.289 91 Q C -2.648 173.330 176.000 -0.036 0.000 0.940 91 Q CA -2.694 53.091 55.803 -0.030 0.000 0.785 91 Q CB 1.425 30.143 28.738 -0.033 0.000 1.467 91 Q HN -0.450 7.771 8.270 -0.018 0.038 0.401 92 P HA 0.375 4.890 4.420 -0.049 -0.125 0.274 92 P C -0.924 176.329 177.300 -0.077 0.000 1.246 92 P CA -2.052 61.013 63.100 -0.060 0.000 0.795 92 P CB -0.210 31.447 31.700 -0.071 0.000 1.006 93 P HA -0.218 4.141 4.420 -0.103 0.000 0.221 93 P C 1.184 178.361 177.300 -0.205 0.000 1.150 93 P CA 2.561 65.586 63.100 -0.125 0.000 0.800 93 P CB 0.185 31.825 31.700 -0.101 0.000 0.787 94 E N -2.093 117.991 120.200 -0.194 0.000 2.150 94 E HA -0.220 3.942 4.350 -0.314 0.000 0.193 94 E C 1.271 177.770 176.600 -0.168 0.000 0.985 94 E CA 2.294 58.562 56.400 -0.219 0.000 0.814 94 E CB -0.799 28.802 29.700 -0.166 0.000 0.752 94 E HN 0.263 8.502 8.360 -0.156 0.027 0.466 95 L N -1.623 119.526 121.223 -0.123 0.000 2.191 95 L HA -0.183 4.109 4.340 -0.080 0.000 0.212 95 L C 0.158 176.974 176.870 -0.090 0.000 1.103 95 L CA 1.679 56.465 54.840 -0.089 0.000 0.769 95 L CB 0.542 42.560 42.059 -0.068 0.000 0.908 95 L HN -0.598 7.442 8.230 -0.115 0.121 0.438 96 c N -3.014 115.519 118.600 -0.111 0.000 2.365 96 c HA -0.009 4.522 4.570 -0.065 0.000 0.374 96 c C -0.771 173.250 174.090 -0.114 0.000 1.318 96 c CA 0.386 56.659 56.329 -0.093 0.000 2.239 96 c CB 1.200 43.659 42.510 -0.085 0.000 2.144 96 c HN -0.626 7.385 8.230 -0.132 0.140 0.581 97 D N -0.087 120.276 120.400 -0.062 0.000 2.233 97 D HA -0.067 4.556 4.640 -0.028 0.000 0.281 97 D C -0.903 175.414 176.300 0.027 0.000 1.175 97 D CA 0.900 54.890 54.000 -0.018 0.000 1.034 97 D CB 0.942 41.754 40.800 0.021 0.000 1.133 97 D HN 0.106 8.451 8.370 -0.042 0.000 0.519 98 F N -2.471 117.452 119.950 -0.045 0.000 2.604 98 F HA 0.039 4.519 4.527 -0.077 0.000 0.316 98 F C -1.635 174.131 175.800 -0.057 0.000 1.136 98 F CA -1.404 56.562 58.000 -0.057 0.000 0.989 98 F CB 3.435 42.411 39.000 -0.040 0.000 1.258 98 F HN -0.189 8.220 8.300 0.183 0.000 0.451 99 K N 5.676 126.147 120.400 0.119 0.000 2.285 99 K HA 0.242 4.559 4.320 -0.006 0.000 0.286 99 K C 0.475 176.985 176.600 -0.150 0.000 1.072 99 K CA -0.722 55.545 56.287 -0.034 0.000 0.913 99 K CB 0.534 33.005 32.500 -0.049 0.000 1.067 99 K HN 0.526 8.909 8.250 0.223 0.000 0.479 100 E N 5.885 126.016 120.200 -0.116 0.000 2.150 100 E HA -0.298 3.920 4.350 -0.220 0.000 0.193 100 E C 0.781 177.312 176.600 -0.114 0.000 0.985 100 E CA 2.942 59.256 56.400 -0.143 0.000 0.814 100 E CB 0.192 29.843 29.700 -0.082 0.000 0.752 100 E HN 0.711 9.033 8.360 -0.064 0.000 0.466 101 N N -3.547 115.106 118.700 -0.077 0.000 2.370 101 N HA -0.056 4.655 4.740 -0.049 0.000 0.198 101 N C -0.383 175.097 175.510 -0.051 0.000 1.156 101 N CA 0.095 53.114 53.050 -0.053 0.000 0.839 101 N CB -0.077 38.390 38.487 -0.033 0.000 0.989 101 N HN -0.163 8.162 8.380 -0.066 0.016 0.468 102 G N -0.827 107.923 108.800 -0.084 0.000 2.444 102 G HA2 0.051 3.989 3.960 -0.035 0.000 0.268 102 G HA3 0.051 3.937 3.960 -0.122 0.000 0.268 102 G C -1.037 173.851 174.900 -0.020 0.000 1.203 102 G CA -0.490 44.569 45.100 -0.069 0.000 0.835 102 G HN -0.588 7.427 8.290 -0.124 0.201 0.543 103 R N 3.271 123.812 120.500 0.069 0.000 2.641 103 R HA -0.061 4.313 4.340 0.055 0.000 0.269 103 R C -1.341 175.070 176.300 0.185 0.000 1.074 103 R CA -0.098 56.068 56.100 0.110 0.000 1.133 103 R CB 0.858 31.240 30.300 0.135 0.000 1.029 103 R HN -0.364 8.099 8.270 0.091 -0.138 0.488 104 V N 0.806 120.794 119.914 0.124 0.000 2.715 104 V HA 0.853 5.339 4.120 0.248 -0.217 0.310 104 V C -0.954 175.205 176.094 0.108 0.000 1.054 104 V CA -1.304 61.085 62.300 0.148 0.000 0.928 104 V CB 3.442 35.307 31.823 0.070 0.000 1.007 104 V HN 0.086 8.322 8.190 0.076 0.000 0.437 105 K N 3.623 124.091 120.400 0.113 0.000 2.427 105 K HA 0.446 4.687 4.320 0.020 0.092 0.252 105 K C -2.165 174.463 176.600 0.046 0.000 0.931 105 K CA -1.728 54.582 56.287 0.038 0.000 0.793 105 K CB 4.003 36.484 32.500 -0.032 0.000 1.211 105 K HN 0.557 8.812 8.250 0.180 0.103 0.426 106 Q N 5.339 125.138 119.800 -0.002 0.000 2.423 106 Q HA 0.223 4.750 4.340 -0.011 -0.193 0.235 106 Q C -0.950 174.955 176.000 -0.158 0.000 1.100 106 Q CA -0.122 55.650 55.803 -0.051 0.000 0.908 106 Q CB 0.160 28.869 28.738 -0.049 0.000 1.312 106 Q HN 0.410 8.617 8.270 -0.011 0.057 0.497 107 c N 6.358 124.806 118.600 -0.254 0.000 2.347 107 c HA 0.226 4.813 4.570 -0.216 -0.146 0.353 107 c C -0.668 172.940 174.090 -0.803 0.000 1.273 107 c CA -0.513 55.596 56.329 -0.366 0.000 1.861 107 c CB -0.823 41.626 42.510 -0.102 0.000 2.420 107 c HN 0.373 8.511 8.230 -0.154 0.000 0.542 108 V N 1.287 120.931 119.914 -0.450 0.000 2.709 108 V HA 0.575 4.406 4.120 -0.605 -0.074 0.308 108 V C -2.138 173.849 176.094 -0.178 0.000 1.062 108 V CA -2.732 59.334 62.300 -0.391 0.000 0.901 108 V CB 2.882 34.561 31.823 -0.240 0.000 1.003 108 V HN 0.944 8.855 8.190 -0.273 0.116 0.425 109 G N 2.243 110.987 108.800 -0.093 0.000 2.645 109 G HA2 0.711 4.703 3.960 -0.021 0.000 0.292 109 G HA3 0.711 4.678 3.960 0.012 0.000 0.292 109 G C -2.972 171.948 174.900 0.034 0.000 1.415 109 G CA -0.193 44.901 45.100 -0.010 0.000 0.785 109 G HN -0.170 8.065 8.290 -0.092 0.000 0.483 110 T N -0.858 113.720 114.554 0.039 0.000 2.807 110 T HA 0.896 5.439 4.350 0.074 -0.149 0.279 110 T C -0.053 174.680 174.700 0.055 0.000 0.993 110 T CA -2.093 60.039 62.100 0.054 0.000 0.970 110 T CB 2.182 71.072 68.868 0.037 0.000 0.950 110 T HN -0.317 7.941 8.240 0.029 0.000 0.441 111 V N -0.222 119.732 119.914 0.067 0.000 2.932 111 V HA 0.330 4.474 4.120 0.041 0.000 0.307 111 V C -0.660 175.466 176.094 0.054 0.000 1.147 111 V CA -2.389 59.943 62.300 0.052 0.000 0.951 111 V CB 3.769 35.621 31.823 0.048 0.000 1.031 111 V HN 0.552 8.686 8.190 0.086 0.107 0.426 112 T N 3.324 117.903 114.554 0.040 0.000 2.868 112 T HA 0.012 4.390 4.350 0.048 0.000 0.292 112 T C -0.038 174.686 174.700 0.039 0.000 1.028 112 T CA 0.464 62.588 62.100 0.040 0.000 1.059 112 T CB 0.572 69.458 68.868 0.029 0.000 0.991 112 T HN 0.235 8.495 8.240 0.033 0.000 0.531 113 L N 2.830 124.079 121.223 0.044 0.000 2.701 113 L HA 0.289 4.648 4.340 0.031 0.000 0.238 113 L C -0.279 176.608 176.870 0.029 0.000 1.106 113 L CA 0.310 55.174 54.840 0.040 0.000 0.898 113 L CB 1.798 43.896 42.059 0.064 0.000 1.188 113 L HN 0.600 8.857 8.230 0.046 0.000 0.508 114 D N -1.091 119.325 120.400 0.026 0.000 2.894 114 D HA 0.191 4.842 4.640 0.019 0.000 0.273 114 D C -1.037 175.273 176.300 0.016 0.000 1.328 114 D CA 0.154 54.166 54.000 0.020 0.000 0.845 114 D CB -0.236 40.576 40.800 0.020 0.000 1.072 114 D HN -0.762 7.625 8.370 0.029 0.000 0.484 115 Q N -1.298 118.511 119.800 0.015 0.000 2.721 115 Q HA 0.080 4.427 4.340 0.011 0.000 0.282 115 Q C -2.142 173.864 176.000 0.010 0.000 0.932 115 Q CA -0.407 55.403 55.803 0.012 0.000 0.816 115 Q CB 2.464 31.210 28.738 0.013 0.000 1.506 115 Q HN -0.603 7.610 8.270 0.016 0.067 0.399 116 I N 0.631 121.206 120.570 0.008 0.000 4.389 116 I HA 0.178 4.351 4.170 0.005 0.000 0.227 116 I C -0.598 175.523 176.117 0.007 0.000 1.528 116 I CA -1.054 60.250 61.300 0.006 0.000 1.068 116 I CB 0.801 38.803 38.000 0.004 0.000 1.669 116 I HN -0.040 8.175 8.210 0.008 0.000 0.686 117 K N 0.492 120.896 120.400 0.005 0.000 4.361 117 K HA -0.200 4.123 4.320 0.005 0.000 0.294 117 K C -1.655 174.950 176.600 0.008 0.000 0.970 117 K CA 0.320 56.611 56.287 0.006 0.000 0.913 117 K CB -0.884 31.620 32.500 0.006 0.000 1.583 117 K HN 0.123 8.375 8.250 0.004 0.000 0.438 118 D N 0.094 120.499 120.400 0.008 0.000 2.414 118 D HA 0.259 4.907 4.640 0.014 0.000 0.232 118 D C -0.937 175.371 176.300 0.013 0.000 1.070 118 D CA -1.921 52.086 54.000 0.012 0.000 0.839 118 D CB 0.366 41.173 40.800 0.012 0.000 1.079 118 D HN -0.188 8.185 8.370 0.006 0.000 0.521 119 P HA 0.016 4.442 4.420 0.011 0.000 0.277 119 P C -0.550 176.761 177.300 0.017 0.000 1.276 119 P CA -1.023 62.084 63.100 0.013 0.000 0.788 119 P CB 0.849 32.556 31.700 0.011 0.000 1.114 120 L N 0.089 121.321 121.223 0.015 0.000 2.288 120 L HA 0.190 4.546 4.340 0.026 0.000 0.283 120 L C -0.660 176.220 176.870 0.016 0.000 1.072 120 L CA -0.234 54.617 54.840 0.019 0.000 0.862 120 L CB -1.891 40.178 42.059 0.016 0.000 1.245 120 L HN 0.146 8.384 8.230 0.012 0.000 0.432 121 D N 3.753 124.164 120.400 0.019 0.000 2.886 121 D HA 0.221 4.865 4.640 0.007 0.000 0.355 121 D C -1.137 175.168 176.300 0.009 0.000 1.274 121 D CA -0.347 53.660 54.000 0.012 0.000 0.836 121 D CB 1.226 42.033 40.800 0.013 0.000 1.109 121 D HN 0.277 8.663 8.370 0.026 0.000 0.488 122 I N -5.209 115.365 120.570 0.006 0.000 2.689 122 I HA 0.674 4.939 4.170 -0.021 -0.107 0.299 122 I C -1.416 174.683 176.117 -0.030 0.000 1.059 122 I CA -1.812 59.481 61.300 -0.012 0.000 1.055 122 I CB 3.701 41.710 38.000 0.014 0.000 1.243 122 I HN -0.585 7.631 8.210 0.010 0.000 0.425 123 T N 5.774 120.294 114.554 -0.057 0.000 2.863 123 T HA 0.373 4.697 4.350 -0.043 0.000 0.285 123 T C -1.059 173.591 174.700 -0.085 0.000 1.009 123 T CA -0.777 61.289 62.100 -0.057 0.000 0.989 123 T CB 2.481 71.320 68.868 -0.048 0.000 1.004 123 T HN 0.820 8.914 8.240 -0.075 0.101 0.455 124 c N 5.305 123.862 118.600 -0.071 0.000 2.411 124 c HA 0.734 5.477 4.570 -0.112 -0.240 0.330 124 c C -0.061 173.992 174.090 -0.062 0.000 1.224 124 c CA -1.950 54.330 56.329 -0.081 0.000 1.770 124 c CB 2.504 44.972 42.510 -0.070 0.000 2.297 124 c HN 0.774 8.970 8.230 -0.056 0.000 0.507 125 N N 1.687 120.351 118.700 -0.060 0.000 2.517 125 N HA 0.065 4.783 4.740 -0.037 0.000 0.285 125 N C -1.523 173.968 175.510 -0.030 0.000 1.528 125 N CA -0.245 52.780 53.050 -0.042 0.000 0.892 125 N CB 0.794 39.256 38.487 -0.042 0.000 1.356 125 N HN 0.273 8.610 8.380 -0.072 0.000 0.495 126 E N -3.195 116.988 120.200 -0.027 0.000 9.216 126 E HA -0.489 3.859 4.350 -0.004 0.000 0.459 126 E C -2.264 174.335 176.600 -0.002 0.000 1.406 126 E CA 1.525 57.919 56.400 -0.010 0.000 2.442 126 E CB -0.364 29.331 29.700 -0.008 0.000 1.033 126 E HN -0.286 8.052 8.360 -0.036 0.000 0.376 127 V N -0.003 119.918 119.914 0.012 0.000 2.487 127 V HA 0.125 4.252 4.120 0.011 0.000 0.298 127 V C -0.748 175.352 176.094 0.010 0.000 1.028 127 V CA -1.134 61.176 62.300 0.016 0.000 0.860 127 V CB 2.170 34.013 31.823 0.033 0.000 0.991 127 V HN -0.074 8.126 8.190 0.016 0.000 0.427 128 Q N 7.375 127.179 119.800 0.007 0.000 2.307 128 Q HA -0.087 4.255 4.340 0.003 0.000 0.261 128 Q C 0.342 176.345 176.000 0.005 0.000 1.051 128 Q CA 0.918 56.724 55.803 0.004 0.000 0.911 128 Q CB -0.026 28.713 28.738 0.002 0.000 1.227 128 Q HN 0.491 8.765 8.270 0.006 0.000 0.418 129 G N 4.448 113.250 108.800 0.003 0.000 2.798 129 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.167 129 G HA3 -0.276 3.685 3.960 0.002 0.000 0.167 129 G C -2.087 172.812 174.900 -0.002 0.000 1.082 129 G CA -0.105 44.995 45.100 0.001 0.000 0.905 129 G HN 0.458 8.750 8.290 0.003 0.000 0.514 130 V N 0.000 119.913 119.914 -0.002 0.000 2.409 130 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 130 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 130 V CB 0.000 31.824 31.823 0.001 0.000 1.184 130 V HN 0.000 8.190 8.190 0.000 0.000 0.556