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 2ava_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKETIDKVS DIVKEKLALG ADVVVTADSE FSKLGADSLD TVEIVMNLEE DATA SEQUENCE EFGINVDEDK AQDISTIQQA ADVIEGLLEK KA 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 A HA 0.000 4.297 4.320 -0.038 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 K N 1.514 121.904 120.400 -0.017 0.000 2.436 2 K HA -0.048 4.272 4.320 -0.000 0.000 0.275 2 K C 1.216 177.822 176.600 0.010 0.000 0.999 2 K CA -0.542 55.744 56.287 -0.002 0.000 0.980 2 K CB 0.754 33.254 32.500 0.000 0.000 0.919 2 K HN 0.391 8.781 8.250 -0.029 -0.158 0.484 3 K N 3.750 124.158 120.400 0.014 0.000 2.113 3 K HA -0.462 3.870 4.320 0.021 0.000 0.208 3 K C 1.768 178.389 176.600 0.035 0.000 1.047 3 K CA 4.277 60.577 56.287 0.021 0.000 0.928 3 K CB -0.262 32.248 32.500 0.018 0.000 0.716 3 K HN 0.555 8.811 8.250 0.011 0.000 0.446 4 E N -2.976 117.248 120.200 0.039 0.000 2.085 4 E HA -0.261 4.119 4.350 0.050 0.000 0.194 4 E C 1.949 178.611 176.600 0.104 0.000 0.994 4 E CA 3.067 59.503 56.400 0.059 0.000 0.801 4 E CB -1.293 28.441 29.700 0.057 0.000 0.743 4 E HN 0.517 8.878 8.360 0.030 0.017 0.453 5 T N 1.624 116.235 114.554 0.095 0.000 2.896 5 T HA -0.204 4.336 4.350 0.316 0.000 0.263 5 T C 1.757 176.533 174.700 0.125 0.000 1.050 5 T CA 3.865 66.044 62.100 0.133 0.000 1.140 5 T CB -0.162 68.679 68.868 -0.045 0.000 0.877 5 T HN -0.520 7.645 8.240 0.053 0.107 0.457 6 I N 2.273 122.879 120.570 0.061 0.000 2.226 6 I HA -0.547 3.648 4.170 0.041 0.000 0.245 6 I C 1.458 177.612 176.117 0.061 0.000 1.100 6 I CA 4.641 65.970 61.300 0.049 0.000 1.374 6 I CB -0.518 37.501 38.000 0.030 0.000 1.057 6 I HN -0.143 8.017 8.210 0.043 0.076 0.413 7 D N -0.388 120.049 120.400 0.061 0.000 2.144 7 D HA -0.199 4.462 4.640 0.036 0.000 0.200 7 D C 2.444 178.773 176.300 0.049 0.000 0.978 7 D CA 3.452 57.480 54.000 0.046 0.000 0.833 7 D CB 0.156 40.976 40.800 0.034 0.000 0.961 7 D HN -0.013 8.394 8.370 0.061 0.000 0.470 8 K N -0.204 120.250 120.400 0.090 0.000 1.985 8 K HA -0.246 4.059 4.320 -0.025 0.000 0.210 8 K C 2.429 179.068 176.600 0.064 0.000 1.047 8 K CA 2.785 59.105 56.287 0.054 0.000 0.932 8 K CB -0.154 32.407 32.500 0.101 0.000 0.716 8 K HN -0.740 7.506 8.250 0.127 0.080 0.439 9 V N -1.565 118.467 119.914 0.195 0.000 2.282 9 V HA -0.516 3.700 4.120 0.159 0.000 0.249 9 V C 1.598 177.705 176.094 0.023 0.000 1.057 9 V CA 3.973 66.351 62.300 0.129 0.000 1.032 9 V CB -0.675 31.206 31.823 0.096 0.000 0.645 9 V HN 0.044 8.408 8.190 0.290 0.000 0.447 10 S N -2.746 112.971 115.700 0.029 0.000 2.419 10 S HA -0.432 4.046 4.470 0.014 0.000 0.235 10 S C 1.344 175.948 174.600 0.006 0.000 1.019 10 S CA 3.099 61.309 58.200 0.018 0.000 0.982 10 S CB -0.409 62.808 63.200 0.029 0.000 0.789 10 S HN -0.387 7.953 8.310 0.049 0.000 0.490 11 D N 2.887 123.285 120.400 -0.003 0.000 2.103 11 D HA -0.118 4.516 4.640 -0.011 0.000 0.199 11 D C 1.732 178.015 176.300 -0.030 0.000 0.978 11 D CA 2.458 56.446 54.000 -0.019 0.000 0.829 11 D CB 0.039 40.818 40.800 -0.035 0.000 0.981 11 D HN -0.586 7.619 8.370 0.004 0.167 0.464 12 I N -0.260 120.284 120.570 -0.043 0.000 2.248 12 I HA -0.442 3.695 4.170 -0.056 0.000 0.248 12 I C 2.124 178.221 176.117 -0.034 0.000 1.107 12 I CA 3.569 64.839 61.300 -0.050 0.000 1.373 12 I CB -0.193 37.773 38.000 -0.058 0.000 1.055 12 I HN -0.461 7.650 8.210 -0.041 0.075 0.418 13 V N -1.699 118.198 119.914 -0.027 0.000 2.379 13 V HA -0.574 3.546 4.120 -0.001 0.000 0.245 13 V C 1.620 177.721 176.094 0.013 0.000 1.044 13 V CA 4.391 66.690 62.300 -0.001 0.000 1.036 13 V CB -0.628 31.208 31.823 0.021 0.000 0.664 13 V HN -0.622 7.532 8.190 -0.031 0.018 0.453 14 K N -1.255 119.149 120.400 0.007 0.000 2.057 14 K HA -0.313 4.016 4.320 0.016 0.000 0.207 14 K C 3.026 179.627 176.600 0.002 0.000 1.049 14 K CA 3.119 59.411 56.287 0.008 0.000 0.931 14 K CB -0.670 31.832 32.500 0.004 0.000 0.714 14 K HN -0.780 7.386 8.250 0.001 0.086 0.440 15 E N -1.917 118.278 120.200 -0.008 0.000 2.209 15 E HA -0.289 4.055 4.350 -0.010 0.000 0.196 15 E C 2.268 178.866 176.600 -0.004 0.000 0.993 15 E CA 2.740 59.134 56.400 -0.011 0.000 0.819 15 E CB -0.518 29.169 29.700 -0.022 0.000 0.745 15 E HN 0.039 8.392 8.360 -0.013 0.000 0.477 16 K N -1.611 118.790 120.400 0.001 0.000 2.074 16 K HA -0.222 4.101 4.320 0.005 0.000 0.209 16 K C 1.443 178.050 176.600 0.010 0.000 1.048 16 K CA 2.336 58.629 56.287 0.009 0.000 0.926 16 K CB -0.217 32.295 32.500 0.021 0.000 0.713 16 K HN -0.540 7.566 8.250 0.001 0.145 0.444 17 L N -8.349 112.881 121.223 0.011 0.000 3.168 17 L HA 0.337 4.682 4.340 0.009 0.000 0.277 17 L C -1.251 175.623 176.870 0.007 0.000 1.245 17 L CA -1.482 53.364 54.840 0.010 0.000 1.035 17 L CB -0.133 41.935 42.059 0.015 0.000 1.399 17 L HN -0.701 7.530 8.230 0.012 0.006 0.580 18 A N -1.089 121.733 122.820 0.003 0.000 2.108 18 A HA -0.323 3.995 4.320 -0.002 0.000 0.270 18 A C -1.519 176.066 177.584 0.002 0.000 1.390 18 A CA 0.836 52.873 52.037 0.001 0.000 0.729 18 A CB -0.876 18.123 19.000 -0.000 0.000 1.185 18 A HN -0.490 7.457 8.150 0.002 0.204 0.318 19 L N 2.411 123.636 121.223 0.003 0.000 2.183 19 L HA 0.115 4.458 4.340 0.005 0.000 0.253 19 L C 0.303 177.174 176.870 0.003 0.000 1.048 19 L CA -0.615 54.228 54.840 0.005 0.000 0.890 19 L CB 2.697 44.762 42.059 0.010 0.000 1.476 19 L HN -0.152 7.964 8.230 0.001 0.114 0.455 20 G N -3.615 105.188 108.800 0.005 0.000 2.144 20 G HA2 -0.211 3.752 3.960 0.005 0.000 0.218 20 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 20 G C -0.725 174.176 174.900 0.002 0.000 0.988 20 G CA 0.418 45.520 45.100 0.003 0.000 0.659 20 G HN 0.256 8.550 8.290 0.007 0.000 0.522 21 A N -0.303 122.519 122.820 0.002 0.000 1.997 21 A HA 0.010 4.330 4.320 0.001 0.000 0.214 21 A C -0.168 177.418 177.584 0.003 0.000 1.458 21 A CA 1.643 53.681 52.037 0.002 0.000 0.692 21 A CB 0.564 19.565 19.000 0.001 0.000 1.145 21 A HN -0.063 8.050 8.150 0.003 0.039 0.515 22 D N -1.597 118.805 120.400 0.004 0.000 2.538 22 D HA 0.118 4.760 4.640 0.004 0.000 0.231 22 D C -1.156 175.147 176.300 0.006 0.000 1.229 22 D CA -0.248 53.755 54.000 0.004 0.000 0.828 22 D CB 0.890 41.692 40.800 0.004 0.000 1.035 22 D HN 0.115 8.488 8.370 0.004 0.000 0.495 23 V N 0.579 120.497 119.914 0.007 0.000 2.815 23 V HA 0.108 4.234 4.120 0.009 0.000 0.314 23 V C -0.702 175.398 176.094 0.010 0.000 1.064 23 V CA -0.987 61.319 62.300 0.009 0.000 0.952 23 V CB 2.223 34.053 31.823 0.011 0.000 1.020 23 V HN -0.655 7.467 8.190 0.006 0.072 0.439 24 V N 4.016 123.937 119.914 0.012 0.000 2.498 24 V HA 0.110 4.236 4.120 0.011 0.000 0.279 24 V C -0.382 175.722 176.094 0.017 0.000 1.048 24 V CA -0.491 61.816 62.300 0.013 0.000 0.967 24 V CB 0.421 32.251 31.823 0.012 0.000 0.988 24 V HN 0.124 8.321 8.190 0.012 0.000 0.473 25 V N 7.044 126.968 119.914 0.017 0.000 2.481 25 V HA 0.250 4.385 4.120 0.025 0.000 0.286 25 V C -0.941 175.167 176.094 0.023 0.000 1.042 25 V CA -0.116 62.197 62.300 0.021 0.000 0.928 25 V CB 0.952 32.787 31.823 0.019 0.000 0.986 25 V HN 0.167 8.365 8.190 0.014 0.000 0.462 26 T N 2.412 116.984 114.554 0.029 0.000 2.916 26 T HA 0.270 4.635 4.350 0.025 0.000 0.305 26 T C -0.818 173.905 174.700 0.038 0.000 1.119 26 T CA -1.136 60.982 62.100 0.030 0.000 1.008 26 T CB 2.947 71.831 68.868 0.028 0.000 1.129 26 T HN -0.142 8.119 8.240 0.034 0.000 0.480 27 A N 1.411 124.252 122.820 0.035 0.000 2.119 27 A HA -0.106 4.242 4.320 0.046 0.000 0.216 27 A C -0.219 177.394 177.584 0.049 0.000 1.152 27 A CA 1.809 53.870 52.037 0.041 0.000 0.708 27 A CB -0.089 18.930 19.000 0.031 0.000 0.805 27 A HN 0.510 8.677 8.150 0.029 0.000 0.460 28 D N -4.755 115.670 120.400 0.041 0.000 2.350 28 D HA 0.017 4.683 4.640 0.043 0.000 0.213 28 D C -0.206 176.122 176.300 0.046 0.000 1.031 28 D CA 1.023 55.047 54.000 0.040 0.000 0.861 28 D CB 0.147 40.963 40.800 0.026 0.000 0.926 28 D HN 0.135 8.485 8.370 0.035 0.041 0.520 29 S N 0.387 116.119 115.700 0.055 0.000 2.670 29 S HA -0.153 4.341 4.470 0.041 0.000 0.328 29 S C 0.270 174.923 174.600 0.089 0.000 1.179 29 S CA 0.229 58.464 58.200 0.059 0.000 1.194 29 S CB -0.148 63.088 63.200 0.060 0.000 1.359 29 S HN -0.875 7.292 8.310 0.053 0.174 0.555 30 E N 8.695 128.926 120.200 0.052 0.000 2.614 30 E HA -0.237 4.150 4.350 0.063 0.000 0.245 30 E C 0.024 176.637 176.600 0.022 0.000 1.039 30 E CA 0.658 57.069 56.400 0.019 0.000 0.948 30 E CB -0.195 29.471 29.700 -0.056 0.000 0.937 30 E HN -0.267 8.111 8.360 0.029 0.000 0.498 31 F N 1.455 121.411 119.950 0.010 0.000 2.293 31 F HA -0.114 4.420 4.527 0.011 0.000 0.297 31 F C 0.430 176.236 175.800 0.009 0.000 1.089 31 F CA 1.199 59.206 58.000 0.011 0.000 1.377 31 F CB 0.460 39.469 39.000 0.015 0.000 1.051 31 F HN -0.005 8.501 8.300 0.343 0.000 0.511 32 S N 0.889 115.934 115.700 -1.092 0.000 2.410 32 S HA -0.016 4.170 4.470 -0.473 0.000 0.304 32 S C -0.702 173.686 174.600 -0.353 0.000 1.095 32 S CA -0.162 57.581 58.200 -0.763 0.000 1.089 32 S CB -0.319 62.274 63.200 -1.012 0.000 0.968 32 S HN -0.235 7.231 8.310 -1.375 0.020 0.480 33 K N 5.501 125.787 120.400 -0.189 0.000 2.805 33 K HA 0.213 4.461 4.320 -0.119 0.000 0.276 33 K C -1.568 174.991 176.600 -0.068 0.000 1.209 33 K CA -0.124 56.096 56.287 -0.113 0.000 1.065 33 K CB 0.047 32.496 32.500 -0.085 0.000 1.363 33 K HN -0.005 8.153 8.250 -0.155 0.000 0.546 34 L N 3.841 125.027 121.223 -0.061 0.000 2.528 34 L HA 0.211 4.534 4.340 -0.029 0.000 0.267 34 L C 1.467 178.318 176.870 -0.032 0.000 0.961 34 L CA 0.439 55.257 54.840 -0.037 0.000 0.866 34 L CB 2.342 44.385 42.059 -0.028 0.000 1.248 34 L HN 0.224 8.409 8.230 -0.075 0.000 0.404 35 G N 4.564 113.350 108.800 -0.024 0.000 2.498 35 G HA2 -0.238 3.708 3.960 -0.023 0.000 0.219 35 G HA3 -0.238 3.712 3.960 -0.017 0.000 0.219 35 G C -0.154 174.736 174.900 -0.016 0.000 1.119 35 G CA 1.583 46.671 45.100 -0.020 0.000 0.766 35 G HN 0.396 8.674 8.290 -0.021 0.000 0.552 36 A N -2.150 120.662 122.820 -0.014 0.000 2.431 36 A HA 0.283 4.597 4.320 -0.009 0.000 0.239 36 A C -1.249 176.330 177.584 -0.009 0.000 1.230 36 A CA -0.385 51.646 52.037 -0.009 0.000 0.928 36 A CB 0.757 19.754 19.000 -0.006 0.000 1.006 36 A HN -0.452 7.638 8.150 -0.014 0.051 0.520 37 D N -2.426 117.966 120.400 -0.014 0.000 2.689 37 D HA -0.285 4.342 4.640 -0.021 0.000 0.237 37 D C -0.349 175.950 176.300 -0.002 0.000 1.148 37 D CA 0.638 54.630 54.000 -0.013 0.000 0.656 37 D CB -1.280 39.514 40.800 -0.011 0.000 1.050 37 D HN -0.451 7.706 8.370 -0.019 0.201 0.426 38 S N -2.249 113.450 115.700 -0.000 0.000 2.446 38 S HA -0.111 4.363 4.470 0.007 0.000 0.225 38 S C 0.279 174.888 174.600 0.015 0.000 1.016 38 S CA 0.859 59.063 58.200 0.007 0.000 0.943 38 S CB 0.640 63.843 63.200 0.005 0.000 0.786 38 S HN -0.169 8.138 8.310 -0.004 0.000 0.508 39 L N 3.135 124.367 121.223 0.016 0.000 2.559 39 L HA -0.063 4.299 4.340 0.036 0.000 0.282 39 L C -0.118 176.780 176.870 0.047 0.000 1.232 39 L CA 0.260 55.121 54.840 0.035 0.000 0.885 39 L CB 0.154 42.236 42.059 0.038 0.000 1.131 39 L HN -0.631 7.576 8.230 0.006 0.027 0.498 40 D N 5.404 125.837 120.400 0.055 0.000 2.380 40 D HA 0.084 4.752 4.640 0.046 0.000 0.230 40 D C 0.280 176.627 176.300 0.078 0.000 1.154 40 D CA -0.315 53.717 54.000 0.054 0.000 0.859 40 D CB 1.322 42.146 40.800 0.039 0.000 1.045 40 D HN 0.163 8.565 8.370 0.054 0.000 0.495 41 T N 7.250 121.857 114.554 0.088 0.000 2.896 41 T HA -0.084 4.364 4.350 0.164 0.000 0.263 41 T C 1.699 176.441 174.700 0.070 0.000 1.050 41 T CA 2.312 64.482 62.100 0.117 0.000 1.140 41 T CB 0.102 69.050 68.868 0.134 0.000 0.877 41 T HN 0.363 8.646 8.240 0.072 0.000 0.457 42 V N 1.689 121.633 119.914 0.050 0.000 2.380 42 V HA -0.497 3.642 4.120 0.033 0.000 0.251 42 V C 1.940 178.049 176.094 0.025 0.000 1.063 42 V CA 4.863 67.183 62.300 0.034 0.000 1.055 42 V CB -0.574 31.265 31.823 0.027 0.000 0.657 42 V HN -0.352 7.962 8.190 0.050 -0.094 0.455 43 E N -1.462 118.754 120.200 0.027 0.000 2.107 43 E HA -0.205 4.152 4.350 0.012 0.000 0.191 43 E C 2.495 179.100 176.600 0.008 0.000 0.982 43 E CA 3.026 59.436 56.400 0.017 0.000 0.809 43 E CB -0.302 29.410 29.700 0.020 0.000 0.756 43 E HN 0.336 8.701 8.360 0.035 0.016 0.459 44 I N -0.365 120.212 120.570 0.011 0.000 2.193 44 I HA -0.282 3.867 4.170 -0.035 0.000 0.240 44 I C 2.184 178.280 176.117 -0.035 0.000 1.084 44 I CA 1.923 63.206 61.300 -0.028 0.000 1.365 44 I CB -0.854 37.112 38.000 -0.057 0.000 1.064 44 I HN -0.817 7.310 8.210 0.032 0.103 0.410 45 V N 1.065 120.971 119.914 -0.014 0.000 2.469 45 V HA -0.507 3.602 4.120 -0.018 0.000 0.251 45 V C 1.825 177.925 176.094 0.011 0.000 1.064 45 V CA 4.516 66.814 62.300 -0.003 0.000 1.066 45 V CB 0.114 31.946 31.823 0.015 0.000 0.667 45 V HN 0.261 8.455 8.190 0.007 0.000 0.461 46 M N -1.143 118.462 119.600 0.009 0.000 2.132 46 M HA -0.321 4.167 4.480 0.015 0.000 0.263 46 M C 2.372 178.676 176.300 0.005 0.000 1.065 46 M CA 3.490 58.795 55.300 0.010 0.000 1.122 46 M CB -0.966 31.638 32.600 0.006 0.000 1.365 46 M HN -0.481 7.795 8.290 0.008 0.019 0.411 47 N N 0.510 119.207 118.700 -0.006 0.000 2.043 47 N HA -0.363 4.359 4.740 -0.029 0.000 0.193 47 N C 2.348 177.849 175.510 -0.015 0.000 1.037 47 N CA 4.242 57.279 53.050 -0.023 0.000 0.851 47 N CB 0.101 38.567 38.487 -0.035 0.000 1.027 47 N HN -0.593 7.706 8.380 -0.008 0.076 0.422 48 L N -1.116 120.127 121.223 0.033 0.000 1.994 48 L HA -0.455 3.966 4.340 0.135 0.000 0.208 48 L C 1.787 178.803 176.870 0.242 0.000 1.071 48 L CA 3.706 58.654 54.840 0.181 0.000 0.745 48 L CB -0.430 41.755 42.059 0.210 0.000 0.892 48 L HN -0.126 8.113 8.230 0.015 0.000 0.431 49 E N -1.228 119.050 120.200 0.130 0.000 2.209 49 E HA -0.436 3.994 4.350 0.134 0.000 0.196 49 E C 2.491 179.140 176.600 0.081 0.000 0.993 49 E CA 3.227 59.689 56.400 0.104 0.000 0.819 49 E CB -0.153 29.578 29.700 0.052 0.000 0.745 49 E HN -0.140 8.270 8.360 0.083 0.000 0.477 50 E N -0.211 120.013 120.200 0.040 0.000 2.014 50 E HA -0.223 4.136 4.350 0.014 0.000 0.190 50 E C 2.101 178.688 176.600 -0.022 0.000 0.980 50 E CA 2.522 58.925 56.400 0.006 0.000 0.807 50 E CB -0.113 29.579 29.700 -0.014 0.000 0.770 50 E HN -0.235 7.923 8.360 0.034 0.222 0.451 51 E N -0.734 119.412 120.200 -0.089 0.000 2.033 51 E HA -0.300 3.957 4.350 -0.155 0.000 0.199 51 E C 2.647 179.127 176.600 -0.200 0.000 1.011 51 E CA 2.995 59.270 56.400 -0.208 0.000 0.815 51 E CB -0.026 29.441 29.700 -0.388 0.000 0.755 51 E HN 0.012 8.219 8.360 -0.084 0.103 0.451 52 F N -4.249 115.688 119.950 -0.022 0.000 2.365 52 F HA -0.201 4.315 4.527 -0.018 0.000 0.300 52 F C 0.720 176.511 175.800 -0.015 0.000 1.090 52 F CA 1.229 59.217 58.000 -0.019 0.000 1.408 52 F CB 0.515 39.501 39.000 -0.023 0.000 1.060 52 F HN -0.260 7.981 8.300 -0.100 0.000 0.534 53 G N 0.033 108.915 108.800 0.136 0.000 2.314 53 G HA2 -0.375 3.716 3.960 0.053 0.000 0.292 53 G HA3 -0.375 3.621 3.960 0.059 0.000 0.292 53 G C -0.561 174.387 174.900 0.079 0.000 1.059 53 G CA 0.398 45.545 45.100 0.078 0.000 0.982 53 G HN -0.230 7.959 8.290 0.109 0.167 0.505 54 I N -6.502 114.121 120.570 0.088 0.000 3.449 54 I HA 0.420 4.614 4.170 0.039 0.000 0.294 54 I C -1.915 174.221 176.117 0.032 0.000 1.163 54 I CA -3.130 58.200 61.300 0.051 0.000 1.010 54 I CB 2.607 40.627 38.000 0.033 0.000 1.307 54 I HN -0.499 7.778 8.210 0.112 0.000 0.518 55 N N 0.868 119.578 118.700 0.016 0.000 2.776 55 N HA 0.101 5.039 4.740 0.016 -0.189 0.245 55 N C -1.646 173.867 175.510 0.005 0.000 1.121 55 N CA -0.949 52.108 53.050 0.012 0.000 0.852 55 N CB 0.480 38.972 38.487 0.008 0.000 1.142 55 N HN 0.218 8.603 8.380 0.009 0.000 0.514 56 V N 0.969 120.888 119.914 0.008 0.000 2.732 56 V HA 0.147 4.266 4.120 -0.001 0.000 0.310 56 V C -1.546 174.552 176.094 0.008 0.000 1.053 56 V CA -1.720 60.582 62.300 0.003 0.000 0.957 56 V CB 3.037 34.860 31.823 0.000 0.000 1.018 56 V HN -0.143 8.290 8.190 0.014 -0.235 0.452 57 D N 2.564 122.968 120.400 0.007 0.000 2.268 57 D HA 0.130 4.776 4.640 0.011 0.000 0.249 57 D C 0.431 176.740 176.300 0.015 0.000 1.008 57 D CA -1.157 52.849 54.000 0.010 0.000 0.939 57 D CB 2.898 43.703 40.800 0.008 0.000 1.170 57 D HN -0.075 8.298 8.370 0.005 0.000 0.468 58 E N 3.106 123.316 120.200 0.017 0.000 2.097 58 E HA -0.312 4.054 4.350 0.027 0.000 0.196 58 E C 1.066 177.681 176.600 0.025 0.000 1.000 58 E CA 3.022 59.435 56.400 0.023 0.000 0.804 58 E CB -0.375 29.338 29.700 0.021 0.000 0.740 58 E HN 0.472 8.841 8.360 0.015 0.000 0.454 59 D N -0.505 119.906 120.400 0.019 0.000 2.218 59 D HA -0.217 4.605 4.640 0.020 -0.170 0.204 59 D C 1.288 177.600 176.300 0.020 0.000 0.976 59 D CA 2.698 56.708 54.000 0.018 0.000 0.853 59 D CB -0.163 40.645 40.800 0.013 0.000 0.939 59 D HN -0.379 8.154 8.370 0.016 -0.154 0.481 60 K N -2.839 117.572 120.400 0.018 0.000 2.379 60 K HA -0.001 4.330 4.320 0.017 0.000 0.194 60 K C -0.785 175.831 176.600 0.027 0.000 1.031 60 K CA -0.264 56.033 56.287 0.017 0.000 1.037 60 K CB 0.678 33.182 32.500 0.007 0.000 0.824 60 K HN -0.321 7.771 8.250 0.016 0.167 0.516 61 A N -2.618 120.223 122.820 0.036 0.000 2.676 61 A HA 0.385 4.741 4.320 0.061 0.000 0.297 61 A C -0.205 177.431 177.584 0.086 0.000 1.132 61 A CA -0.359 51.711 52.037 0.055 0.000 0.972 61 A CB -0.106 18.915 19.000 0.035 0.000 1.197 61 A HN -0.472 7.499 8.150 0.032 0.198 0.524 62 Q N -3.051 116.794 119.800 0.075 0.000 2.477 62 Q HA 0.041 4.434 4.340 0.088 0.000 0.252 62 Q C 0.488 176.529 176.000 0.068 0.000 0.869 62 Q CA 1.134 56.980 55.803 0.072 0.000 0.969 62 Q CB 1.010 29.774 28.738 0.043 0.000 1.144 62 Q HN -0.263 7.978 8.270 0.059 0.064 0.577 63 D N -0.094 120.342 120.400 0.059 0.000 2.892 63 D HA 0.128 4.784 4.640 0.026 0.000 0.291 63 D C -1.945 174.392 176.300 0.062 0.000 1.341 63 D CA 0.067 54.092 54.000 0.042 0.000 0.844 63 D CB 0.199 41.013 40.800 0.022 0.000 1.093 63 D HN -0.090 8.313 8.370 0.056 0.000 0.480 64 I N -0.352 120.293 120.570 0.126 0.000 2.395 64 I HA 0.137 4.370 4.170 0.105 0.000 0.289 64 I C -0.358 175.877 176.117 0.195 0.000 1.023 64 I CA -0.933 60.467 61.300 0.168 0.000 1.350 64 I CB -0.249 37.883 38.000 0.220 0.000 1.409 64 I HN -0.293 7.948 8.210 0.163 0.067 0.507 65 S N 6.438 122.216 115.700 0.130 0.000 2.632 65 S HA -0.096 4.393 4.470 0.032 0.000 0.254 65 S C 0.304 175.024 174.600 0.201 0.000 1.291 65 S CA -0.048 58.209 58.200 0.096 0.000 0.974 65 S CB 0.896 64.130 63.200 0.056 0.000 1.016 65 S HN 0.247 8.617 8.310 0.099 0.000 0.579 66 T N -0.039 114.595 114.554 0.133 0.000 2.595 66 T HA -0.165 4.356 4.350 0.286 0.000 0.339 66 T C 1.621 176.449 174.700 0.213 0.000 1.059 66 T CA 1.171 63.389 62.100 0.197 0.000 1.035 66 T CB 0.704 69.632 68.868 0.100 0.000 1.003 66 T HN 0.026 8.307 8.240 0.067 0.000 0.540 67 I N 1.321 122.001 120.570 0.185 0.000 2.300 67 I HA -0.512 3.696 4.170 0.063 0.000 0.252 67 I C 1.843 177.994 176.117 0.057 0.000 1.119 67 I CA 4.531 65.887 61.300 0.094 0.000 1.384 67 I CB -0.280 37.762 38.000 0.070 0.000 1.062 67 I HN 0.619 8.948 8.210 0.199 0.000 0.426 68 Q N -1.714 118.121 119.800 0.059 0.000 2.014 68 Q HA -0.462 3.893 4.340 0.025 0.000 0.207 68 Q C 2.846 178.862 176.000 0.026 0.000 0.993 68 Q CA 3.846 59.670 55.803 0.035 0.000 0.850 68 Q CB -0.809 27.949 28.738 0.033 0.000 0.916 68 Q HN 0.089 8.377 8.270 0.072 0.025 0.417 69 Q N -1.030 118.795 119.800 0.041 0.000 2.123 69 Q HA -0.212 4.136 4.340 0.014 0.000 0.199 69 Q C 2.164 178.176 176.000 0.019 0.000 0.966 69 Q CA 2.356 58.178 55.803 0.031 0.000 0.845 69 Q CB 0.022 28.788 28.738 0.045 0.000 0.907 69 Q HN -0.541 7.764 8.270 0.059 0.000 0.439 70 A N 0.380 123.222 122.820 0.036 0.000 1.865 70 A HA -0.462 3.856 4.320 -0.003 0.000 0.217 70 A C 1.398 178.943 177.584 -0.064 0.000 1.191 70 A CA 3.308 55.339 52.037 -0.010 0.000 0.623 70 A CB -0.761 18.215 19.000 -0.040 0.000 0.826 70 A HN 0.202 8.333 8.150 0.072 0.063 0.444 71 A N -2.618 120.169 122.820 -0.056 0.000 1.908 71 A HA -0.418 3.811 4.320 -0.152 0.000 0.218 71 A C 1.529 179.045 177.584 -0.114 0.000 1.181 71 A CA 3.157 55.137 52.037 -0.095 0.000 0.627 71 A CB -0.838 18.137 19.000 -0.043 0.000 0.818 71 A HN 0.265 8.294 8.150 -0.022 0.108 0.445 72 D N -1.485 118.876 120.400 -0.066 0.000 2.117 72 D HA -0.231 4.371 4.640 -0.063 0.000 0.197 72 D C 2.134 178.389 176.300 -0.076 0.000 0.987 72 D CA 3.020 56.984 54.000 -0.060 0.000 0.829 72 D CB -0.131 40.651 40.800 -0.031 0.000 0.961 72 D HN -0.763 7.576 8.370 -0.041 0.007 0.460 73 V N 0.361 120.231 119.914 -0.073 0.000 2.237 73 V HA -0.447 3.641 4.120 -0.054 0.000 0.245 73 V C 2.232 178.255 176.094 -0.119 0.000 1.046 73 V CA 3.828 66.084 62.300 -0.073 0.000 1.007 73 V CB -0.254 31.538 31.823 -0.051 0.000 0.638 73 V HN -0.219 7.836 8.190 -0.060 0.099 0.445 74 I N -1.065 119.392 120.570 -0.189 0.000 2.248 74 I HA -0.616 3.418 4.170 -0.227 0.000 0.248 74 I C 1.918 177.865 176.117 -0.284 0.000 1.107 74 I CA 4.147 65.266 61.300 -0.303 0.000 1.373 74 I CB -0.373 37.264 38.000 -0.605 0.000 1.055 74 I HN -0.374 7.726 8.210 -0.184 0.000 0.418 75 E N -1.048 119.010 120.200 -0.237 0.000 2.049 75 E HA -0.464 3.771 4.350 -0.191 0.000 0.198 75 E C 3.080 179.614 176.600 -0.110 0.000 1.007 75 E CA 3.442 59.743 56.400 -0.166 0.000 0.809 75 E CB -0.485 29.146 29.700 -0.114 0.000 0.749 75 E HN -0.218 7.993 8.360 -0.223 0.015 0.450 76 G N -1.130 107.617 108.800 -0.089 0.000 2.432 76 G HA2 -0.218 3.713 3.960 -0.049 0.000 0.219 76 G HA3 -0.218 3.712 3.960 -0.051 0.000 0.219 76 G C 0.953 175.819 174.900 -0.056 0.000 1.135 76 G CA 1.625 46.690 45.100 -0.060 0.000 0.767 76 G HN -0.488 7.746 8.290 -0.093 0.000 0.550 77 L N -1.213 119.966 121.223 -0.074 0.000 2.478 77 L HA -0.140 4.176 4.340 -0.039 0.000 0.223 77 L C 0.366 177.206 176.870 -0.050 0.000 1.140 77 L CA 0.973 55.779 54.840 -0.057 0.000 0.842 77 L CB 0.117 42.138 42.059 -0.063 0.000 0.953 77 L HN -0.663 7.388 8.230 -0.098 0.120 0.452 78 L N -3.763 117.418 121.223 -0.070 0.000 2.529 78 L HA -0.085 4.244 4.340 -0.019 0.000 0.223 78 L C 1.131 177.986 176.870 -0.024 0.000 1.113 78 L CA 1.186 56.000 54.840 -0.043 0.000 0.861 78 L CB 0.057 42.074 42.059 -0.069 0.000 1.012 78 L HN -0.402 7.585 8.230 -0.095 0.187 0.461 79 E N -0.038 120.144 120.200 -0.029 0.000 2.047 79 E HA -0.252 4.088 4.350 -0.016 0.000 0.191 79 E C 1.005 177.599 176.600 -0.010 0.000 0.987 79 E CA 2.459 58.847 56.400 -0.019 0.000 0.799 79 E CB 0.251 29.938 29.700 -0.021 0.000 0.752 79 E HN -0.308 7.858 8.360 -0.040 0.170 0.449 80 K N -5.125 115.269 120.400 -0.010 0.000 2.435 80 K HA 0.118 4.436 4.320 -0.003 0.000 0.199 80 K C -0.180 176.419 176.600 -0.002 0.000 1.153 80 K CA -0.836 55.448 56.287 -0.005 0.000 0.974 80 K CB 0.636 33.132 32.500 -0.006 0.000 0.997 80 K HN -0.377 7.864 8.250 -0.015 0.000 0.547 81 K N -1.149 119.249 120.400 -0.004 0.000 3.156 81 K HA -0.470 4.028 4.320 0.000 -0.177 0.266 81 K C -1.475 175.128 176.600 0.004 0.000 0.966 81 K CA 0.839 57.127 56.287 0.003 0.000 0.719 81 K CB -1.681 30.826 32.500 0.012 0.000 1.333 81 K HN -0.130 8.114 8.250 -0.010 0.000 0.468 82 A N 0.000 122.820 122.820 0.000 0.000 2.254 82 A HA 0.000 4.380 4.320 0.004 -0.058 0.244 82 A CA 0.000 52.038 52.037 0.001 0.000 0.836 82 A CB 0.000 19.000 19.000 0.001 0.000 0.831 82 A HN 0.000 8.145 8.150 -0.003 0.003 0.486