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 1j5e_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3 K C 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 0.001 0.000 1.064 4 I N 2.023 122.593 120.570 0.000 0.000 2.306 4 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 4 I C 0.245 176.362 176.117 0.000 0.000 1.036 4 I CA -0.603 60.697 61.300 -0.000 0.000 1.221 4 I CB 0.792 38.791 38.000 -0.001 0.000 1.385 4 I HN 0.165 8.375 8.210 -0.000 0.000 0.472 5 R N 8.052 128.552 120.500 0.000 0.000 2.248 5 R HA 0.461 4.801 4.340 -0.000 0.000 0.328 5 R C -0.840 175.461 176.300 0.001 0.000 1.067 5 R CA -0.306 55.795 56.100 0.001 0.000 0.924 5 R CB 0.392 30.693 30.300 0.002 0.000 1.013 5 R HN 0.575 8.845 8.270 -0.000 0.000 0.454 6 I N 3.461 124.032 120.570 0.001 0.000 2.460 6 I HA 0.376 4.546 4.170 -0.000 0.000 0.298 6 I C -0.080 176.038 176.117 0.002 0.000 0.989 6 I CA -0.741 60.559 61.300 -0.000 0.000 1.173 6 I CB 1.760 39.759 38.000 -0.001 0.000 1.338 6 I HN 0.407 8.617 8.210 -0.000 0.000 0.456 7 K N 6.413 126.813 120.400 0.001 0.000 2.579 7 K HA 0.568 4.888 4.320 -0.000 0.000 0.250 7 K C -1.626 174.974 176.600 0.000 0.000 0.952 7 K CA -0.500 55.789 56.287 0.004 0.000 0.857 7 K CB 1.588 34.090 32.500 0.005 0.000 1.123 7 K HN 0.593 8.843 8.250 -0.000 0.000 0.433 8 L N 5.267 126.492 121.223 0.004 0.000 2.307 8 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 8 L C -0.218 176.657 176.870 0.008 0.000 1.023 8 L CA -0.741 54.098 54.840 -0.001 0.000 0.810 8 L CB 1.318 43.376 42.059 -0.002 0.000 1.231 8 L HN 0.572 8.802 8.230 -0.000 0.000 0.423 9 R N 2.432 122.926 120.500 -0.010 0.000 2.621 9 R HA 0.911 5.251 4.340 -0.000 0.000 0.292 9 R C -0.768 175.500 176.300 -0.054 0.000 0.969 9 R CA -0.748 55.352 56.100 -0.000 0.000 0.887 9 R CB 2.151 32.448 30.300 -0.005 0.000 1.180 9 R HN 0.624 8.894 8.270 -0.000 0.000 0.450 10 G N 1.015 109.808 108.800 -0.012 0.000 2.660 10 G HA2 0.384 4.344 3.960 -0.000 0.000 0.290 10 G HA3 0.384 4.344 3.960 -0.000 0.000 0.290 10 G C -0.703 174.253 174.900 0.094 0.000 1.432 10 G CA -0.948 44.098 45.100 -0.089 0.000 0.807 10 G HN 0.545 8.835 8.290 -0.000 0.000 0.485 11 F N -0.833 119.135 119.950 0.030 0.000 2.387 11 F HA 0.165 4.692 4.527 -0.000 0.000 0.294 11 F C 1.141 176.893 175.800 -0.080 0.000 1.093 11 F CA -0.079 57.954 58.000 0.055 0.000 1.420 11 F CB 0.765 39.795 39.000 0.049 0.000 1.086 11 F HN 0.186 8.486 8.300 -0.000 0.000 0.531 12 D N 0.468 120.909 120.400 0.068 0.000 2.249 12 D HA -0.020 4.620 4.640 -0.000 0.000 0.246 12 D C 0.823 176.997 176.300 -0.210 0.000 1.114 12 D CA -0.120 53.848 54.000 -0.053 0.000 0.854 12 D CB 0.653 41.438 40.800 -0.024 0.000 1.132 12 D HN 0.311 8.681 8.370 -0.000 0.000 0.461 13 H N 3.080 121.923 119.070 -0.379 0.000 2.562 13 H HA 0.095 4.651 4.556 -0.000 0.000 0.272 13 H C 0.047 175.309 175.328 -0.111 0.000 1.019 13 H CA 0.409 56.271 56.048 -0.310 0.000 1.160 13 H CB 0.405 30.044 29.762 -0.204 0.000 1.334 13 H HN 0.357 8.637 8.280 -0.000 0.000 0.611 14 K N -0.432 119.657 120.400 -0.518 0.000 2.403 14 K HA 0.030 4.350 4.320 -0.000 0.000 0.199 14 K C 1.816 178.298 176.600 -0.196 0.000 1.199 14 K CA 0.538 56.577 56.287 -0.414 0.000 0.924 14 K CB 0.332 32.595 32.500 -0.395 0.000 1.137 14 K HN 0.009 8.259 8.250 -0.000 0.000 0.510 15 T N 1.551 116.016 114.554 -0.150 0.000 3.077 15 T HA 0.061 4.411 4.350 -0.000 0.000 0.269 15 T C 1.392 176.046 174.700 -0.076 0.000 1.146 15 T CA 0.718 62.764 62.100 -0.090 0.000 1.091 15 T CB 0.032 68.861 68.868 -0.065 0.000 0.892 15 T HN 0.058 8.298 8.240 -0.000 0.000 0.533 16 L N -0.763 120.409 121.223 -0.085 0.000 2.453 16 L HA 0.183 4.523 4.340 -0.000 0.000 0.190 16 L C 2.277 179.122 176.870 -0.042 0.000 1.093 16 L CA 0.425 55.235 54.840 -0.049 0.000 0.834 16 L CB -0.384 41.661 42.059 -0.023 0.000 1.090 16 L HN 0.043 8.273 8.230 -0.000 0.000 0.489 17 D N 0.872 121.240 120.400 -0.054 0.000 2.228 17 D HA -0.174 4.466 4.640 -0.000 0.000 0.203 17 D C 1.876 178.151 176.300 -0.041 0.000 0.988 17 D CA 1.453 55.431 54.000 -0.037 0.000 0.864 17 D CB 0.348 41.120 40.800 -0.047 0.000 0.928 17 D HN 0.328 8.698 8.370 -0.000 0.000 0.469 18 A N 0.477 123.262 122.820 -0.058 0.000 1.835 18 A HA -0.096 4.224 4.320 -0.000 0.000 0.213 18 A C 2.292 179.855 177.584 -0.034 0.000 1.210 18 A CA 1.587 53.596 52.037 -0.047 0.000 0.605 18 A CB -0.844 18.123 19.000 -0.056 0.000 0.860 18 A HN 0.201 8.351 8.150 -0.000 0.000 0.447 19 S N 0.048 115.726 115.700 -0.037 0.000 2.444 19 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 19 S C 2.192 176.780 174.600 -0.021 0.000 1.042 19 S CA 2.494 60.676 58.200 -0.029 0.000 1.132 19 S CB -0.835 62.346 63.200 -0.033 0.000 1.099 19 S HN 1.154 9.464 8.310 -0.000 0.000 0.417 20 A N 0.602 123.412 122.820 -0.017 0.000 2.084 20 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 20 A C 2.154 179.734 177.584 -0.007 0.000 1.161 20 A CA 2.079 54.111 52.037 -0.009 0.000 0.653 20 A CB -0.867 18.132 19.000 -0.001 0.000 0.802 20 A HN 0.828 8.978 8.150 -0.000 0.000 0.457 21 Q N -0.466 119.328 119.800 -0.010 0.000 2.245 21 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 21 Q C 1.812 177.807 176.000 -0.008 0.000 0.955 21 Q CA 1.156 56.954 55.803 -0.008 0.000 0.870 21 Q CB -0.045 28.687 28.738 -0.010 0.000 0.945 21 Q HN 0.708 8.978 8.270 -0.000 0.000 0.461 22 K N 0.214 120.607 120.400 -0.012 0.000 2.002 22 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 22 K C 1.881 178.476 176.600 -0.008 0.000 1.048 22 K CA 1.301 57.582 56.287 -0.011 0.000 0.930 22 K CB -0.124 32.368 32.500 -0.013 0.000 0.714 22 K HN 0.162 8.412 8.250 -0.000 0.000 0.438 23 I N 0.983 121.548 120.570 -0.008 0.000 2.502 23 I HA -0.244 3.926 4.170 -0.000 0.000 0.258 23 I C 2.049 178.164 176.117 -0.004 0.000 1.172 23 I CA 1.158 62.454 61.300 -0.006 0.000 1.430 23 I CB -0.408 37.588 38.000 -0.006 0.000 1.086 23 I HN -0.059 8.151 8.210 -0.000 0.000 0.440 24 V N -0.320 119.592 119.914 -0.003 0.000 2.331 24 V HA -0.153 3.967 4.120 -0.000 0.000 0.242 24 V C 2.257 178.350 176.094 -0.002 0.000 1.034 24 V CA 1.396 63.695 62.300 -0.001 0.000 1.027 24 V CB -0.641 31.182 31.823 0.000 0.000 0.667 24 V HN 0.377 8.567 8.190 -0.000 0.000 0.457 25 E N 0.607 120.806 120.200 -0.003 0.000 2.110 25 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 25 E C 2.236 178.834 176.600 -0.003 0.000 0.988 25 E CA 1.218 57.617 56.400 -0.003 0.000 0.804 25 E CB -0.287 29.411 29.700 -0.004 0.000 0.745 25 E HN 0.592 8.952 8.360 -0.000 0.000 0.458 26 A N 1.900 124.718 122.820 -0.004 0.000 1.821 26 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 26 A C 2.438 180.021 177.584 -0.003 0.000 1.216 26 A CA 1.673 53.707 52.037 -0.004 0.000 0.615 26 A CB -1.089 17.908 19.000 -0.005 0.000 0.862 26 A HN 0.289 8.438 8.150 -0.000 0.000 0.450 27 A N -0.791 122.027 122.820 -0.003 0.000 2.194 27 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 27 A C 1.920 179.503 177.584 -0.002 0.000 1.162 27 A CA 1.344 53.380 52.037 -0.002 0.000 0.674 27 A CB -0.574 18.424 19.000 -0.002 0.000 0.789 27 A HN 0.517 8.667 8.150 -0.000 0.000 0.470 28 R N -0.547 119.952 120.500 -0.001 0.000 2.386 28 R HA 0.075 4.415 4.340 -0.000 0.000 0.216 28 R C 0.016 176.316 176.300 -0.001 0.000 1.119 28 R CA 0.374 56.474 56.100 -0.001 0.000 1.158 28 R CB -0.087 30.213 30.300 -0.000 0.000 1.057 28 R HN 0.500 8.770 8.270 -0.000 0.000 0.489 29 R N -1.255 119.245 120.500 -0.001 0.000 2.559 29 R HA 0.088 4.428 4.340 -0.000 0.000 0.448 29 R C -0.041 176.258 176.300 -0.001 0.000 0.953 29 R CA 0.095 56.195 56.100 -0.001 0.000 1.086 29 R CB 1.020 31.319 30.300 -0.002 0.000 1.491 29 R HN 0.106 8.376 8.270 -0.000 0.000 0.597 30 S N -2.654 113.046 115.700 -0.001 0.000 2.599 30 S HA 0.207 4.677 4.470 -0.000 0.000 0.217 30 S C 0.311 174.911 174.600 -0.001 0.000 0.852 30 S CA -0.110 58.089 58.200 -0.001 0.000 1.521 30 S CB 0.741 63.940 63.200 -0.002 0.000 1.269 30 S HN 0.351 8.661 8.310 -0.000 0.000 0.607 31 G N 1.167 109.967 108.800 -0.001 0.000 2.896 31 G HA2 0.777 4.737 3.960 -0.000 0.000 0.247 31 G HA3 0.777 4.737 3.960 -0.000 0.000 0.247 31 G C 0.306 175.206 174.900 -0.000 0.000 1.187 31 G CA 0.108 45.207 45.100 -0.001 0.000 0.837 31 G HN 0.716 9.006 8.290 -0.000 0.000 0.559 32 A N -0.842 121.978 122.820 0.000 0.000 2.802 32 A HA 0.430 4.750 4.320 -0.000 0.000 0.204 32 A C 1.276 178.860 177.584 0.001 0.000 1.677 32 A CA 1.683 53.720 52.037 0.001 0.000 1.023 32 A CB -0.418 18.583 19.000 0.001 0.000 1.619 32 A HN 0.597 8.747 8.150 -0.000 0.000 0.751 33 Q N -1.557 118.244 119.800 0.001 0.000 2.118 33 Q HA 0.435 4.776 4.340 -0.000 0.000 0.219 33 Q C -1.179 174.822 176.000 0.002 0.000 0.794 33 Q CA 0.125 55.928 55.803 0.001 0.000 1.035 33 Q CB 0.314 29.053 28.738 0.002 0.000 1.177 33 Q HN 0.713 8.983 8.270 -0.000 0.000 0.478 34 V N 0.174 120.089 119.914 0.002 0.000 3.627 34 V HA -0.260 3.860 4.120 -0.000 0.000 0.518 34 V C 0.577 176.673 176.094 0.003 0.000 0.682 34 V CA 1.020 63.322 62.300 0.002 0.000 2.073 34 V CB -0.782 31.043 31.823 0.002 0.000 2.489 34 V HN 0.370 8.560 8.190 -0.000 0.000 0.513 35 S N 2.514 118.217 115.700 0.004 0.000 2.754 35 S HA 0.432 4.902 4.470 -0.000 0.000 0.223 35 S C 0.954 175.558 174.600 0.006 0.000 0.951 35 S CA 0.947 59.150 58.200 0.005 0.000 0.954 35 S CB -0.235 62.968 63.200 0.005 0.000 0.780 35 S HN 2.346 10.656 8.310 -0.000 0.000 0.509 36 G N 3.402 112.206 108.800 0.006 0.000 2.797 36 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 36 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 36 G C -2.954 171.952 174.900 0.010 0.000 1.452 36 G CA -1.084 44.021 45.100 0.008 0.000 0.986 36 G HN 0.166 8.456 8.290 -0.000 0.000 0.595 37 P HA 0.256 4.676 4.420 -0.000 0.000 0.267 37 P C 0.790 178.101 177.300 0.019 0.000 1.328 37 P CA -0.013 63.095 63.100 0.014 0.000 0.990 37 P CB -0.282 31.426 31.700 0.014 0.000 1.168 38 I N 3.362 123.943 120.570 0.018 0.000 2.496 38 I HA 0.228 4.398 4.170 -0.000 0.000 0.285 38 I C -1.266 174.868 176.117 0.028 0.000 1.080 38 I CA -2.454 58.858 61.300 0.021 0.000 1.404 38 I CB 0.283 38.292 38.000 0.016 0.000 1.403 38 I HN 0.084 8.294 8.210 -0.000 0.000 0.539 39 P HA -0.115 4.305 4.420 -0.000 0.000 0.207 39 P C 0.076 177.401 177.300 0.042 0.000 0.938 39 P CA 0.533 63.660 63.100 0.045 0.000 0.948 39 P CB 0.276 32.002 31.700 0.044 0.000 0.643 40 L N -3.365 117.877 121.223 0.032 0.000 1.161 40 L HA -0.034 4.306 4.340 -0.000 0.000 0.421 40 L C -2.426 174.455 176.870 0.018 0.000 1.003 40 L CA -1.153 53.701 54.840 0.024 0.000 1.159 40 L CB -1.241 40.834 42.059 0.026 0.000 1.272 40 L HN 0.244 8.474 8.230 -0.000 0.000 0.727 41 P HA 0.005 4.425 4.420 -0.000 0.000 0.266 41 P C -0.334 176.948 177.300 -0.029 0.000 1.180 41 P CA 0.270 63.361 63.100 -0.014 0.000 0.765 41 P CB 0.384 32.076 31.700 -0.014 0.000 0.806 42 T N 3.316 117.828 114.554 -0.071 0.000 2.875 42 T HA 0.329 4.679 4.350 -0.000 0.000 0.284 42 T C 0.420 175.064 174.700 -0.094 0.000 0.995 42 T CA -0.567 61.453 62.100 -0.134 0.000 1.060 42 T CB 0.787 69.471 68.868 -0.307 0.000 0.967 42 T HN 0.271 8.511 8.240 -0.000 0.000 0.476 43 R N 2.165 122.629 120.500 -0.061 0.000 2.246 43 R HA 0.511 4.851 4.340 -0.000 0.000 0.332 43 R C -0.941 175.340 176.300 -0.032 0.000 0.974 43 R CA -0.513 55.566 56.100 -0.034 0.000 0.837 43 R CB 1.206 31.504 30.300 -0.002 0.000 1.145 43 R HN 0.373 8.643 8.270 -0.000 0.000 0.467 44 V N 4.573 124.456 119.914 -0.051 0.000 2.481 44 V HA 0.381 4.500 4.120 -0.000 0.000 0.286 44 V C 0.339 176.391 176.094 -0.069 0.000 1.042 44 V CA -0.758 61.514 62.300 -0.048 0.000 0.928 44 V CB 1.538 33.326 31.823 -0.057 0.000 0.986 44 V HN 0.550 8.740 8.190 -0.000 0.000 0.462 45 R N 4.316 124.778 120.500 -0.063 0.000 2.310 45 R HA 0.523 4.863 4.340 -0.000 0.000 0.324 45 R C -0.595 175.526 176.300 -0.298 0.000 0.955 45 R CA -0.728 55.255 56.100 -0.194 0.000 0.830 45 R CB 1.518 31.753 30.300 -0.108 0.000 1.154 45 R HN 0.536 8.806 8.270 -0.000 0.000 0.458 46 R N 2.620 122.866 120.500 -0.424 0.000 2.428 46 R HA 0.450 4.790 4.340 -0.000 0.000 0.294 46 R C -0.383 175.557 176.300 -0.599 0.000 1.000 46 R CA -0.577 55.320 56.100 -0.339 0.000 0.960 46 R CB 0.599 30.731 30.300 -0.280 0.000 1.076 46 R HN 0.360 8.630 8.270 -0.000 0.000 0.475 47 F N 0.153 120.129 119.950 0.044 0.000 2.610 47 F HA 0.255 4.782 4.527 -0.000 0.000 0.355 47 F C 0.177 176.048 175.800 0.118 0.000 1.140 47 F CA -0.583 57.476 58.000 0.098 0.000 1.037 47 F CB 1.821 40.925 39.000 0.175 0.000 1.287 47 F HN 0.159 8.459 8.300 -0.000 0.000 0.457 48 T N 3.712 118.380 114.554 0.190 0.000 2.733 48 T HA 0.588 4.938 4.350 -0.000 0.000 0.294 48 T C -0.168 174.633 174.700 0.167 0.000 0.956 48 T CA -0.414 61.828 62.100 0.236 0.000 0.987 48 T CB 0.823 69.821 68.868 0.217 0.000 0.920 48 T HN 0.203 8.443 8.240 -0.000 0.000 0.470 49 V N 4.655 124.641 119.914 0.119 0.000 2.680 49 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 49 V C 0.346 176.458 176.094 0.030 0.000 1.052 49 V CA -1.155 61.202 62.300 0.096 0.000 0.908 49 V CB 2.071 33.990 31.823 0.160 0.000 1.001 49 V HN 0.806 8.996 8.190 -0.000 0.000 0.431 50 I N 3.284 123.878 120.570 0.041 0.000 2.618 50 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 50 I C 1.678 177.813 176.117 0.030 0.000 1.146 50 I CA 0.194 61.510 61.300 0.027 0.000 1.425 50 I CB 0.557 38.582 38.000 0.041 0.000 1.383 50 I HN 0.691 8.901 8.210 -0.000 0.000 0.562 51 R N 3.715 124.218 120.500 0.005 0.000 2.082 51 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 51 R C 1.038 177.364 176.300 0.042 0.000 1.136 51 R CA 1.447 57.550 56.100 0.006 0.000 0.935 51 R CB -0.245 30.036 30.300 -0.032 0.000 0.842 51 R HN 0.850 9.120 8.270 -0.000 0.000 0.430 52 G N -0.048 108.790 108.800 0.062 0.000 2.552 52 G HA2 0.437 4.397 3.960 -0.000 0.000 0.318 52 G HA3 0.437 4.397 3.960 -0.000 0.000 0.318 52 G C -2.378 172.602 174.900 0.134 0.000 1.240 52 G CA -1.195 43.965 45.100 0.099 0.000 1.002 52 G HN 0.044 8.334 8.290 -0.000 0.000 0.493 53 P HA 0.315 4.735 4.420 -0.000 0.000 0.302 53 P C -0.169 177.273 177.300 0.236 0.000 1.307 53 P CA -0.679 62.517 63.100 0.160 0.000 0.754 53 P CB 0.465 32.254 31.700 0.148 0.000 1.298 54 F N 0.536 120.505 119.950 0.032 0.000 1.909 54 F HA -0.324 4.203 4.527 0.000 0.000 0.153 54 F C 1.582 177.347 175.800 -0.058 0.000 0.984 54 F CA 1.889 59.885 58.000 -0.007 0.000 0.600 54 F CB -0.671 38.321 39.000 -0.014 0.000 0.796 54 F HN 0.709 9.009 8.300 -0.000 0.000 0.741 55 K N 3.182 123.363 120.400 -0.365 0.000 2.147 55 K HA -0.348 3.972 4.320 -0.000 0.000 0.260 55 K C 0.091 176.624 176.600 -0.111 0.000 1.616 55 K CA 1.019 57.120 56.287 -0.310 0.000 0.716 55 K CB -0.746 31.507 32.500 -0.411 0.000 0.803 55 K HN 1.144 9.394 8.250 -0.000 0.000 0.884 56 H N -0.395 118.663 119.070 -0.018 0.000 2.886 56 H HA -0.106 4.450 4.556 -0.000 0.000 0.294 56 H C 1.311 176.627 175.328 -0.020 0.000 1.246 56 H CA 1.605 57.651 56.048 -0.004 0.000 1.142 56 H CB -1.890 27.881 29.762 0.016 0.000 1.358 56 H HN 0.690 8.970 8.280 -0.000 0.000 0.406 57 K N 0.003 120.428 120.400 0.041 0.000 2.277 57 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 57 K C 0.495 177.107 176.600 0.020 0.000 1.044 57 K CA 2.327 58.622 56.287 0.013 0.000 0.932 57 K CB 0.045 32.538 32.500 -0.012 0.000 0.726 57 K HN 0.254 8.504 8.250 -0.000 0.000 0.473 58 D N 0.475 120.894 120.400 0.031 0.000 2.491 58 D HA 0.130 4.770 4.640 -0.000 0.000 0.228 58 D C 0.305 176.598 176.300 -0.012 0.000 1.183 58 D CA -0.023 53.980 54.000 0.005 0.000 0.827 58 D CB 0.864 41.666 40.800 0.003 0.000 0.989 58 D HN 0.237 8.607 8.370 -0.000 0.000 0.494 59 S N 0.684 116.382 115.700 -0.004 0.000 2.309 59 S HA 0.007 4.477 4.470 -0.000 0.000 0.206 59 S C 0.940 175.493 174.600 -0.079 0.000 1.028 59 S CA 0.354 58.531 58.200 -0.038 0.000 0.972 59 S CB 0.456 63.648 63.200 -0.014 0.000 0.961 59 S HN 0.149 8.459 8.310 -0.000 0.000 0.449 60 R N 0.443 120.899 120.500 -0.075 0.000 4.094 60 R HA -0.162 4.178 4.340 -0.000 0.000 0.256 60 R C -0.339 175.835 176.300 -0.209 0.000 0.241 60 R CA 1.431 57.452 56.100 -0.131 0.000 0.902 60 R CB -1.260 28.928 30.300 -0.185 0.000 1.047 60 R HN 0.665 8.935 8.270 -0.000 0.000 0.537 61 E N 0.092 120.083 120.200 -0.347 0.000 7.525 61 E HA -0.143 4.207 4.350 -0.000 0.000 0.334 61 E C -1.544 174.753 176.600 -0.505 0.000 0.697 61 E CA 0.585 56.729 56.400 -0.427 0.000 1.326 61 E CB -0.716 28.757 29.700 -0.379 0.000 0.925 61 E HN 0.553 8.913 8.360 -0.000 0.000 0.262 62 H N 3.820 122.661 119.070 -0.382 0.000 2.473 62 H HA 0.560 5.116 4.556 -0.000 0.000 0.327 62 H C -0.354 174.776 175.328 -0.331 0.000 1.105 62 H CA -0.408 55.460 56.048 -0.300 0.000 1.280 62 H CB 0.825 30.519 29.762 -0.114 0.000 1.450 62 H HN 0.220 8.500 8.280 -0.000 0.000 0.492 63 F N 1.811 121.907 119.950 0.243 0.000 2.518 63 F HA 0.223 4.750 4.527 -0.000 0.000 0.323 63 F C -0.462 175.499 175.800 0.269 0.000 1.129 63 F CA -1.053 57.064 58.000 0.194 0.000 0.920 63 F CB 1.966 41.057 39.000 0.152 0.000 1.160 63 F HN 0.598 8.898 8.300 -0.000 0.000 0.440 64 E N 2.921 123.347 120.200 0.376 0.000 2.288 64 E HA 0.553 4.903 4.350 -0.000 0.000 0.268 64 E C -1.547 175.166 176.600 0.188 0.000 0.885 64 E CA -0.970 55.585 56.400 0.259 0.000 0.767 64 E CB 2.819 32.583 29.700 0.107 0.000 1.220 64 E HN 0.655 9.015 8.360 -0.000 0.000 0.427 65 L N 3.038 124.371 121.223 0.183 0.000 2.506 65 L HA 0.407 4.747 4.340 -0.000 0.000 0.247 65 L C -0.639 176.221 176.870 -0.017 0.000 1.141 65 L CA -0.750 54.094 54.840 0.008 0.000 0.973 65 L CB 0.152 42.238 42.059 0.045 0.000 1.319 65 L HN 0.600 8.830 8.230 -0.000 0.000 0.455 66 R N 1.154 121.659 120.500 0.008 0.000 2.401 66 R HA 0.298 4.638 4.340 -0.000 0.000 0.299 66 R C -0.703 175.708 176.300 0.185 0.000 1.064 66 R CA -0.342 55.782 56.100 0.040 0.000 1.000 66 R CB 0.156 30.461 30.300 0.009 0.000 0.973 66 R HN 0.267 8.537 8.270 -0.000 0.000 0.438 67 T N 3.975 118.632 114.554 0.173 0.000 2.767 67 T HA 0.247 4.597 4.350 -0.000 0.000 0.284 67 T C -0.374 174.434 174.700 0.180 0.000 0.973 67 T CA -0.583 61.727 62.100 0.350 0.000 0.996 67 T CB 0.576 69.613 68.868 0.282 0.000 0.927 67 T HN 0.509 8.749 8.240 -0.000 0.000 0.456 68 H N 2.865 122.033 119.070 0.163 0.000 2.525 68 H HA 0.498 5.054 4.556 -0.000 0.000 0.340 68 H C -0.196 175.173 175.328 0.069 0.000 1.168 68 H CA -1.134 54.978 56.048 0.106 0.000 1.247 68 H CB 1.427 31.262 29.762 0.121 0.000 1.568 68 H HN 0.469 8.749 8.280 -0.000 0.000 0.536 69 N N 1.506 120.305 118.700 0.166 0.000 2.262 69 N HA 0.407 5.147 4.740 -0.000 0.000 0.295 69 N C -0.539 175.019 175.510 0.080 0.000 1.161 69 N CA -0.830 52.276 53.050 0.095 0.000 0.767 69 N CB 2.722 41.244 38.487 0.058 0.000 1.499 69 N HN 0.434 8.814 8.380 -0.000 0.000 0.476 70 R N 0.625 121.156 120.500 0.052 0.000 2.774 70 R HA 0.449 4.789 4.340 -0.000 0.000 0.272 70 R C 0.052 176.366 176.300 0.025 0.000 1.000 70 R CA -0.676 55.447 56.100 0.039 0.000 0.906 70 R CB 1.624 31.945 30.300 0.034 0.000 1.227 70 R HN 0.413 8.683 8.270 -0.000 0.000 0.468 71 L N 0.540 121.775 121.223 0.020 0.000 2.862 71 L HA 0.246 4.586 4.340 -0.000 0.000 0.169 71 L C 1.031 177.906 176.870 0.010 0.000 1.164 71 L CA 0.979 55.828 54.840 0.014 0.000 0.858 71 L CB -0.354 41.713 42.059 0.014 0.000 1.329 71 L HN 0.511 8.741 8.230 -0.000 0.000 0.514 72 V N -0.603 119.316 119.914 0.010 0.000 0.652 72 V HA -0.301 3.819 4.120 -0.000 0.000 0.092 72 V C -0.291 175.807 176.094 0.006 0.000 1.294 72 V CA 1.218 63.522 62.300 0.007 0.000 3.220 72 V CB -1.142 30.683 31.823 0.005 0.000 0.454 72 V HN 0.629 8.819 8.190 -0.000 0.000 0.449 73 D N -0.117 120.286 120.400 0.004 0.000 4.874 73 D HA -0.086 4.554 4.640 -0.000 0.000 0.228 73 D C -0.932 175.369 176.300 0.002 0.000 1.423 73 D CA 1.168 55.170 54.000 0.003 0.000 1.130 73 D CB -0.494 40.308 40.800 0.004 0.000 0.564 73 D HN 0.753 9.123 8.370 -0.000 0.000 0.272 74 I N 4.387 124.958 120.570 0.001 0.000 2.371 74 I HA 0.355 4.525 4.170 -0.000 0.000 0.282 74 I C 0.784 176.901 176.117 0.001 0.000 1.031 74 I CA -0.717 60.584 61.300 0.001 0.000 1.180 74 I CB 0.712 38.712 38.000 -0.000 0.000 1.336 74 I HN 0.252 8.462 8.210 -0.000 0.000 0.467 75 I N 5.754 126.325 120.570 0.001 0.000 2.834 75 I HA 0.222 4.392 4.170 -0.000 0.000 0.305 75 I C 0.267 176.385 176.117 0.000 0.000 1.008 75 I CA -0.498 60.803 61.300 0.001 0.000 1.273 75 I CB 0.622 38.623 38.000 0.001 0.000 1.432 75 I HN 0.650 8.860 8.210 -0.000 0.000 0.557 76 N N 2.141 120.841 118.700 0.000 0.000 2.688 76 N HA -0.095 4.645 4.740 -0.000 0.000 0.261 76 N C -2.456 173.054 175.510 -0.000 0.000 1.116 76 N CA 0.015 53.065 53.050 0.000 0.000 0.689 76 N CB -1.240 37.247 38.487 0.000 0.000 0.882 76 N HN 0.362 8.742 8.380 -0.000 0.000 0.554 77 P HA 0.169 4.589 4.420 -0.000 0.000 0.276 77 P C -0.558 176.741 177.300 -0.001 0.000 1.243 77 P CA 0.102 63.201 63.100 -0.001 0.000 0.768 77 P CB 0.704 32.403 31.700 -0.001 0.000 0.856 78 N N 4.372 123.071 118.700 -0.001 0.000 2.690 78 N HA 0.093 4.833 4.740 -0.000 0.000 0.255 78 N C 1.016 176.525 175.510 -0.001 0.000 1.195 78 N CA -0.551 52.498 53.050 -0.001 0.000 0.790 78 N CB 0.996 39.483 38.487 -0.001 0.000 1.216 78 N HN 0.301 8.681 8.380 -0.000 0.000 0.528 79 R N 0.802 121.301 120.500 -0.002 0.000 2.424 79 R HA -0.329 4.011 4.340 -0.000 0.000 0.092 79 R C 1.552 177.850 176.300 -0.002 0.000 0.658 79 R CA 2.227 58.325 56.100 -0.002 0.000 0.220 79 R CB -0.872 29.427 30.300 -0.002 0.000 0.581 79 R HN 0.367 8.637 8.270 -0.000 0.000 0.230 80 K N 0.286 120.684 120.400 -0.002 0.000 2.211 80 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 80 K C 1.917 178.516 176.600 -0.002 0.000 1.047 80 K CA 2.171 58.457 56.287 -0.002 0.000 0.935 80 K CB -0.286 32.213 32.500 -0.002 0.000 0.728 80 K HN 0.407 8.657 8.250 -0.000 0.000 0.452 81 T N 0.733 115.285 114.554 -0.002 0.000 2.674 81 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 81 T C 1.367 176.065 174.700 -0.003 0.000 1.039 81 T CA 1.483 63.581 62.100 -0.002 0.000 1.150 81 T CB -0.181 68.686 68.868 -0.002 0.000 0.864 81 T HN 0.185 8.425 8.240 -0.000 0.000 0.427 82 I N 1.077 121.645 120.570 -0.003 0.000 3.555 82 I HA 0.029 4.199 4.170 -0.000 0.000 0.304 82 I C 1.986 178.101 176.117 -0.004 0.000 1.246 82 I CA 0.701 61.999 61.300 -0.003 0.000 1.220 82 I CB -0.287 37.711 38.000 -0.003 0.000 1.001 82 I HN 0.241 8.451 8.210 -0.000 0.000 0.513 83 E N 0.595 120.793 120.200 -0.004 0.000 2.357 83 E HA -0.016 4.334 4.350 -0.000 0.000 0.202 83 E C 1.916 178.514 176.600 -0.004 0.000 0.855 83 E CA 0.256 56.654 56.400 -0.004 0.000 1.048 83 E CB 0.241 29.939 29.700 -0.003 0.000 1.037 83 E HN 0.341 8.701 8.360 -0.000 0.000 0.499 84 Q N 0.092 119.889 119.800 -0.004 0.000 2.369 84 Q HA -0.000 4.340 4.340 -0.000 0.000 0.206 84 Q C 1.685 177.681 176.000 -0.005 0.000 0.963 84 Q CA 0.832 56.632 55.803 -0.004 0.000 0.894 84 Q CB 0.376 29.111 28.738 -0.004 0.000 0.965 84 Q HN 0.327 8.597 8.270 -0.000 0.000 0.475 85 L N -1.533 119.686 121.223 -0.005 0.000 2.488 85 L HA 0.074 4.414 4.340 -0.000 0.000 0.186 85 L C 2.062 178.928 176.870 -0.007 0.000 1.124 85 L CA -0.116 54.720 54.840 -0.006 0.000 0.838 85 L CB -0.544 41.511 42.059 -0.006 0.000 1.107 85 L HN 0.136 8.366 8.230 -0.000 0.000 0.494 86 M N 0.800 120.396 119.600 -0.006 0.000 2.270 86 M HA -0.276 4.204 4.480 -0.000 0.000 0.246 86 M C 0.367 176.663 176.300 -0.007 0.000 1.040 86 M CA 2.077 57.373 55.300 -0.006 0.000 1.037 86 M CB -0.757 31.840 32.600 -0.005 0.000 1.369 86 M HN 0.306 8.596 8.290 -0.000 0.000 0.402 87 T N -0.306 114.244 114.554 -0.007 0.000 3.686 87 T HA 0.514 4.864 4.350 -0.000 0.000 0.248 87 T C -0.167 174.529 174.700 -0.008 0.000 1.090 87 T CA -0.354 61.742 62.100 -0.008 0.000 1.659 87 T CB 0.023 68.887 68.868 -0.007 0.000 0.780 87 T HN 0.277 8.517 8.240 -0.000 0.000 0.632 88 L N 1.905 123.122 121.223 -0.009 0.000 3.293 88 L HA 0.239 4.579 4.340 -0.000 0.000 0.345 88 L C 0.197 177.060 176.870 -0.011 0.000 1.311 88 L CA -0.595 54.239 54.840 -0.009 0.000 0.846 88 L CB 0.453 42.507 42.059 -0.008 0.000 1.293 88 L HN 0.486 8.716 8.230 -0.000 0.000 0.601 89 D N -0.300 120.092 120.400 -0.013 0.000 2.478 89 D HA 0.395 5.035 4.640 -0.000 0.000 0.269 89 D C 0.664 176.955 176.300 -0.016 0.000 1.232 89 D CA -0.337 53.654 54.000 -0.015 0.000 1.059 89 D CB 2.213 43.003 40.800 -0.017 0.000 1.104 89 D HN 0.040 8.410 8.370 -0.000 0.000 0.566 90 L N -2.240 118.972 121.223 -0.019 0.000 1.998 90 L HA 0.127 4.467 4.340 -0.000 0.000 0.194 90 L C -1.733 175.124 176.870 -0.022 0.000 1.198 90 L CA -0.623 54.205 54.840 -0.019 0.000 1.134 90 L CB -0.740 41.308 42.059 -0.018 0.000 2.366 90 L HN 0.337 8.567 8.230 -0.000 0.000 0.504 91 P HA 0.045 4.465 4.420 -0.000 0.000 0.267 91 P C -0.164 177.117 177.300 -0.032 0.000 1.200 91 P CA 0.525 63.607 63.100 -0.031 0.000 0.772 91 P CB 1.308 32.985 31.700 -0.038 0.000 0.855 92 T N 0.218 114.754 114.554 -0.030 0.000 3.000 92 T HA 0.121 4.471 4.350 -0.000 0.000 0.248 92 T C 1.544 176.220 174.700 -0.040 0.000 1.034 92 T CA 0.786 62.868 62.100 -0.030 0.000 1.060 92 T CB -0.050 68.806 68.868 -0.020 0.000 0.983 92 T HN 0.617 8.857 8.240 -0.000 0.000 0.482 93 G N 1.534 110.309 108.800 -0.041 0.000 3.327 93 G HA2 0.427 4.387 3.960 -0.000 0.000 0.240 93 G HA3 0.427 4.387 3.960 -0.000 0.000 0.240 93 G C 0.091 174.926 174.900 -0.109 0.000 1.222 93 G CA -0.052 45.014 45.100 -0.057 0.000 0.871 93 G HN 0.318 8.608 8.290 -0.000 0.000 0.525 94 V N -0.604 119.252 119.914 -0.097 0.000 3.046 94 V HA 0.716 4.836 4.120 -0.000 0.000 0.316 94 V C -0.673 175.360 176.094 -0.100 0.000 1.104 94 V CA -1.031 61.206 62.300 -0.104 0.000 1.006 94 V CB 2.378 34.160 31.823 -0.068 0.000 1.058 94 V HN 0.192 8.382 8.190 -0.000 0.000 0.440 95 E N 1.878 122.021 120.200 -0.095 0.000 2.406 95 E HA 0.402 4.752 4.350 -0.000 0.000 0.297 95 E C -1.931 174.635 176.600 -0.056 0.000 0.917 95 E CA -0.322 56.032 56.400 -0.077 0.000 0.795 95 E CB 1.827 31.468 29.700 -0.098 0.000 1.285 95 E HN 0.638 8.998 8.360 -0.000 0.000 0.400 96 I N 1.811 122.358 120.570 -0.039 0.000 2.918 96 I HA 0.498 4.668 4.170 -0.000 0.000 0.316 96 I C 0.099 176.203 176.117 -0.021 0.000 1.001 96 I CA -0.842 60.441 61.300 -0.027 0.000 1.142 96 I CB 1.246 39.234 38.000 -0.021 0.000 1.356 96 I HN 0.316 8.526 8.210 -0.000 0.000 0.524 97 E N 3.458 123.649 120.200 -0.014 0.000 2.307 97 E HA 0.543 4.893 4.350 -0.000 0.000 0.280 97 E C -1.334 175.262 176.600 -0.007 0.000 0.900 97 E CA -0.332 56.062 56.400 -0.010 0.000 0.790 97 E CB 2.742 32.438 29.700 -0.008 0.000 1.261 97 E HN 0.437 8.797 8.360 -0.000 0.000 0.405 98 I N 1.235 121.801 120.570 -0.006 0.000 2.608 98 I HA 0.466 4.636 4.170 -0.000 0.000 0.295 98 I C -0.242 175.873 176.117 -0.003 0.000 1.049 98 I CA -0.822 60.476 61.300 -0.004 0.000 1.063 98 I CB 2.120 40.117 38.000 -0.005 0.000 1.248 98 I HN 0.106 8.316 8.210 -0.000 0.000 0.424 99 K N 4.816 125.215 120.400 -0.002 0.000 2.723 99 K HA 0.461 4.781 4.320 -0.000 0.000 0.229 99 K C -0.111 176.489 176.600 -0.001 0.000 1.022 99 K CA -0.246 56.040 56.287 -0.001 0.000 1.045 99 K CB 1.740 34.240 32.500 -0.000 0.000 1.227 99 K HN 0.894 9.144 8.250 -0.000 0.000 0.516 100 T N 0.000 114.553 114.554 -0.001 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 100 T HN 0.000 8.240 8.240 -0.000 0.000 0.658