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 2aj0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEKTVYRVD GLSCTNCAAK FERNVKEIEG VTEAIVNFGA SKITVTGEAS DATA SEQUENCE IQQVEQAGAF EHLKIIPEKE A 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 M HA 0.000 4.481 4.480 0.001 0.000 0.000 1 M C 0.000 176.299 176.300 -0.002 0.000 0.000 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 2 A N -0.792 122.028 122.820 -0.001 0.000 1.544 2 A HA 0.035 4.354 4.320 -0.002 0.000 0.206 2 A C -0.925 176.660 177.584 0.001 0.000 1.895 2 A CA 0.379 52.414 52.037 -0.003 0.000 1.585 2 A CB 0.401 19.395 19.000 -0.010 0.000 1.485 2 A HN -0.546 7.605 8.150 0.001 0.000 0.342 3 E N -1.774 118.427 120.200 0.003 0.000 2.328 3 E HA -0.351 4.007 4.350 0.013 0.000 0.233 3 E C -1.918 174.693 176.600 0.017 0.000 1.219 3 E CA 0.633 57.040 56.400 0.012 0.000 0.717 3 E CB -1.859 27.850 29.700 0.015 0.000 1.210 3 E HN 0.325 8.685 8.360 -0.000 0.000 0.381 4 K N -3.821 116.583 120.400 0.007 0.000 2.464 4 K HA 0.751 5.231 4.320 0.027 -0.144 0.253 4 K C -0.822 175.766 176.600 -0.020 0.000 0.933 4 K CA -1.307 54.984 56.287 0.007 0.000 0.801 4 K CB 3.990 36.490 32.500 -0.000 0.000 1.271 4 K HN -0.609 7.634 8.250 -0.005 0.005 0.430 5 T N 1.854 116.396 114.554 -0.021 0.000 2.889 5 T HA 0.307 4.561 4.350 -0.160 0.000 0.315 5 T C -2.864 171.763 174.700 -0.120 0.000 1.291 5 T CA -0.383 61.637 62.100 -0.134 0.000 1.028 5 T CB 3.433 72.167 68.868 -0.223 0.000 1.235 5 T HN 0.886 9.141 8.240 0.025 0.000 0.491 6 V N 1.992 121.758 119.914 -0.246 0.000 2.709 6 V HA 0.549 4.836 4.120 0.025 -0.153 0.308 6 V C -2.629 173.294 176.094 -0.286 0.000 1.062 6 V CA -2.164 60.050 62.300 -0.144 0.000 0.901 6 V CB 2.685 34.458 31.823 -0.084 0.000 1.003 6 V HN 0.143 8.141 8.190 -0.321 0.000 0.425 7 Y N 5.427 125.669 120.300 -0.097 0.000 2.509 7 Y HA 0.297 4.802 4.550 -0.074 0.000 0.341 7 Y C -1.346 174.471 175.900 -0.138 0.000 1.038 7 Y CA -1.750 56.292 58.100 -0.098 0.000 1.089 7 Y CB 3.269 41.677 38.460 -0.087 0.000 1.241 7 Y HN 0.655 8.980 8.280 0.250 0.105 0.468 8 R N 1.070 121.586 120.500 0.027 0.000 2.308 8 R HA 0.213 4.502 4.340 -0.086 0.000 0.305 8 R C -2.258 173.996 176.300 -0.078 0.000 1.053 8 R CA -0.098 55.973 56.100 -0.048 0.000 0.957 8 R CB 1.625 31.904 30.300 -0.034 0.000 1.022 8 R HN 0.725 9.034 8.270 0.064 0.000 0.461 9 V N 3.757 123.573 119.914 -0.163 0.000 2.823 9 V HA 0.713 4.932 4.120 -0.103 -0.161 0.312 9 V C -2.477 173.563 176.094 -0.090 0.000 1.072 9 V CA -2.960 59.232 62.300 -0.180 0.000 0.937 9 V CB 4.017 35.573 31.823 -0.444 0.000 1.013 9 V HN -0.203 7.876 8.190 -0.185 0.000 0.430 10 D N 4.241 124.636 120.400 -0.008 0.000 2.661 10 D HA 0.290 4.952 4.640 0.037 0.000 0.228 10 D C -1.109 175.234 176.300 0.072 0.000 1.183 10 D CA -1.020 52.999 54.000 0.033 0.000 0.844 10 D CB 3.548 44.358 40.800 0.016 0.000 1.555 10 D HN -0.282 8.091 8.370 0.004 0.000 0.453 11 G N 1.799 110.644 108.800 0.075 0.000 2.475 11 G HA2 -0.227 3.761 3.960 0.047 0.000 0.198 11 G HA3 -0.227 3.771 3.960 0.064 0.000 0.198 11 G C -1.755 173.182 174.900 0.062 0.000 2.226 11 G CA -0.077 45.061 45.100 0.063 0.000 1.626 11 G HN 0.331 8.660 8.290 0.064 0.000 0.534 12 L N 0.954 122.219 121.223 0.069 0.000 2.452 12 L HA 0.234 4.578 4.340 0.007 0.000 0.267 12 L C -0.880 176.015 176.870 0.042 0.000 1.188 12 L CA 0.210 55.057 54.840 0.012 0.000 0.821 12 L CB 0.429 42.432 42.059 -0.094 0.000 1.102 12 L HN -0.299 7.995 8.230 0.107 0.000 0.470 13 S N 0.334 116.045 115.700 0.020 0.000 2.407 13 S HA 0.112 4.622 4.470 0.067 0.000 0.166 13 S C -0.947 173.666 174.600 0.022 0.000 1.445 13 S CA -0.363 57.860 58.200 0.038 0.000 1.260 13 S CB -0.904 62.318 63.200 0.037 0.000 1.401 13 S HN 0.335 8.648 8.310 0.004 0.000 0.379 14 C N 2.548 121.853 119.300 0.009 0.000 2.832 14 C HA 0.313 4.785 4.460 0.020 0.000 0.383 14 C C 0.524 175.523 174.990 0.014 0.000 1.046 14 C CA -1.403 57.622 59.018 0.011 0.000 1.242 14 C CB 1.887 29.629 27.740 0.004 0.000 1.693 14 C HN -0.270 7.953 8.230 -0.011 0.000 0.497 15 T N 7.917 122.490 114.554 0.032 0.000 2.685 15 T HA -0.398 3.993 4.350 0.068 0.000 0.268 15 T C 1.421 176.143 174.700 0.038 0.000 1.034 15 T CA 4.737 66.864 62.100 0.045 0.000 1.149 15 T CB -0.056 68.836 68.868 0.040 0.000 0.860 15 T HN 0.461 8.720 8.240 0.032 0.000 0.449 16 N N 0.953 119.665 118.700 0.020 0.000 2.120 16 N HA -0.200 4.547 4.740 0.012 0.000 0.188 16 N C 1.815 177.332 175.510 0.012 0.000 1.024 16 N CA 2.989 56.044 53.050 0.009 0.000 0.852 16 N CB -0.334 38.150 38.487 -0.005 0.000 1.003 16 N HN -0.500 7.880 8.380 0.015 0.009 0.424 17 C N 0.212 119.523 119.300 0.017 0.000 2.446 17 C HA -0.322 4.185 4.460 0.078 0.000 0.277 17 C C 1.369 176.411 174.990 0.087 0.000 1.275 17 C CA 3.972 63.030 59.018 0.066 0.000 1.727 17 C CB -0.722 27.051 27.740 0.054 0.000 2.010 17 C HN -0.354 7.762 8.230 0.007 0.118 0.486 18 A N -0.228 122.581 122.820 -0.019 0.000 1.892 18 A HA -0.387 3.892 4.320 -0.068 0.000 0.218 18 A C 1.399 179.108 177.584 0.209 0.000 1.188 18 A CA 3.403 55.492 52.037 0.086 0.000 0.631 18 A CB -1.043 18.075 19.000 0.197 0.000 0.822 18 A HN 0.266 8.335 8.150 -0.027 0.065 0.447 19 A N -1.935 120.962 122.820 0.128 0.000 1.902 19 A HA -0.335 4.056 4.320 0.118 0.000 0.217 19 A C 1.995 179.636 177.584 0.095 0.000 1.181 19 A CA 3.060 55.158 52.037 0.102 0.000 0.623 19 A CB -0.784 18.247 19.000 0.051 0.000 0.818 19 A HN 0.398 8.421 8.150 0.088 0.180 0.443 20 K N -0.557 119.875 120.400 0.053 0.000 2.020 20 K HA -0.309 3.952 4.320 -0.099 0.000 0.212 20 K C 2.085 178.745 176.600 0.099 0.000 1.050 20 K CA 2.889 59.145 56.287 -0.052 0.000 0.929 20 K CB -0.394 31.931 32.500 -0.290 0.000 0.714 20 K HN -0.082 8.025 8.250 0.045 0.171 0.443 21 F N -0.818 119.243 119.950 0.185 0.000 2.026 21 F HA -0.470 4.301 4.527 0.407 0.000 0.296 21 F C 1.743 177.666 175.800 0.204 0.000 1.133 21 F CA 4.872 63.046 58.000 0.289 0.000 1.188 21 F CB -0.026 39.163 39.000 0.315 0.000 0.968 21 F HN 0.203 8.794 8.300 0.484 0.000 0.476 22 E N -1.827 118.613 120.200 0.400 0.000 2.118 22 E HA -0.517 3.997 4.350 0.273 0.000 0.195 22 E C 2.195 178.898 176.600 0.172 0.000 0.992 22 E CA 3.390 59.943 56.400 0.255 0.000 0.804 22 E CB -0.903 28.911 29.700 0.189 0.000 0.741 22 E HN 0.522 9.122 8.360 0.400 0.000 0.458 23 R N -0.460 120.119 120.500 0.132 0.000 2.073 23 R HA -0.373 4.007 4.340 0.065 0.000 0.234 23 R C 2.399 178.738 176.300 0.066 0.000 1.134 23 R CA 3.434 59.577 56.100 0.072 0.000 0.952 23 R CB -0.084 30.234 30.300 0.031 0.000 0.850 23 R HN -0.307 8.048 8.270 0.142 0.000 0.433 24 N N -0.503 118.242 118.700 0.074 0.000 2.094 24 N HA -0.308 4.443 4.740 0.019 0.000 0.191 24 N C 2.682 178.249 175.510 0.095 0.000 1.023 24 N CA 3.139 56.226 53.050 0.061 0.000 0.857 24 N CB -0.545 37.975 38.487 0.055 0.000 1.013 24 N HN -0.008 8.359 8.380 0.093 0.069 0.426 25 V N 0.175 120.180 119.914 0.151 0.000 2.237 25 V HA -0.503 3.686 4.120 0.116 0.000 0.245 25 V C 1.817 177.962 176.094 0.086 0.000 1.046 25 V CA 4.122 66.501 62.300 0.131 0.000 1.007 25 V CB -0.244 31.678 31.823 0.166 0.000 0.638 25 V HN 0.273 8.506 8.190 0.206 0.080 0.445 26 K N -0.914 119.534 120.400 0.080 0.000 2.127 26 K HA -0.407 3.945 4.320 0.053 0.000 0.208 26 K C 1.843 178.468 176.600 0.041 0.000 1.047 26 K CA 3.477 59.798 56.287 0.056 0.000 0.927 26 K CB -0.365 32.166 32.500 0.052 0.000 0.716 26 K HN 0.013 8.214 8.250 0.097 0.107 0.450 27 E N -3.346 116.876 120.200 0.037 0.000 2.171 27 E HA -0.271 4.089 4.350 0.018 0.000 0.197 27 E C 1.100 177.715 176.600 0.025 0.000 0.997 27 E CA 1.679 58.093 56.400 0.024 0.000 0.810 27 E CB 0.264 29.973 29.700 0.016 0.000 0.738 27 E HN -0.401 7.978 8.360 0.043 0.007 0.467 28 I N -0.387 120.203 120.570 0.034 0.000 2.533 28 I HA -0.194 3.991 4.170 0.025 0.000 0.284 28 I C 1.202 177.336 176.117 0.028 0.000 1.109 28 I CA 0.589 61.908 61.300 0.031 0.000 1.412 28 I CB -0.021 38.001 38.000 0.037 0.000 1.396 28 I HN -0.090 7.991 8.210 0.044 0.156 0.543 29 E N 6.943 127.156 120.200 0.023 0.000 2.418 29 E HA -0.239 4.123 4.350 0.021 0.000 0.197 29 E C 1.090 177.704 176.600 0.023 0.000 1.026 29 E CA 2.147 58.560 56.400 0.021 0.000 0.862 29 E CB -0.247 29.462 29.700 0.016 0.000 0.799 29 E HN 0.594 8.966 8.360 0.020 0.000 0.518 30 G N -1.710 107.105 108.800 0.026 0.000 2.551 30 G HA2 -0.015 3.960 3.960 0.025 0.000 0.216 30 G HA3 -0.015 3.962 3.960 0.028 0.000 0.216 30 G C -1.478 173.442 174.900 0.033 0.000 1.137 30 G CA 0.077 45.193 45.100 0.028 0.000 0.798 30 G HN 0.094 8.326 8.290 0.026 0.074 0.536 31 V N -1.688 118.248 119.914 0.037 0.000 2.769 31 V HA 0.167 4.314 4.120 0.044 0.000 0.312 31 V C -1.760 174.357 176.094 0.039 0.000 1.058 31 V CA -1.531 60.795 62.300 0.043 0.000 0.952 31 V CB 2.363 34.218 31.823 0.053 0.000 1.019 31 V HN -0.917 7.261 8.190 0.036 0.034 0.445 32 T N 7.267 121.844 114.554 0.038 0.000 3.111 32 T HA 0.171 4.539 4.350 0.030 0.000 0.236 32 T C 0.401 175.123 174.700 0.037 0.000 0.984 32 T CA 2.015 64.135 62.100 0.033 0.000 1.195 32 T CB 1.416 70.301 68.868 0.028 0.000 0.929 32 T HN 0.883 9.029 8.240 0.042 0.119 0.431 33 E N -1.184 119.040 120.200 0.041 0.000 2.359 33 E HA 0.392 4.770 4.350 0.046 0.000 0.266 33 E C -2.333 174.300 176.600 0.055 0.000 0.920 33 E CA -1.624 54.803 56.400 0.044 0.000 0.788 33 E CB 4.256 33.977 29.700 0.036 0.000 1.279 33 E HN 0.142 8.403 8.360 0.041 0.124 0.438 34 A N 0.155 123.012 122.820 0.061 0.000 2.517 34 A HA 0.543 5.021 4.320 0.065 -0.120 0.297 34 A C -1.568 176.055 177.584 0.065 0.000 1.050 34 A CA -0.780 51.300 52.037 0.071 0.000 0.694 34 A CB 3.024 22.082 19.000 0.097 0.000 1.277 34 A HN 0.342 8.527 8.150 0.058 0.000 0.400 35 I N 2.643 123.242 120.570 0.048 0.000 2.476 35 I HA 0.261 4.465 4.170 0.056 0.000 0.281 35 I C -1.660 174.467 176.117 0.015 0.000 1.040 35 I CA -0.370 60.953 61.300 0.039 0.000 1.094 35 I CB 2.768 40.782 38.000 0.023 0.000 1.219 35 I HN 0.665 8.771 8.210 0.041 0.128 0.450 36 V N 4.782 124.724 119.914 0.047 0.000 2.407 36 V HA 0.472 4.500 4.120 -0.154 0.000 0.291 36 V C -1.412 174.726 176.094 0.073 0.000 1.018 36 V CA -2.018 60.282 62.300 0.001 0.000 0.842 36 V CB 1.221 33.131 31.823 0.144 0.000 0.996 36 V HN 0.275 8.521 8.190 0.093 0.000 0.426 37 N N 7.491 126.147 118.700 -0.073 0.000 2.428 37 N HA 0.135 4.926 4.740 0.085 0.000 0.181 37 N C -0.126 175.476 175.510 0.154 0.000 1.028 37 N CA 0.948 54.014 53.050 0.028 0.000 0.877 37 N CB 1.847 40.313 38.487 -0.036 0.000 1.064 37 N HN 0.642 8.872 8.380 -0.250 0.000 0.434 38 F N -4.379 115.524 119.950 -0.078 0.000 2.180 38 F HA -0.579 3.883 4.527 -0.109 0.000 0.317 38 F C 1.757 177.531 175.800 -0.043 0.000 0.129 38 F CA 1.832 59.781 58.000 -0.085 0.000 0.910 38 F CB -1.003 37.938 39.000 -0.098 0.000 4.124 38 F HN -0.770 7.269 8.300 -0.435 0.000 0.145 39 G N -0.153 108.773 108.800 0.211 0.000 4.754 39 G HA2 -0.500 3.567 3.960 0.090 0.000 0.222 39 G HA3 -0.500 3.511 3.960 0.086 0.000 0.222 39 G C -1.725 173.214 174.900 0.066 0.000 1.377 39 G CA 0.851 46.013 45.100 0.104 0.000 0.942 39 G HN 0.456 8.910 8.290 0.273 0.000 0.671 40 A N 1.465 124.309 122.820 0.040 0.000 3.306 40 A HA 0.338 4.665 4.320 0.012 0.000 0.236 40 A C -1.963 175.614 177.584 -0.012 0.000 1.182 40 A CA 0.247 52.291 52.037 0.013 0.000 1.024 40 A CB 0.802 19.809 19.000 0.013 0.000 1.384 40 A HN -0.076 8.036 8.150 0.041 0.062 0.751 41 S N 0.107 115.782 115.700 -0.041 0.000 4.247 41 S HA 0.270 4.706 4.470 -0.057 0.000 0.246 41 S C -1.974 172.542 174.600 -0.140 0.000 1.061 41 S CA -0.700 57.455 58.200 -0.074 0.000 1.277 41 S CB 1.891 65.056 63.200 -0.058 0.000 1.801 41 S HN 0.048 8.331 8.310 -0.046 0.000 0.614 42 K N -1.203 119.072 120.400 -0.208 0.000 2.578 42 K HA 0.388 4.713 4.320 -0.247 -0.153 0.287 42 K C -2.986 173.413 176.600 -0.336 0.000 1.010 42 K CA -0.642 55.507 56.287 -0.231 0.000 0.889 42 K CB 3.844 36.268 32.500 -0.127 0.000 1.514 42 K HN -0.193 7.936 8.250 -0.202 0.000 0.424 43 I N 1.565 121.964 120.570 -0.285 0.000 2.466 43 I HA 0.461 4.446 4.170 -0.308 0.000 0.279 43 I C -2.289 173.804 176.117 -0.041 0.000 1.033 43 I CA -1.412 59.722 61.300 -0.278 0.000 1.123 43 I CB 2.694 40.408 38.000 -0.477 0.000 1.237 43 I HN 0.908 9.009 8.210 -0.181 0.000 0.460 44 T N 11.437 125.976 114.554 -0.025 0.000 2.869 44 T HA 0.447 4.994 4.350 0.054 -0.165 0.295 44 T C -0.572 174.169 174.700 0.070 0.000 0.987 44 T CA 0.881 63.000 62.100 0.032 0.000 1.109 44 T CB 0.860 69.730 68.868 0.004 0.000 0.932 44 T HN 0.863 8.967 8.240 -0.057 0.102 0.518 45 V N 7.679 127.662 119.914 0.115 0.000 2.709 45 V HA 0.397 4.678 4.120 0.092 -0.107 0.308 45 V C -1.743 174.408 176.094 0.095 0.000 1.062 45 V CA -0.538 61.834 62.300 0.120 0.000 0.901 45 V CB 3.976 35.906 31.823 0.178 0.000 1.003 45 V HN 1.155 9.419 8.190 0.123 0.000 0.425 46 T N 6.653 121.249 114.554 0.071 0.000 3.032 46 T HA 0.518 5.038 4.350 0.051 -0.140 0.312 46 T C -1.136 173.593 174.700 0.047 0.000 1.078 46 T CA -1.024 61.106 62.100 0.051 0.000 1.028 46 T CB 2.362 71.252 68.868 0.036 0.000 1.091 46 T HN 0.876 9.157 8.240 0.068 0.000 0.457 47 G N 7.053 115.878 108.800 0.042 0.000 1.924 47 G HA2 -0.075 3.903 3.960 0.030 0.000 0.077 47 G HA3 -0.075 3.994 3.960 0.038 -0.086 0.077 47 G C -2.414 172.506 174.900 0.034 0.000 1.448 47 G CA 1.399 46.521 45.100 0.036 0.000 1.087 47 G HN 0.778 9.092 8.290 0.040 0.000 0.304 48 E N 1.187 121.410 120.200 0.039 0.000 3.706 48 E HA 0.186 4.559 4.350 0.038 0.000 0.253 48 E C -2.343 174.283 176.600 0.042 0.000 1.109 48 E CA -0.042 56.380 56.400 0.037 0.000 1.337 48 E CB 1.350 31.067 29.700 0.028 0.000 1.235 48 E HN -0.027 8.358 8.360 0.042 0.000 0.391 49 A N -0.747 122.106 122.820 0.056 0.000 2.602 49 A HA 0.290 4.638 4.320 0.046 0.000 0.290 49 A C -1.982 175.650 177.584 0.080 0.000 1.114 49 A CA -0.609 51.460 52.037 0.054 0.000 0.683 49 A CB 2.650 21.675 19.000 0.042 0.000 1.281 49 A HN -0.327 7.862 8.150 0.066 0.000 0.416 50 S N -1.497 114.234 115.700 0.052 0.000 2.689 50 S HA 0.430 5.008 4.470 0.181 0.000 0.306 50 S C 1.381 175.886 174.600 -0.158 0.000 1.104 50 S CA -1.574 56.652 58.200 0.043 0.000 0.973 50 S CB 2.620 65.862 63.200 0.071 0.000 1.121 50 S HN -0.050 8.277 8.310 0.029 0.000 0.523 51 I N 4.631 124.873 120.570 -0.547 0.000 2.145 51 I HA -0.480 3.351 4.170 -0.566 0.000 0.244 51 I C 1.400 177.373 176.117 -0.240 0.000 1.075 51 I CA 3.152 64.068 61.300 -0.640 0.000 1.332 51 I CB -0.493 36.868 38.000 -1.065 0.000 1.033 51 I HN 0.245 7.990 8.210 -0.776 0.000 0.410 52 Q N -2.349 117.364 119.800 -0.145 0.000 2.146 52 Q HA -0.437 4.060 4.340 -0.049 -0.186 0.217 52 Q C 2.983 178.966 176.000 -0.029 0.000 1.023 52 Q CA 3.664 59.432 55.803 -0.058 0.000 0.903 52 Q CB -0.951 27.771 28.738 -0.027 0.000 0.990 52 Q HN 0.388 8.567 8.270 -0.153 0.000 0.413 53 Q N -1.915 117.872 119.800 -0.023 0.000 2.046 53 Q HA -0.241 4.104 4.340 0.009 0.000 0.200 53 Q C 2.596 178.612 176.000 0.027 0.000 0.975 53 Q CA 3.050 58.856 55.803 0.005 0.000 0.836 53 Q CB -0.127 28.618 28.738 0.012 0.000 0.896 53 Q HN -0.560 7.666 8.270 -0.040 0.020 0.428 54 V N 0.016 119.949 119.914 0.032 0.000 2.490 54 V HA -0.563 3.652 4.120 0.157 0.000 0.250 54 V C 2.042 178.228 176.094 0.152 0.000 1.061 54 V CA 4.175 66.547 62.300 0.120 0.000 1.064 54 V CB -0.546 31.338 31.823 0.101 0.000 0.670 54 V HN 0.179 8.270 8.190 -0.018 0.089 0.461 55 E N -0.179 120.055 120.200 0.057 0.000 2.031 55 E HA -0.458 3.947 4.350 0.092 0.000 0.193 55 E C 2.169 178.796 176.600 0.044 0.000 0.994 55 E CA 3.352 59.783 56.400 0.051 0.000 0.800 55 E CB -0.240 29.458 29.700 -0.004 0.000 0.752 55 E HN 0.251 8.378 8.360 -0.004 0.231 0.447 56 Q N -1.357 118.458 119.800 0.026 0.000 2.014 56 Q HA -0.313 4.037 4.340 0.017 0.000 0.207 56 Q C 2.714 178.723 176.000 0.015 0.000 0.993 56 Q CA 2.913 58.728 55.803 0.019 0.000 0.850 56 Q CB -0.206 28.542 28.738 0.016 0.000 0.916 56 Q HN -0.341 7.940 8.270 0.019 0.000 0.417 57 A N -1.041 121.789 122.820 0.017 0.000 1.884 57 A HA -0.314 4.026 4.320 0.033 0.000 0.219 57 A C 2.177 179.669 177.584 -0.152 0.000 1.197 57 A CA 2.894 54.927 52.037 -0.007 0.000 0.637 57 A CB -0.768 18.239 19.000 0.012 0.000 0.827 57 A HN -0.177 7.994 8.150 0.035 0.000 0.450 58 G N -3.682 104.951 108.800 -0.278 0.000 2.501 58 G HA2 -0.357 2.584 3.960 -1.698 0.000 0.220 58 G HA3 -0.357 3.637 3.960 0.057 0.000 0.220 58 G C 0.619 175.305 174.900 -0.356 0.000 1.114 58 G CA 1.039 45.812 45.100 -0.545 0.000 0.757 58 G HN 0.350 8.440 8.290 -0.027 0.184 0.559 59 A N 3.292 126.059 122.820 -0.087 0.000 2.084 59 A HA -0.280 4.146 4.320 0.177 0.000 0.221 59 A C 1.698 179.362 177.584 0.133 0.000 1.161 59 A CA 2.281 54.368 52.037 0.084 0.000 0.653 59 A CB -0.746 18.303 19.000 0.081 0.000 0.802 59 A HN -0.188 7.757 8.150 -0.050 0.176 0.457 60 F N -3.171 116.734 119.950 -0.075 0.000 2.154 60 F HA -0.309 4.172 4.527 -0.077 0.000 0.301 60 F C 1.228 176.889 175.800 -0.232 0.000 1.087 60 F CA 2.625 60.541 58.000 -0.139 0.000 1.274 60 F CB -0.438 38.435 39.000 -0.212 0.000 1.009 60 F HN 0.029 8.286 8.300 -0.013 0.035 0.485 61 E N -4.271 115.654 120.200 -0.458 0.000 2.572 61 E HA 0.041 4.114 4.350 -0.461 0.000 0.220 61 E C -1.188 175.152 176.600 -0.433 0.000 0.945 61 E CA 0.110 56.236 56.400 -0.457 0.000 1.070 61 E CB 2.520 32.011 29.700 -0.349 0.000 1.090 61 E HN -0.296 7.458 8.360 -0.812 0.119 0.506 62 H N -3.084 115.911 119.070 -0.125 0.000 2.960 62 H HA -0.299 4.227 4.556 -0.050 0.000 0.325 62 H C -0.805 174.512 175.328 -0.017 0.000 1.301 62 H CA -0.176 55.842 56.048 -0.051 0.000 1.190 62 H CB -3.181 26.568 29.762 -0.021 0.000 1.462 62 H HN 0.249 8.253 8.280 -0.137 0.193 0.442 63 L N -1.137 120.144 121.223 0.096 0.000 2.466 63 L HA -0.006 4.391 4.340 0.095 0.000 0.257 63 L C 0.564 177.490 176.870 0.093 0.000 1.189 63 L CA -0.334 54.576 54.840 0.118 0.000 0.813 63 L CB 0.619 42.811 42.059 0.221 0.000 1.118 63 L HN -0.645 7.624 8.230 0.065 0.000 0.471 64 K N 0.598 121.039 120.400 0.069 0.000 2.483 64 K HA 0.383 4.727 4.320 0.039 0.000 0.256 64 K C -1.622 174.989 176.600 0.019 0.000 0.961 64 K CA -0.880 55.431 56.287 0.041 0.000 0.873 64 K CB 0.633 33.154 32.500 0.035 0.000 1.107 64 K HN -0.133 8.160 8.250 0.071 0.000 0.432 65 I N 3.325 123.897 120.570 0.005 0.000 2.493 65 I HA 0.692 5.005 4.170 -0.035 -0.165 0.298 65 I C -0.331 175.795 176.117 0.016 0.000 0.998 65 I CA -1.710 59.578 61.300 -0.021 0.000 1.137 65 I CB 2.477 40.433 38.000 -0.074 0.000 1.310 65 I HN 0.300 8.517 8.210 0.011 0.000 0.445 66 I N 4.485 125.083 120.570 0.048 0.000 2.447 66 I HA 0.443 4.652 4.170 0.065 0.000 0.287 66 I C -2.190 174.010 176.117 0.139 0.000 1.023 66 I CA -3.405 57.937 61.300 0.069 0.000 1.083 66 I CB 3.158 41.177 38.000 0.031 0.000 1.245 66 I HN 0.952 9.078 8.210 0.039 0.107 0.434 67 P HA 0.038 4.552 4.420 0.158 0.000 0.269 67 P C -0.583 176.722 177.300 0.008 0.000 1.252 67 P CA -0.510 62.685 63.100 0.158 0.000 0.780 67 P CB -0.663 31.151 31.700 0.190 0.000 0.829 68 E N 2.765 122.930 120.200 -0.059 0.000 2.467 68 E HA -0.176 4.152 4.350 -0.036 0.000 0.264 68 E C -0.574 175.984 176.600 -0.069 0.000 1.020 68 E CA 0.410 56.771 56.400 -0.065 0.000 0.945 68 E CB 0.473 30.122 29.700 -0.085 0.000 0.942 68 E HN 0.022 8.324 8.360 -0.097 0.000 0.449 69 K N 2.143 122.516 120.400 -0.046 0.000 2.543 69 K HA 0.058 4.348 4.320 -0.050 0.000 0.255 69 K C -2.154 174.427 176.600 -0.032 0.000 0.934 69 K CA -0.189 56.075 56.287 -0.039 0.000 0.810 69 K CB 1.713 34.199 32.500 -0.024 0.000 1.315 69 K HN 0.033 8.261 8.250 -0.037 0.000 0.433 70 E N 3.931 124.112 120.200 -0.032 0.000 2.502 70 E HA 0.319 4.656 4.350 -0.021 0.000 0.261 70 E C -1.275 175.311 176.600 -0.022 0.000 0.974 70 E CA -0.351 56.034 56.400 -0.025 0.000 0.795 70 E CB 0.592 30.276 29.700 -0.026 0.000 1.385 70 E HN 0.236 8.574 8.360 -0.036 0.000 0.400 71 A N 0.000 122.810 122.820 -0.017 0.000 0.000 71 A HA 0.000 4.312 4.320 -0.013 0.000 0.000 71 A CA 0.000 52.028 52.037 -0.015 0.000 0.000 71 A CB 0.000 18.990 19.000 -0.016 0.000 0.000 71 A HN 0.000 8.141 8.150 -0.016 0.000 0.000