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 2kor_1_A DATA FIRST_RESID 1 DATA SEQUENCE AATQEEIVAG LAEIVNEIAG IPVEDVKLDK SFTDDLDVDS LSMVEVVVAA DATA SEQUENCE EERFDVKIPD DDVKNLKTVG DATKYILDHQ 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 A HA 0.000 4.361 4.320 0.069 0.000 0.244 1 A C 0.000 177.646 177.584 0.103 0.000 1.274 1 A CA 0.000 52.084 52.037 0.078 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 A N -0.121 122.743 122.820 0.073 0.000 2.557 2 A HA 0.411 4.787 4.320 0.095 0.000 0.292 2 A C -2.775 174.807 177.584 -0.004 0.000 1.139 2 A CA 0.010 52.088 52.037 0.069 0.000 0.665 2 A CB 2.589 21.663 19.000 0.123 0.000 1.285 2 A HN 0.584 9.050 8.150 0.040 -0.292 0.433 3 T N -3.025 111.519 114.554 -0.016 0.000 2.762 3 T HA 0.251 4.579 4.350 -0.037 0.000 0.272 3 T C 0.522 175.176 174.700 -0.076 0.000 0.982 3 T CA -1.354 60.725 62.100 -0.035 0.000 1.013 3 T CB 1.713 70.578 68.868 -0.005 0.000 1.309 3 T HN -0.365 7.883 8.240 0.014 0.000 0.572 4 Q N 0.334 120.100 119.800 -0.057 0.000 2.119 4 Q HA -0.371 3.911 4.340 -0.097 0.000 0.201 4 Q C 1.597 177.574 176.000 -0.038 0.000 0.972 4 Q CA 4.256 60.022 55.803 -0.062 0.000 0.847 4 Q CB -0.392 28.323 28.738 -0.039 0.000 0.903 4 Q HN 0.588 8.836 8.270 -0.037 0.000 0.433 5 E N -2.215 117.978 120.200 -0.013 0.000 2.268 5 E HA -0.256 4.100 4.350 0.010 0.000 0.195 5 E C 1.977 178.602 176.600 0.042 0.000 0.995 5 E CA 2.783 59.190 56.400 0.012 0.000 0.836 5 E CB -1.051 28.658 29.700 0.015 0.000 0.763 5 E HN 0.503 8.845 8.360 -0.014 0.009 0.491 6 E N -2.174 118.054 120.200 0.046 0.000 2.190 6 E HA -0.107 4.339 4.350 0.159 0.000 0.191 6 E C 1.522 178.248 176.600 0.210 0.000 0.978 6 E CA 1.250 57.737 56.400 0.145 0.000 0.839 6 E CB 0.305 30.121 29.700 0.193 0.000 0.787 6 E HN -0.763 7.450 8.360 0.009 0.153 0.473 7 I N 0.582 121.102 120.570 -0.082 0.000 2.141 7 I HA -0.403 3.509 4.170 -0.429 0.000 0.236 7 I C 2.030 178.188 176.117 0.068 0.000 1.071 7 I CA 4.360 65.526 61.300 -0.224 0.000 1.345 7 I CB 0.068 37.828 38.000 -0.398 0.000 1.066 7 I HN 0.009 8.055 8.210 -0.130 0.086 0.406 8 V N 0.313 120.235 119.914 0.013 0.000 2.220 8 V HA -0.440 3.686 4.120 0.010 0.000 0.246 8 V C 2.382 178.509 176.094 0.055 0.000 1.049 8 V CA 4.509 66.821 62.300 0.020 0.000 1.003 8 V CB -1.163 30.652 31.823 -0.013 0.000 0.634 8 V HN 0.453 8.522 8.190 -0.029 0.103 0.444 9 A N -1.705 121.148 122.820 0.055 0.000 1.933 9 A HA -0.242 4.103 4.320 0.041 0.000 0.218 9 A C 2.366 180.005 177.584 0.093 0.000 1.175 9 A CA 3.020 55.092 52.037 0.059 0.000 0.628 9 A CB -0.587 18.441 19.000 0.047 0.000 0.814 9 A HN 0.014 8.189 8.150 0.042 0.000 0.444 10 G N -1.919 106.973 108.800 0.153 0.000 2.402 10 G HA2 -0.235 4.019 3.960 0.118 0.000 0.216 10 G HA3 -0.235 4.098 3.960 0.289 -0.199 0.216 10 G C 1.405 176.409 174.900 0.175 0.000 1.162 10 G CA 1.447 46.658 45.100 0.185 0.000 0.777 10 G HN -0.835 7.462 8.290 0.167 0.094 0.539 11 L N 1.716 123.090 121.223 0.252 0.000 2.079 11 L HA -0.425 4.051 4.340 0.225 0.000 0.210 11 L C 1.736 178.692 176.870 0.142 0.000 1.081 11 L CA 2.881 57.862 54.840 0.235 0.000 0.752 11 L CB -0.266 41.978 42.059 0.309 0.000 0.896 11 L HN 0.434 8.725 8.230 0.294 0.116 0.433 12 A N -2.818 120.063 122.820 0.101 0.000 2.015 12 A HA -0.328 4.031 4.320 0.066 0.000 0.219 12 A C 2.055 179.670 177.584 0.051 0.000 1.163 12 A CA 2.931 55.006 52.037 0.064 0.000 0.646 12 A CB -0.871 18.153 19.000 0.040 0.000 0.806 12 A HN -0.311 7.882 8.150 0.103 0.018 0.448 13 E N -0.617 119.613 120.200 0.050 0.000 2.028 13 E HA -0.342 4.023 4.350 0.025 0.000 0.191 13 E C 2.329 178.943 176.600 0.022 0.000 0.988 13 E CA 2.919 59.337 56.400 0.030 0.000 0.799 13 E CB -0.079 29.636 29.700 0.024 0.000 0.755 13 E HN -0.642 7.624 8.360 0.065 0.133 0.447 14 I N 0.103 120.687 120.570 0.023 0.000 2.179 14 I HA -0.504 3.661 4.170 -0.009 0.000 0.242 14 I C 1.757 177.892 176.117 0.030 0.000 1.088 14 I CA 3.677 64.983 61.300 0.009 0.000 1.357 14 I CB -0.271 37.723 38.000 -0.010 0.000 1.051 14 I HN -0.554 7.677 8.210 0.035 0.000 0.409 15 V N -0.252 119.699 119.914 0.061 0.000 2.594 15 V HA -0.631 3.530 4.120 0.069 0.000 0.253 15 V C 1.629 177.749 176.094 0.043 0.000 1.069 15 V CA 4.891 67.233 62.300 0.070 0.000 1.082 15 V CB -0.758 31.128 31.823 0.105 0.000 0.680 15 V HN 0.759 8.877 8.190 0.079 0.119 0.469 16 N N -1.972 116.748 118.700 0.033 0.000 2.331 16 N HA -0.225 4.645 4.740 0.022 -0.117 0.180 16 N C 2.071 177.590 175.510 0.015 0.000 1.019 16 N CA 3.088 56.151 53.050 0.022 0.000 0.881 16 N CB 0.050 38.548 38.487 0.019 0.000 0.972 16 N HN -0.239 8.034 8.380 0.036 0.130 0.435 17 E N 0.596 120.803 120.200 0.012 0.000 2.033 17 E HA -0.214 4.139 4.350 0.004 0.000 0.189 17 E C 1.946 178.550 176.600 0.006 0.000 0.979 17 E CA 1.997 58.400 56.400 0.005 0.000 0.802 17 E CB -0.089 29.609 29.700 -0.002 0.000 0.763 17 E HN -0.467 7.755 8.360 0.015 0.147 0.449 18 I N -2.447 118.128 120.570 0.008 0.000 2.127 18 I HA -0.398 3.772 4.170 0.001 0.000 0.241 18 I C 1.681 177.805 176.117 0.011 0.000 1.075 18 I CA 2.161 63.465 61.300 0.007 0.000 1.334 18 I CB -0.432 37.574 38.000 0.010 0.000 1.040 18 I HN 0.025 8.242 8.210 0.011 0.000 0.405 19 A N -2.311 120.520 122.820 0.019 0.000 1.995 19 A HA 0.094 4.423 4.320 0.014 0.000 0.200 19 A C -0.010 177.584 177.584 0.016 0.000 1.566 19 A CA 0.541 52.590 52.037 0.019 0.000 0.895 19 A CB 2.396 21.412 19.000 0.028 0.000 1.046 19 A HN -0.035 8.024 8.150 0.024 0.106 0.523 20 G N -2.012 106.799 108.800 0.019 0.000 2.189 20 G HA2 -0.207 3.899 3.960 0.014 0.000 0.113 20 G HA3 -0.207 3.760 3.960 0.012 0.000 0.113 20 G C -0.976 173.933 174.900 0.015 0.000 1.038 20 G CA -0.386 44.723 45.100 0.015 0.000 0.704 20 G HN -0.024 8.178 8.290 0.024 0.103 0.490 21 I N 1.903 122.486 120.570 0.021 0.000 2.428 21 I HA 0.245 4.423 4.170 0.013 0.000 0.289 21 I C -1.921 174.206 176.117 0.016 0.000 1.019 21 I CA -4.378 56.933 61.300 0.018 0.000 1.351 21 I CB -0.947 37.067 38.000 0.025 0.000 1.412 21 I HN -0.768 7.458 8.210 0.027 0.000 0.513 22 P HA -0.039 4.386 4.420 0.008 0.000 0.265 22 P C -0.022 177.284 177.300 0.010 0.000 1.167 22 P CA 0.186 63.291 63.100 0.007 0.000 0.760 22 P CB 0.487 32.189 31.700 0.003 0.000 0.783 23 V N -3.685 116.237 119.914 0.012 0.000 3.593 23 V HA -0.165 4.138 4.120 0.022 -0.169 0.275 23 V C -0.758 175.345 176.094 0.015 0.000 1.237 23 V CA 1.683 63.993 62.300 0.017 0.000 1.194 23 V CB -0.335 31.497 31.823 0.016 0.000 0.949 23 V HN 0.248 8.444 8.190 0.010 0.000 0.467 24 E N -5.136 115.068 120.200 0.008 0.000 2.744 24 E HA 0.111 4.465 4.350 0.007 0.000 0.210 24 E C -1.159 175.436 176.600 -0.008 0.000 0.950 24 E CA -0.300 56.102 56.400 0.003 0.000 1.282 24 E CB 0.081 29.782 29.700 0.001 0.000 1.123 24 E HN -0.385 7.841 8.360 0.006 0.137 0.544 25 D N 0.272 120.667 120.400 -0.009 0.000 2.349 25 D HA -0.003 4.623 4.640 -0.023 0.000 0.214 25 D C -0.350 175.926 176.300 -0.041 0.000 1.063 25 D CA 0.924 54.912 54.000 -0.021 0.000 0.847 25 D CB 0.862 41.654 40.800 -0.013 0.000 0.933 25 D HN -0.044 8.227 8.370 -0.001 0.099 0.513 26 V N 2.289 122.179 119.914 -0.040 0.000 2.125 26 V HA -0.016 4.031 4.120 -0.122 0.000 0.263 26 V C -1.646 174.391 176.094 -0.094 0.000 1.365 26 V CA -0.768 61.484 62.300 -0.081 0.000 1.276 26 V CB -1.395 30.408 31.823 -0.033 0.000 1.350 26 V HN -0.172 7.939 8.190 -0.019 0.067 0.487 27 K N 2.434 122.773 120.400 -0.102 0.000 2.109 27 K HA 0.144 4.425 4.320 -0.065 0.000 0.243 27 K C 1.372 177.900 176.600 -0.120 0.000 1.006 27 K CA -2.054 54.181 56.287 -0.087 0.000 0.917 27 K CB 1.106 33.568 32.500 -0.064 0.000 1.081 27 K HN -0.706 7.435 8.250 -0.103 0.048 0.468 28 L N 0.384 121.553 121.223 -0.090 0.000 2.081 28 L HA -0.363 3.913 4.340 -0.106 0.000 0.212 28 L C 0.539 177.350 176.870 -0.099 0.000 1.080 28 L CA 3.628 58.414 54.840 -0.090 0.000 0.754 28 L CB -0.544 41.481 42.059 -0.058 0.000 0.893 28 L HN 0.502 8.691 8.230 -0.067 0.000 0.433 29 D N -8.207 112.142 120.400 -0.086 0.000 2.342 29 D HA -0.078 4.518 4.640 -0.074 0.000 0.221 29 D C -0.669 175.572 176.300 -0.097 0.000 1.101 29 D CA -0.310 53.643 54.000 -0.078 0.000 0.837 29 D CB -0.916 39.852 40.800 -0.053 0.000 0.938 29 D HN -0.057 8.245 8.370 -0.077 0.022 0.508 30 K N 0.724 121.039 120.400 -0.142 0.000 2.334 30 K HA 0.336 4.587 4.320 -0.116 0.000 0.265 30 K C -1.289 175.158 176.600 -0.255 0.000 1.039 30 K CA -1.983 54.206 56.287 -0.164 0.000 0.920 30 K CB 0.303 32.708 32.500 -0.159 0.000 1.160 30 K HN -0.121 7.840 8.250 -0.163 0.191 0.451 31 S N 4.756 120.353 115.700 -0.172 0.000 2.531 31 S HA -0.023 4.465 4.470 -0.199 -0.137 0.279 31 S C 1.304 175.836 174.600 -0.113 0.000 1.305 31 S CA -0.647 57.466 58.200 -0.145 0.000 1.058 31 S CB 0.551 63.724 63.200 -0.046 0.000 0.899 31 S HN 0.490 8.732 8.310 -0.113 0.000 0.493 32 F N 7.650 127.585 119.950 -0.025 0.000 2.046 32 F HA -0.309 4.210 4.527 -0.013 0.000 0.297 32 F C 1.644 177.433 175.800 -0.018 0.000 1.123 32 F CA 4.057 62.045 58.000 -0.020 0.000 1.199 32 F CB -0.022 38.962 39.000 -0.026 0.000 0.972 32 F HN 0.953 9.195 8.300 -0.096 0.000 0.474 33 T N -4.318 110.356 114.554 0.200 0.000 3.278 33 T HA 0.014 4.420 4.350 0.095 0.000 0.251 33 T C -1.014 173.719 174.700 0.054 0.000 1.039 33 T CA 0.496 62.656 62.100 0.101 0.000 0.935 33 T CB -1.144 67.766 68.868 0.071 0.000 1.034 33 T HN -0.033 8.347 8.240 0.233 0.000 0.575 34 D N 0.952 121.376 120.400 0.040 0.000 2.971 34 D HA 0.082 4.731 4.640 0.016 0.000 0.221 34 D C -0.011 176.290 176.300 0.003 0.000 1.406 34 D CA 1.709 55.718 54.000 0.015 0.000 1.328 34 D CB 1.665 42.468 40.800 0.005 0.000 1.369 34 D HN -0.554 7.652 8.370 0.048 0.193 0.364 35 D N -0.962 119.431 120.400 -0.012 0.000 2.324 35 D HA 0.086 4.717 4.640 -0.014 0.000 0.212 35 D C 1.908 178.197 176.300 -0.018 0.000 0.984 35 D CA 1.708 55.695 54.000 -0.021 0.000 0.885 35 D CB 1.493 42.269 40.800 -0.040 0.000 0.996 35 D HN -0.292 7.962 8.370 -0.020 0.103 0.505 36 L N -2.119 119.093 121.223 -0.018 0.000 2.022 36 L HA -0.148 4.184 4.340 -0.015 0.000 0.204 36 L C 0.486 177.370 176.870 0.023 0.000 1.076 36 L CA 1.610 56.448 54.840 -0.003 0.000 0.749 36 L CB 0.994 43.053 42.059 -0.000 0.000 0.903 36 L HN -0.091 8.124 8.230 -0.025 0.000 0.439 37 D N -1.332 119.095 120.400 0.044 0.000 4.847 37 D HA -0.319 4.403 4.640 0.053 -0.050 0.237 37 D C -1.062 175.268 176.300 0.051 0.000 1.164 37 D CA 0.865 54.891 54.000 0.044 0.000 1.196 37 D CB -0.109 40.706 40.800 0.025 0.000 0.717 37 D HN -0.162 8.242 8.370 0.056 0.000 0.348 38 V N 5.953 125.906 119.914 0.065 0.000 2.326 38 V HA 0.226 4.377 4.120 0.051 0.000 0.254 38 V C -0.642 175.473 176.094 0.036 0.000 1.022 38 V CA -1.832 60.505 62.300 0.062 0.000 1.074 38 V CB -0.169 31.718 31.823 0.107 0.000 1.305 38 V HN 0.328 8.559 8.190 0.068 0.000 0.506 39 D N 4.616 125.031 120.400 0.025 0.000 2.719 39 D HA -0.455 4.193 4.640 0.013 0.000 0.170 39 D C 0.008 176.314 176.300 0.010 0.000 1.631 39 D CA 2.428 56.436 54.000 0.014 0.000 1.883 39 D CB -0.470 40.335 40.800 0.009 0.000 1.378 39 D HN 0.704 9.090 8.370 0.026 0.000 0.448 40 S N -0.335 115.372 115.700 0.011 0.000 1.405 40 S HA -0.405 4.070 4.470 0.010 0.000 0.247 40 S C 0.114 174.711 174.600 -0.005 0.000 0.689 40 S CA 2.365 60.569 58.200 0.006 0.000 1.172 40 S CB -1.326 61.879 63.200 0.009 0.000 1.331 40 S HN 0.349 8.536 8.310 0.015 0.132 0.501 41 L N -3.564 117.656 121.223 -0.005 0.000 2.249 41 L HA 0.302 4.635 4.340 -0.012 0.000 0.207 41 L C 1.280 178.142 176.870 -0.015 0.000 1.090 41 L CA 2.049 56.883 54.840 -0.010 0.000 0.802 41 L CB 0.287 42.342 42.059 -0.006 0.000 0.947 41 L HN -0.464 7.837 8.230 -0.001 -0.071 0.453 42 S N 1.325 117.018 115.700 -0.012 0.000 2.561 42 S HA -0.034 4.547 4.470 -0.017 -0.121 0.225 42 S C 1.551 176.135 174.600 -0.026 0.000 0.977 42 S CA 2.481 60.672 58.200 -0.015 0.000 0.926 42 S CB -0.014 63.181 63.200 -0.009 0.000 0.769 42 S HN 0.373 9.083 8.310 -0.007 -0.404 0.533 43 M N 0.922 120.502 119.600 -0.033 0.000 2.255 43 M HA -0.326 4.124 4.480 -0.050 0.000 0.259 43 M C 1.144 177.389 176.300 -0.092 0.000 1.071 43 M CA 2.359 57.620 55.300 -0.065 0.000 1.074 43 M CB -1.996 30.555 32.600 -0.081 0.000 1.384 43 M HN -0.008 8.194 8.290 -0.025 0.073 0.415 44 V N -0.372 119.502 119.914 -0.067 0.000 2.626 44 V HA -0.478 3.592 4.120 -0.083 0.000 0.252 44 V C 1.898 177.961 176.094 -0.051 0.000 1.067 44 V CA 3.462 65.725 62.300 -0.063 0.000 1.081 44 V CB -0.880 30.918 31.823 -0.041 0.000 0.686 44 V HN -0.395 7.733 8.190 -0.052 0.031 0.468 45 E N -0.098 120.076 120.200 -0.042 0.000 2.216 45 E HA -0.336 3.995 4.350 -0.032 0.000 0.192 45 E C 2.256 178.832 176.600 -0.039 0.000 0.988 45 E CA 2.937 59.316 56.400 -0.034 0.000 0.834 45 E CB -0.137 29.548 29.700 -0.024 0.000 0.772 45 E HN 0.137 8.311 8.360 -0.040 0.162 0.479 46 V N 0.643 120.529 119.914 -0.047 0.000 2.295 46 V HA -0.542 3.563 4.120 -0.026 0.000 0.246 46 V C 1.560 177.619 176.094 -0.057 0.000 1.049 46 V CA 4.172 66.446 62.300 -0.044 0.000 1.024 46 V CB -0.362 31.430 31.823 -0.052 0.000 0.648 46 V HN -0.820 7.233 8.190 -0.050 0.107 0.447 47 V N -0.543 119.323 119.914 -0.079 0.000 2.231 47 V HA -0.541 3.553 4.120 -0.044 0.000 0.248 47 V C 1.968 178.040 176.094 -0.037 0.000 1.054 47 V CA 4.009 66.275 62.300 -0.057 0.000 1.015 47 V CB -1.357 30.429 31.823 -0.061 0.000 0.638 47 V HN -0.733 7.331 8.190 -0.099 0.067 0.444 48 V N 0.424 120.314 119.914 -0.039 0.000 2.250 48 V HA -0.537 3.750 4.120 -0.025 -0.182 0.250 48 V C 2.395 178.453 176.094 -0.061 0.000 1.060 48 V CA 4.154 66.432 62.300 -0.037 0.000 1.030 48 V CB -0.558 31.247 31.823 -0.031 0.000 0.643 48 V HN -0.028 8.137 8.190 -0.041 0.000 0.445 49 A N -2.519 120.257 122.820 -0.072 0.000 2.014 49 A HA -0.216 4.049 4.320 -0.092 0.000 0.218 49 A C 1.737 179.208 177.584 -0.189 0.000 1.163 49 A CA 2.660 54.636 52.037 -0.101 0.000 0.652 49 A CB -0.837 18.118 19.000 -0.074 0.000 0.808 49 A HN -0.346 7.769 8.150 -0.059 0.000 0.449 50 A N -0.780 121.920 122.820 -0.200 0.000 1.929 50 A HA -0.359 3.553 4.320 -0.680 0.000 0.216 50 A C 1.605 178.914 177.584 -0.458 0.000 1.176 50 A CA 2.844 54.630 52.037 -0.419 0.000 0.628 50 A CB -0.500 18.451 19.000 -0.081 0.000 0.816 50 A HN 0.239 8.201 8.150 -0.116 0.118 0.444 51 E N -1.340 118.775 120.200 -0.142 0.000 2.153 51 E HA -0.450 3.929 4.350 0.047 0.000 0.194 51 E C 1.944 178.493 176.600 -0.086 0.000 0.988 51 E CA 3.308 59.684 56.400 -0.040 0.000 0.811 51 E CB -0.186 29.519 29.700 0.008 0.000 0.746 51 E HN 0.523 8.643 8.360 -0.091 0.186 0.466 52 E N -1.112 119.011 120.200 -0.129 0.000 2.077 52 E HA -0.295 4.015 4.350 -0.067 0.000 0.193 52 E C 1.685 178.192 176.600 -0.156 0.000 0.989 52 E CA 2.839 59.172 56.400 -0.112 0.000 0.800 52 E CB 0.002 29.640 29.700 -0.102 0.000 0.746 52 E HN -0.292 7.892 8.360 -0.134 0.095 0.452 53 R N -0.998 119.313 120.500 -0.316 0.000 2.057 53 R HA -0.182 4.036 4.340 -0.202 0.000 0.229 53 R C 1.876 178.032 176.300 -0.239 0.000 1.136 53 R CA 1.779 57.654 56.100 -0.373 0.000 0.952 53 R CB 0.394 30.296 30.300 -0.664 0.000 0.848 53 R HN -0.581 7.323 8.270 -0.400 0.126 0.430 54 F N -7.789 112.178 119.950 0.030 0.000 2.754 54 F HA 0.019 4.564 4.527 0.030 0.000 0.297 54 F C -0.272 175.546 175.800 0.030 0.000 1.122 54 F CA -0.881 57.139 58.000 0.033 0.000 1.400 54 F CB 0.392 39.418 39.000 0.043 0.000 1.117 54 F HN -0.205 7.637 8.300 -0.764 0.000 0.587 55 D N 0.161 120.639 120.400 0.129 0.000 2.956 55 D HA -0.342 4.575 4.640 0.054 -0.244 0.240 55 D C -1.676 174.710 176.300 0.143 0.000 1.141 55 D CA 0.693 54.750 54.000 0.096 0.000 0.820 55 D CB -0.825 40.015 40.800 0.067 0.000 0.988 55 D HN -0.496 7.807 8.370 0.018 0.077 0.417 56 V N -1.946 118.073 119.914 0.175 0.000 2.994 56 V HA 0.225 4.445 4.120 0.167 0.000 0.318 56 V C -1.445 174.732 176.094 0.139 0.000 1.085 56 V CA -2.959 59.459 62.300 0.197 0.000 0.998 56 V CB 3.374 35.390 31.823 0.321 0.000 1.063 56 V HN -0.740 7.535 8.190 0.143 0.000 0.447 57 K N 5.260 125.744 120.400 0.140 0.000 2.575 57 K HA 0.312 4.831 4.320 0.089 -0.146 0.236 57 K C -1.401 175.295 176.600 0.160 0.000 0.976 57 K CA -1.161 55.192 56.287 0.110 0.000 0.985 57 K CB 0.440 32.978 32.500 0.064 0.000 1.198 57 K HN 0.456 8.700 8.250 0.165 0.105 0.464 58 I N 3.883 124.539 120.570 0.145 0.000 2.521 58 I HA 0.409 4.721 4.170 0.236 0.000 0.277 58 I C -2.476 173.703 176.117 0.104 0.000 1.054 58 I CA -2.860 58.542 61.300 0.170 0.000 1.117 58 I CB 1.444 39.548 38.000 0.174 0.000 1.217 58 I HN 0.560 9.275 8.210 0.110 -0.440 0.469 59 P HA 0.193 4.638 4.420 0.042 0.000 0.272 59 P C -0.013 177.314 177.300 0.046 0.000 1.240 59 P CA -0.813 62.322 63.100 0.058 0.000 0.791 59 P CB 0.997 32.730 31.700 0.055 0.000 0.978 60 D N -0.521 119.892 120.400 0.023 0.000 2.158 60 D HA -0.435 4.201 4.640 -0.006 0.000 0.197 60 D C 1.721 178.029 176.300 0.014 0.000 0.995 60 D CA 3.793 57.797 54.000 0.007 0.000 0.846 60 D CB -0.268 40.531 40.800 -0.001 0.000 0.941 60 D HN 0.260 8.642 8.370 0.019 0.000 0.456 61 D N -4.288 116.128 120.400 0.027 0.000 2.269 61 D HA -0.226 4.428 4.640 0.022 0.000 0.208 61 D C 0.625 176.957 176.300 0.054 0.000 0.963 61 D CA 1.980 55.999 54.000 0.033 0.000 0.864 61 D CB 0.127 40.947 40.800 0.033 0.000 0.936 61 D HN 0.048 8.419 8.370 0.029 0.017 0.505 62 D N -2.182 118.266 120.400 0.080 0.000 2.202 62 D HA -0.118 4.610 4.640 0.148 0.000 0.214 62 D C 2.108 178.473 176.300 0.109 0.000 0.967 62 D CA 2.412 56.497 54.000 0.141 0.000 0.871 62 D CB 1.171 42.096 40.800 0.209 0.000 1.020 62 D HN -0.576 7.662 8.370 0.071 0.175 0.474 63 V N 0.777 120.717 119.914 0.044 0.000 2.720 63 V HA -0.326 3.721 4.120 -0.122 0.000 0.256 63 V C 0.701 176.732 176.094 -0.104 0.000 1.082 63 V CA 2.394 64.654 62.300 -0.067 0.000 1.101 63 V CB -0.167 31.605 31.823 -0.085 0.000 0.693 63 V HN 0.020 8.241 8.190 0.051 0.000 0.479 64 K N -3.015 117.356 120.400 -0.049 0.000 2.589 64 K HA -0.181 4.104 4.320 -0.059 0.000 0.195 64 K C 0.628 177.201 176.600 -0.045 0.000 1.040 64 K CA 1.973 58.233 56.287 -0.044 0.000 0.950 64 K CB -0.834 31.656 32.500 -0.017 0.000 0.781 64 K HN -0.512 7.684 8.250 -0.017 0.044 0.486 65 N N -2.148 116.514 118.700 -0.063 0.000 2.200 65 N HA 0.095 4.814 4.740 -0.034 0.000 0.224 65 N C -0.116 175.324 175.510 -0.117 0.000 1.179 65 N CA 0.242 53.258 53.050 -0.056 0.000 0.877 65 N CB 1.524 40.005 38.487 -0.009 0.000 1.072 65 N HN -0.696 7.533 8.380 -0.082 0.102 0.519 66 L N -0.734 120.385 121.223 -0.173 0.000 2.490 66 L HA 0.033 4.221 4.340 -0.254 0.000 0.245 66 L C -0.301 176.550 176.870 -0.032 0.000 1.185 66 L CA 0.467 55.196 54.840 -0.186 0.000 0.813 66 L CB 0.668 42.577 42.059 -0.251 0.000 1.233 66 L HN -0.276 7.799 8.230 -0.166 0.054 0.489 67 K N -2.246 118.188 120.400 0.056 0.000 2.873 67 K HA 0.115 4.489 4.320 0.090 0.000 0.241 67 K C -0.671 176.007 176.600 0.130 0.000 1.985 67 K CA 0.087 56.425 56.287 0.085 0.000 1.171 67 K CB 1.862 34.371 32.500 0.015 0.000 2.288 67 K HN 0.040 8.331 8.250 0.067 0.000 0.422 68 T N -2.889 111.669 114.554 0.006 0.000 2.889 68 T HA 0.497 4.779 4.350 -0.318 -0.123 0.278 68 T C 1.265 175.828 174.700 -0.229 0.000 0.995 68 T CA -1.529 60.463 62.100 -0.180 0.000 0.966 68 T CB 3.367 72.153 68.868 -0.137 0.000 1.237 68 T HN 0.342 9.016 8.240 0.003 -0.433 0.591 69 V N -2.684 116.994 119.914 -0.392 0.000 3.306 69 V HA 0.145 4.239 4.120 -0.043 0.000 0.264 69 V C 1.281 177.328 176.094 -0.078 0.000 1.149 69 V CA 1.808 63.981 62.300 -0.212 0.000 1.143 69 V CB -0.667 31.018 31.823 -0.230 0.000 0.767 69 V HN -0.180 7.743 8.190 -0.444 0.000 0.476 70 G N 0.790 109.539 108.800 -0.084 0.000 2.418 70 G HA2 -0.339 3.596 3.960 -0.042 0.000 0.217 70 G HA3 -0.339 3.594 3.960 -0.045 0.000 0.217 70 G C 0.532 175.425 174.900 -0.013 0.000 1.158 70 G CA 2.518 47.592 45.100 -0.044 0.000 0.771 70 G HN -0.562 7.611 8.290 -0.120 0.045 0.545 71 D N 2.038 122.431 120.400 -0.010 0.000 2.103 71 D HA -0.249 4.406 4.640 0.025 0.000 0.199 71 D C 2.144 178.454 176.300 0.017 0.000 0.978 71 D CA 3.602 57.602 54.000 0.001 0.000 0.829 71 D CB -0.271 40.503 40.800 -0.044 0.000 0.981 71 D HN -0.662 7.693 8.370 -0.026 0.000 0.464 72 A N -0.821 122.020 122.820 0.034 0.000 1.940 72 A HA -0.293 4.016 4.320 -0.018 0.000 0.219 72 A C 1.985 179.610 177.584 0.067 0.000 1.176 72 A CA 3.022 55.104 52.037 0.075 0.000 0.631 72 A CB -0.689 18.468 19.000 0.261 0.000 0.814 72 A HN -0.251 7.879 8.150 0.057 0.054 0.446 73 T N 1.071 115.637 114.554 0.021 0.000 2.595 73 T HA -0.444 3.854 4.350 -0.086 0.000 0.264 73 T C 1.751 176.452 174.700 0.002 0.000 1.058 73 T CA 5.896 67.979 62.100 -0.027 0.000 1.166 73 T CB -0.447 68.398 68.868 -0.037 0.000 0.863 73 T HN 0.245 8.369 8.240 0.016 0.125 0.415 74 K N 1.175 121.599 120.400 0.039 0.000 2.283 74 K HA -0.266 4.066 4.320 0.019 0.000 0.202 74 K C 2.025 178.677 176.600 0.086 0.000 1.048 74 K CA 2.432 58.748 56.287 0.048 0.000 0.948 74 K CB -0.992 31.537 32.500 0.049 0.000 0.742 74 K HN -0.740 7.534 8.250 0.041 0.000 0.458 75 Y N 2.038 122.309 120.300 -0.047 0.000 2.153 75 Y HA -0.290 4.225 4.550 -0.058 0.000 0.289 75 Y C 1.978 177.819 175.900 -0.098 0.000 1.127 75 Y CA 3.957 61.997 58.100 -0.100 0.000 1.131 75 Y CB 0.692 39.056 38.460 -0.159 0.000 0.995 75 Y HN -0.775 7.488 8.280 0.203 0.138 0.505 76 I N -1.281 119.367 120.570 0.131 0.000 2.286 76 I HA -0.633 3.608 4.170 0.119 0.000 0.248 76 I C 1.719 177.848 176.117 0.021 0.000 1.115 76 I CA 4.214 65.549 61.300 0.059 0.000 1.392 76 I CB 0.112 38.068 38.000 -0.073 0.000 1.065 76 I HN 0.399 8.588 8.210 0.163 0.118 0.418 77 L N -3.431 117.785 121.223 -0.012 0.000 2.079 77 L HA -0.379 3.945 4.340 -0.027 0.000 0.210 77 L C 2.400 179.284 176.870 0.023 0.000 1.081 77 L CA 2.805 57.639 54.840 -0.010 0.000 0.752 77 L CB -0.605 41.442 42.059 -0.020 0.000 0.896 77 L HN -0.305 7.908 8.230 -0.015 0.008 0.433 78 D N -3.522 116.907 120.400 0.049 0.000 2.289 78 D HA -0.076 4.568 4.640 0.006 0.000 0.207 78 D C 0.847 177.170 176.300 0.038 0.000 0.966 78 D CA 1.850 55.877 54.000 0.044 0.000 0.868 78 D CB 0.447 41.277 40.800 0.050 0.000 0.943 78 D HN -0.547 7.745 8.370 0.051 0.109 0.514 79 H N -2.707 116.299 119.070 -0.107 0.000 2.549 79 H HA 0.206 4.705 4.556 -0.096 0.000 0.279 79 H C -0.868 174.455 175.328 -0.008 0.000 1.018 79 H CA 0.002 56.000 56.048 -0.084 0.000 1.175 79 H CB 0.794 30.485 29.762 -0.119 0.000 1.485 79 H HN -0.460 7.773 8.280 0.191 0.162 0.543 80 Q N -2.331 117.531 119.800 0.103 0.000 2.252 80 Q HA 0.441 4.922 4.340 0.116 -0.071 0.256 80 Q C -1.921 174.111 176.000 0.053 0.000 1.020 80 Q CA -1.804 54.057 55.803 0.097 0.000 0.913 80 Q CB 2.929 31.735 28.738 0.114 0.000 1.286 80 Q HN -0.786 7.465 8.270 0.081 0.068 0.480 81 A N 0.000 122.854 122.820 0.057 0.000 0.000 81 A HA 0.000 4.333 4.320 0.022 0.000 0.000 81 A CA 0.000 52.058 52.037 0.035 0.000 0.000 81 A CB 0.000 19.017 19.000 0.028 0.000 0.000 81 A HN 0.000 8.196 8.150 0.077 0.000 0.000