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 1fvq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AREVILAVHG MTCSACTNTI NTQLRALKGV TKCDISLVTN ECQVTYDNEV DATA SEQUENCE TADSIKEIIE DCGFDCEILR DS 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 4.374 4.320 0.090 0.000 0.000 1 A C 0.000 177.594 177.584 0.017 0.000 0.000 1 A CA 0.000 52.067 52.037 0.050 0.000 0.000 1 A CB 0.000 19.026 19.000 0.044 0.000 0.000 2 R N 2.785 123.297 120.500 0.019 0.000 2.541 2 R HA 0.206 4.508 4.340 -0.064 0.000 0.263 2 R C -1.798 174.350 176.300 -0.253 0.000 1.112 2 R CA -1.731 54.318 56.100 -0.085 0.000 1.170 2 R CB 2.143 32.435 30.300 -0.013 0.000 1.167 2 R HN 0.708 8.943 8.270 0.103 0.096 0.582 3 E N 0.895 120.907 120.200 -0.314 0.000 2.222 3 E HA 0.462 4.769 4.350 -0.396 -0.195 0.267 3 E C -1.928 174.384 176.600 -0.480 0.000 0.884 3 E CA -1.408 54.774 56.400 -0.363 0.000 0.764 3 E CB 2.988 32.575 29.700 -0.188 0.000 1.169 3 E HN 0.199 8.409 8.360 -0.249 0.000 0.413 4 V N 4.461 124.037 119.914 -0.563 0.000 2.667 4 V HA 0.374 4.464 4.120 -0.234 -0.110 0.308 4 V C -2.623 173.374 176.094 -0.162 0.000 1.048 4 V CA -2.517 59.591 62.300 -0.320 0.000 0.928 4 V CB 3.554 35.231 31.823 -0.242 0.000 1.004 4 V HN 0.723 8.593 8.190 -0.532 0.000 0.444 5 I N 6.604 127.118 120.570 -0.093 0.000 2.466 5 I HA 0.736 5.055 4.170 -0.068 -0.189 0.289 5 I C -2.114 173.979 176.117 -0.041 0.000 1.026 5 I CA -1.981 59.280 61.300 -0.065 0.000 1.078 5 I CB 2.729 40.693 38.000 -0.061 0.000 1.249 5 I HN 0.819 8.874 8.210 -0.078 0.108 0.429 6 L N 3.259 124.456 121.223 -0.043 0.000 2.422 6 L HA 0.836 5.306 4.340 -0.028 -0.148 0.264 6 L C -2.494 174.328 176.870 -0.080 0.000 0.984 6 L CA -1.994 52.820 54.840 -0.042 0.000 0.819 6 L CB 4.003 46.047 42.059 -0.025 0.000 1.330 6 L HN 0.945 9.144 8.230 -0.053 0.000 0.410 7 A N 0.840 123.599 122.820 -0.101 0.000 2.354 7 A HA 0.320 4.658 4.320 -0.143 -0.103 0.281 7 A C -1.772 175.567 177.584 -0.407 0.000 1.174 7 A CA -0.989 50.935 52.037 -0.189 0.000 0.828 7 A CB 0.828 19.776 19.000 -0.086 0.000 1.099 7 A HN 0.948 9.058 8.150 -0.067 0.000 0.516 8 V N 7.387 127.069 119.914 -0.387 0.000 2.313 8 V HA 0.160 4.060 4.120 -0.367 0.000 0.278 8 V C -0.757 175.115 176.094 -0.370 0.000 1.017 8 V CA -0.588 61.490 62.300 -0.369 0.000 0.823 8 V CB 1.183 32.860 31.823 -0.244 0.000 1.010 8 V HN 0.377 8.287 8.190 -0.274 0.116 0.443 9 H N 7.428 126.523 119.070 0.041 0.000 2.344 9 H HA 0.057 4.633 4.556 0.032 0.000 0.333 9 H C 1.329 176.730 175.328 0.122 0.000 1.607 9 H CA 0.383 56.466 56.048 0.059 0.000 1.455 9 H CB 0.894 30.692 29.762 0.061 0.000 1.716 9 H HN 0.575 8.535 8.280 -0.534 0.000 0.646 10 G N -0.386 108.573 108.800 0.265 0.000 3.548 10 G HA2 -0.402 3.687 3.960 0.215 0.000 0.224 10 G HA3 -0.402 3.809 3.960 0.418 0.000 0.224 10 G C -0.284 174.779 174.900 0.271 0.000 1.351 10 G CA 0.945 46.221 45.100 0.294 0.000 0.905 10 G HN 0.275 8.719 8.290 0.257 0.000 0.561 11 M N 2.512 122.211 119.600 0.164 0.000 2.274 11 M HA -0.375 4.144 4.480 0.064 0.000 0.377 11 M C -0.405 175.915 176.300 0.034 0.000 1.428 11 M CA 1.598 56.887 55.300 -0.018 0.000 0.907 11 M CB -0.099 32.342 32.600 -0.265 0.000 1.974 11 M HN -0.198 8.079 8.290 0.105 0.076 0.479 12 T N 4.192 118.781 114.554 0.059 0.000 3.567 12 T HA 0.220 4.585 4.350 0.025 0.000 0.314 12 T C -0.964 173.758 174.700 0.035 0.000 0.942 12 T CA 0.454 62.581 62.100 0.044 0.000 0.997 12 T CB 0.467 69.371 68.868 0.061 0.000 1.205 12 T HN 0.424 8.724 8.240 0.099 0.000 0.518 13 C N -0.646 118.670 119.300 0.026 0.000 3.302 13 C HA 0.327 4.795 4.460 0.013 0.000 0.347 13 C C 0.374 175.367 174.990 0.004 0.000 1.218 13 C CA -1.456 57.575 59.018 0.022 0.000 1.234 13 C CB 1.945 29.710 27.740 0.041 0.000 1.551 13 C HN -0.303 7.934 8.230 0.012 0.000 0.501 14 S N 4.203 119.903 115.700 0.001 0.000 2.382 14 S HA -0.304 4.150 4.470 -0.027 0.000 0.228 14 S C 1.327 175.925 174.600 -0.004 0.000 1.027 14 S CA 2.976 61.170 58.200 -0.010 0.000 0.991 14 S CB -0.181 63.016 63.200 -0.006 0.000 0.823 14 S HN 0.485 8.798 8.310 0.004 0.000 0.469 15 A N 1.691 124.523 122.820 0.019 0.000 1.958 15 A HA -0.294 4.044 4.320 0.029 0.000 0.221 15 A C 1.920 179.536 177.584 0.054 0.000 1.178 15 A CA 2.807 54.867 52.037 0.038 0.000 0.642 15 A CB -1.090 17.942 19.000 0.052 0.000 0.816 15 A HN 0.349 8.512 8.150 0.022 0.000 0.453 16 C N -2.433 116.897 119.300 0.050 0.000 2.442 16 C HA -0.377 4.236 4.460 0.256 0.000 0.279 16 C C 1.901 176.806 174.990 -0.142 0.000 1.237 16 C CA 4.685 63.720 59.018 0.029 0.000 1.722 16 C CB -1.787 25.912 27.740 -0.069 0.000 2.056 16 C HN -0.101 8.012 8.230 0.037 0.140 0.469 17 T N 1.924 116.381 114.554 -0.162 0.000 2.720 17 T HA -0.392 3.826 4.350 -0.219 0.000 0.268 17 T C 1.919 176.574 174.700 -0.075 0.000 1.037 17 T CA 4.362 66.372 62.100 -0.150 0.000 1.144 17 T CB -0.315 68.481 68.868 -0.119 0.000 0.864 17 T HN -0.540 7.624 8.240 -0.125 0.000 0.444 18 N N 2.134 120.813 118.700 -0.036 0.000 2.037 18 N HA -0.343 4.566 4.740 -0.012 -0.177 0.196 18 N C 2.703 178.218 175.510 0.007 0.000 1.034 18 N CA 4.086 57.131 53.050 -0.008 0.000 0.861 18 N CB -0.178 38.312 38.487 0.005 0.000 1.039 18 N HN 0.231 8.590 8.380 -0.034 0.000 0.427 19 T N 1.856 116.430 114.554 0.033 0.000 2.674 19 T HA -0.405 3.979 4.350 0.057 0.000 0.265 19 T C 1.515 176.251 174.700 0.060 0.000 1.039 19 T CA 4.895 67.037 62.100 0.071 0.000 1.150 19 T CB -0.033 68.921 68.868 0.142 0.000 0.864 19 T HN -0.133 8.060 8.240 0.037 0.069 0.427 20 I N 1.081 121.664 120.570 0.021 0.000 2.058 20 I HA -0.604 3.598 4.170 0.053 0.000 0.235 20 I C 1.399 177.513 176.117 -0.005 0.000 1.053 20 I CA 4.914 66.210 61.300 -0.008 0.000 1.313 20 I CB -0.234 37.681 38.000 -0.142 0.000 1.039 20 I HN 0.234 8.429 8.210 -0.025 0.000 0.396 21 N N -0.680 118.003 118.700 -0.027 0.000 2.060 21 N HA -0.466 4.265 4.740 -0.015 0.000 0.195 21 N C 2.017 177.528 175.510 0.002 0.000 1.028 21 N CA 3.464 56.505 53.050 -0.016 0.000 0.861 21 N CB -0.485 37.986 38.487 -0.027 0.000 1.029 21 N HN 0.375 8.623 8.380 -0.052 0.101 0.428 22 T N 3.012 117.571 114.554 0.008 0.000 2.652 22 T HA -0.399 3.958 4.350 0.011 0.000 0.267 22 T C 2.135 176.847 174.700 0.020 0.000 1.039 22 T CA 4.826 66.935 62.100 0.014 0.000 1.153 22 T CB -0.398 68.480 68.868 0.017 0.000 0.863 22 T HN 0.084 8.327 8.240 0.005 0.000 0.428 23 Q N 1.445 121.262 119.800 0.028 0.000 2.077 23 Q HA -0.315 4.042 4.340 0.028 0.000 0.206 23 Q C 2.606 178.623 176.000 0.028 0.000 0.989 23 Q CA 3.179 59.001 55.803 0.032 0.000 0.853 23 Q CB -0.438 28.328 28.738 0.047 0.000 0.907 23 Q HN -0.200 8.090 8.270 0.033 0.000 0.418 24 L N -1.882 119.358 121.223 0.028 0.000 1.989 24 L HA -0.430 3.931 4.340 0.036 0.000 0.211 24 L C 2.588 179.477 176.870 0.031 0.000 1.071 24 L CA 2.655 57.515 54.840 0.033 0.000 0.749 24 L CB -0.501 41.579 42.059 0.035 0.000 0.890 24 L HN 0.312 8.558 8.230 0.026 0.000 0.431 25 R N -0.897 119.618 120.500 0.025 0.000 2.139 25 R HA -0.399 3.958 4.340 0.028 0.000 0.243 25 R C 1.621 177.933 176.300 0.019 0.000 1.145 25 R CA 2.534 58.647 56.100 0.022 0.000 0.976 25 R CB -0.327 29.983 30.300 0.015 0.000 0.866 25 R HN 0.256 8.538 8.270 0.020 0.000 0.449 26 A N -3.697 119.133 122.820 0.017 0.000 2.167 26 A HA -0.098 4.228 4.320 0.011 0.000 0.214 26 A C 1.228 178.817 177.584 0.009 0.000 1.151 26 A CA 1.033 53.078 52.037 0.012 0.000 0.735 26 A CB -0.001 19.007 19.000 0.013 0.000 0.802 26 A HN -0.389 7.649 8.150 0.018 0.123 0.467 27 L N -2.134 119.095 121.223 0.009 0.000 1.937 27 L HA -0.364 3.975 4.340 -0.001 0.000 0.213 27 L C 1.410 178.274 176.870 -0.009 0.000 1.077 27 L CA 2.680 57.519 54.840 -0.001 0.000 0.758 27 L CB 0.072 42.127 42.059 -0.007 0.000 0.888 27 L HN -0.063 8.009 8.230 0.015 0.167 0.433 28 K N -4.568 115.825 120.400 -0.012 0.000 3.132 28 K HA -0.066 4.251 4.320 -0.006 0.000 0.256 28 K C 0.695 177.290 176.600 -0.008 0.000 2.543 28 K CA 0.483 56.762 56.287 -0.014 0.000 1.546 28 K CB 0.217 32.701 32.500 -0.026 0.000 2.799 28 K HN 0.101 8.347 8.250 -0.007 0.000 0.477 29 G N -1.035 107.750 108.800 -0.025 0.000 2.534 29 G HA2 -0.037 3.925 3.960 0.004 0.000 0.217 29 G HA3 -0.037 4.055 3.960 -0.046 -0.160 0.217 29 G C 0.261 175.195 174.900 0.057 0.000 1.128 29 G CA 0.129 45.225 45.100 -0.006 0.000 0.784 29 G HN 0.106 8.363 8.290 -0.055 0.000 0.542 30 V N 0.803 120.754 119.914 0.062 0.000 2.485 30 V HA -0.287 4.057 4.120 0.166 -0.125 0.287 30 V C 0.178 176.309 176.094 0.062 0.000 1.022 30 V CA 1.247 63.606 62.300 0.098 0.000 1.067 30 V CB -1.408 30.464 31.823 0.082 0.000 0.967 30 V HN -0.373 7.783 8.190 0.028 0.051 0.479 31 T N 4.455 119.046 114.554 0.062 0.000 3.004 31 T HA 0.035 4.404 4.350 0.030 0.000 0.243 31 T C 0.122 174.837 174.700 0.025 0.000 1.020 31 T CA 0.680 62.803 62.100 0.037 0.000 1.145 31 T CB 1.840 70.729 68.868 0.035 0.000 0.876 31 T HN 0.921 9.211 8.240 0.084 0.000 0.449 32 K N 0.356 120.770 120.400 0.023 0.000 2.480 32 K HA 0.311 4.636 4.320 0.008 0.000 0.258 32 K C -2.483 174.121 176.600 0.007 0.000 0.990 32 K CA -0.882 55.411 56.287 0.009 0.000 0.857 32 K CB 4.512 37.012 32.500 -0.000 0.000 1.384 32 K HN -0.299 7.970 8.250 0.032 0.000 0.446 33 C N -1.228 118.070 119.300 -0.003 0.000 2.931 33 C HA 0.623 5.173 4.460 -0.020 -0.103 0.370 33 C C -1.944 173.034 174.990 -0.021 0.000 1.071 33 C CA -1.505 57.506 59.018 -0.012 0.000 1.266 33 C CB 3.305 31.044 27.740 -0.002 0.000 1.691 33 C HN 0.297 8.524 8.230 -0.005 0.000 0.511 34 D N 5.096 125.478 120.400 -0.031 0.000 2.438 34 D HA 0.270 4.893 4.640 -0.028 0.000 0.257 34 D C -1.471 174.805 176.300 -0.041 0.000 1.148 34 D CA -0.445 53.535 54.000 -0.033 0.000 0.902 34 D CB 1.078 41.859 40.800 -0.032 0.000 1.062 34 D HN 0.586 8.934 8.370 -0.036 0.000 0.518 35 I N 3.289 123.832 120.570 -0.045 0.000 2.412 35 I HA 0.074 4.207 4.170 -0.062 0.000 0.296 35 I C -0.349 175.735 176.117 -0.055 0.000 0.987 35 I CA -0.223 61.042 61.300 -0.059 0.000 1.180 35 I CB 2.097 40.053 38.000 -0.073 0.000 1.340 35 I HN 0.194 8.380 8.210 -0.040 0.000 0.455 36 S N 6.944 122.610 115.700 -0.058 0.000 2.756 36 S HA 0.303 4.748 4.470 -0.041 0.000 0.303 36 S C -0.512 174.058 174.600 -0.050 0.000 1.135 36 S CA -0.458 57.715 58.200 -0.046 0.000 1.066 36 S CB 1.474 64.651 63.200 -0.038 0.000 1.008 36 S HN 0.058 8.328 8.310 -0.065 0.000 0.482 37 L N 6.962 128.157 121.223 -0.046 0.000 2.544 37 L HA -0.112 4.198 4.340 -0.049 0.000 0.240 37 L C -1.117 175.737 176.870 -0.026 0.000 1.421 37 L CA 1.008 55.823 54.840 -0.041 0.000 1.206 37 L CB -2.116 39.920 42.059 -0.037 0.000 1.463 37 L HN 0.804 9.009 8.230 -0.042 0.000 0.437 38 V N 2.091 121.991 119.914 -0.024 0.000 3.449 38 V HA 0.023 4.136 4.120 -0.011 0.000 0.208 38 V C 0.955 177.043 176.094 -0.010 0.000 1.269 38 V CA 1.584 63.875 62.300 -0.015 0.000 1.301 38 V CB 1.212 33.026 31.823 -0.016 0.000 1.306 38 V HN 0.276 8.373 8.190 -0.031 0.075 0.531 39 T N -1.434 113.112 114.554 -0.014 0.000 3.105 39 T HA 0.102 4.454 4.350 0.003 0.000 0.253 39 T C 0.241 174.936 174.700 -0.008 0.000 1.047 39 T CA -0.913 61.183 62.100 -0.006 0.000 0.944 39 T CB 0.270 69.133 68.868 -0.009 0.000 1.016 39 T HN -0.016 8.212 8.240 -0.020 0.000 0.544 40 N N -0.408 118.277 118.700 -0.025 0.000 2.727 40 N HA -0.346 4.353 4.740 -0.068 0.000 0.251 40 N C -1.957 173.504 175.510 -0.081 0.000 1.040 40 N CA 1.804 54.825 53.050 -0.047 0.000 0.712 40 N CB -1.000 37.485 38.487 -0.004 0.000 0.912 40 N HN 0.033 8.327 8.380 -0.028 0.068 0.545 41 E N -4.070 116.083 120.200 -0.078 0.000 2.320 41 E HA 0.735 5.147 4.350 -0.110 -0.128 0.264 41 E C -1.899 174.645 176.600 -0.092 0.000 0.923 41 E CA -2.318 54.030 56.400 -0.086 0.000 0.796 41 E CB 4.305 33.970 29.700 -0.058 0.000 1.262 41 E HN -0.677 7.643 8.360 -0.066 0.000 0.428 42 C N 0.310 119.557 119.300 -0.089 0.000 2.396 42 C HA 0.320 4.733 4.460 -0.078 0.000 0.321 42 C C -2.176 172.776 174.990 -0.063 0.000 1.233 42 C CA -1.588 57.382 59.018 -0.079 0.000 1.440 42 C CB 3.213 30.901 27.740 -0.086 0.000 2.110 42 C HN 0.716 8.894 8.230 -0.086 0.000 0.473 43 Q N 9.223 128.988 119.800 -0.058 0.000 2.327 43 Q HA 0.760 5.224 4.340 -0.074 -0.168 0.270 43 Q C -1.935 174.029 176.000 -0.060 0.000 1.022 43 Q CA -1.309 54.455 55.803 -0.064 0.000 0.773 43 Q CB 3.116 31.818 28.738 -0.060 0.000 1.251 43 Q HN 0.263 8.500 8.270 -0.056 0.000 0.457 44 V N 8.450 128.318 119.914 -0.078 0.000 2.376 44 V HA 0.346 4.456 4.120 -0.017 0.000 0.287 44 V C -1.194 174.831 176.094 -0.116 0.000 1.015 44 V CA -1.978 60.295 62.300 -0.045 0.000 0.834 44 V CB 1.520 33.364 31.823 0.035 0.000 1.001 44 V HN 1.129 9.252 8.190 -0.111 0.000 0.428 45 T N 11.023 125.542 114.554 -0.058 0.000 2.863 45 T HA 0.349 4.769 4.350 -0.142 -0.156 0.299 45 T C -0.671 174.057 174.700 0.048 0.000 0.973 45 T CA 0.261 62.325 62.100 -0.060 0.000 0.994 45 T CB -1.208 67.641 68.868 -0.032 0.000 0.961 45 T HN 0.766 8.884 8.240 -0.022 0.110 0.552 46 Y N 3.994 124.290 120.300 -0.007 0.000 2.621 46 Y HA 0.789 5.514 4.550 -0.005 -0.177 0.334 46 Y C -2.345 173.553 175.900 -0.004 0.000 1.074 46 Y CA -4.075 54.022 58.100 -0.005 0.000 1.149 46 Y CB 2.445 40.902 38.460 -0.005 0.000 1.302 46 Y HN 0.519 8.682 8.280 -0.195 0.000 0.501 47 D N -1.330 119.244 120.400 0.288 0.000 2.687 47 D HA 0.295 5.099 4.640 0.273 0.000 0.264 47 D C 0.339 176.667 176.300 0.048 0.000 1.091 47 D CA -2.988 51.125 54.000 0.188 0.000 1.123 47 D CB 3.507 44.363 40.800 0.094 0.000 1.407 47 D HN -0.196 8.162 8.370 0.188 0.125 0.591 48 N N 0.672 119.387 118.700 0.026 0.000 2.443 48 N HA -0.221 4.494 4.740 -0.042 0.000 0.184 48 N C 0.469 175.930 175.510 -0.081 0.000 1.037 48 N CA 2.538 55.572 53.050 -0.027 0.000 0.896 48 N CB -0.062 38.427 38.487 0.003 0.000 0.959 48 N HN 0.271 8.685 8.380 0.056 0.000 0.442 49 E N -1.145 119.012 120.200 -0.072 0.000 2.118 49 E HA -0.200 4.113 4.350 -0.062 0.000 0.195 49 E C -0.271 176.249 176.600 -0.135 0.000 0.992 49 E CA 1.322 57.675 56.400 -0.079 0.000 0.804 49 E CB 0.283 29.953 29.700 -0.050 0.000 0.741 49 E HN 0.097 8.378 8.360 -0.043 0.053 0.458 50 V N -1.179 118.594 119.914 -0.237 0.000 3.234 50 V HA 0.126 4.127 4.120 -0.199 0.000 0.317 50 V C -1.682 174.151 176.094 -0.435 0.000 1.081 50 V CA -1.309 60.800 62.300 -0.318 0.000 1.037 50 V CB 1.492 33.117 31.823 -0.330 0.000 1.148 50 V HN -0.281 7.728 8.190 -0.259 0.026 0.453 51 T N -1.046 113.298 114.554 -0.348 0.000 2.928 51 T HA 0.282 4.479 4.350 -0.255 0.000 0.296 51 T C -0.038 174.575 174.700 -0.144 0.000 1.000 51 T CA -1.388 60.573 62.100 -0.232 0.000 0.989 51 T CB 1.813 70.612 68.868 -0.115 0.000 1.005 51 T HN -0.140 7.941 8.240 -0.266 0.000 0.442 52 A N 7.793 130.593 122.820 -0.034 0.000 1.883 52 A HA -0.356 4.103 4.320 0.232 0.000 0.217 52 A C 1.260 178.881 177.584 0.062 0.000 1.186 52 A CA 3.562 55.674 52.037 0.126 0.000 0.624 52 A CB -0.579 18.533 19.000 0.188 0.000 0.822 52 A HN 0.908 9.031 8.150 -0.046 0.000 0.444 53 D N -2.052 118.365 120.400 0.029 0.000 2.117 53 D HA -0.298 4.362 4.640 0.032 0.000 0.197 53 D C 2.169 178.478 176.300 0.015 0.000 0.987 53 D CA 2.974 56.987 54.000 0.023 0.000 0.829 53 D CB -0.581 40.227 40.800 0.014 0.000 0.961 53 D HN -0.028 8.352 8.370 0.018 0.000 0.460 54 S N 0.709 116.407 115.700 -0.003 0.000 2.359 54 S HA -0.291 4.343 4.470 -0.001 -0.164 0.223 54 S C 2.147 176.754 174.600 0.012 0.000 1.039 54 S CA 3.403 61.599 58.200 -0.005 0.000 1.042 54 S CB -0.199 62.983 63.200 -0.029 0.000 0.915 54 S HN -0.138 8.161 8.310 -0.018 0.000 0.439 55 I N 1.598 122.180 120.570 0.020 0.000 2.145 55 I HA -0.609 3.584 4.170 0.038 0.000 0.244 55 I C 1.220 177.365 176.117 0.047 0.000 1.075 55 I CA 4.443 65.770 61.300 0.046 0.000 1.332 55 I CB -0.047 38.007 38.000 0.089 0.000 1.033 55 I HN 0.166 8.328 8.210 0.008 0.052 0.410 56 K N 0.291 120.719 120.400 0.045 0.000 1.991 56 K HA -0.423 3.923 4.320 0.042 0.000 0.212 56 K C 2.343 178.971 176.600 0.046 0.000 1.049 56 K CA 3.545 59.858 56.287 0.043 0.000 0.932 56 K CB -0.247 32.277 32.500 0.041 0.000 0.717 56 K HN 0.034 8.240 8.250 0.047 0.071 0.441 57 E N -0.144 120.078 120.200 0.036 0.000 2.086 57 E HA -0.389 4.093 4.350 0.031 -0.114 0.200 57 E C 2.560 179.182 176.600 0.036 0.000 1.012 57 E CA 3.231 59.649 56.400 0.031 0.000 0.812 57 E CB -0.138 29.573 29.700 0.019 0.000 0.743 57 E HN 0.069 8.447 8.360 0.030 0.000 0.453 58 I N -1.948 118.645 120.570 0.039 0.000 2.208 58 I HA -0.378 3.814 4.170 0.037 0.000 0.245 58 I C 1.960 178.122 176.117 0.076 0.000 1.097 58 I CA 3.150 64.477 61.300 0.046 0.000 1.363 58 I CB -1.015 37.009 38.000 0.040 0.000 1.051 58 I HN 0.587 8.700 8.210 0.034 0.118 0.413 59 I N 0.087 120.713 120.570 0.093 0.000 2.286 59 I HA -0.569 3.732 4.170 0.219 0.000 0.245 59 I C 1.719 177.942 176.117 0.176 0.000 1.104 59 I CA 4.138 65.536 61.300 0.163 0.000 1.397 59 I CB -0.356 37.714 38.000 0.116 0.000 1.072 59 I HN -0.365 7.794 8.210 0.071 0.094 0.417 60 E N 0.690 120.950 120.200 0.100 0.000 2.033 60 E HA -0.482 4.080 4.350 0.073 -0.168 0.199 60 E C 1.986 178.598 176.600 0.019 0.000 1.011 60 E CA 3.060 59.497 56.400 0.061 0.000 0.815 60 E CB -0.278 29.449 29.700 0.045 0.000 0.755 60 E HN 0.166 8.467 8.360 0.081 0.108 0.451 61 D N -0.932 119.480 120.400 0.021 0.000 2.106 61 D HA -0.261 4.370 4.640 -0.015 0.000 0.191 61 D C 1.975 178.262 176.300 -0.022 0.000 0.997 61 D CA 2.863 56.862 54.000 -0.001 0.000 0.834 61 D CB 0.275 41.082 40.800 0.012 0.000 0.956 61 D HN 0.124 8.403 8.370 0.035 0.111 0.448 62 C N -3.523 115.791 119.300 0.023 0.000 2.403 62 C HA -0.302 4.165 4.460 0.012 0.000 0.282 62 C C 0.095 174.935 174.990 -0.250 0.000 1.297 62 C CA 1.942 60.974 59.018 0.023 0.000 1.785 62 C CB 0.502 28.387 27.740 0.241 0.000 1.963 62 C HN 0.205 8.362 8.230 0.067 0.114 0.507 63 G N -2.478 106.115 108.800 -0.345 0.000 2.338 63 G HA2 -0.197 3.666 3.960 -0.289 0.000 0.115 63 G HA3 -0.197 3.395 3.960 -0.613 0.000 0.115 63 G C -1.173 173.203 174.900 -0.874 0.000 1.053 63 G CA -0.470 44.296 45.100 -0.555 0.000 0.733 63 G HN -0.589 7.488 8.290 -0.113 0.146 0.482 64 F N -0.853 119.106 119.950 0.015 0.000 2.557 64 F HA 0.156 4.701 4.527 0.031 0.000 0.316 64 F C -1.137 174.681 175.800 0.031 0.000 1.141 64 F CA -1.426 56.586 58.000 0.021 0.000 0.922 64 F CB 2.792 41.793 39.000 0.002 0.000 1.194 64 F HN -0.394 7.907 8.300 0.000 0.000 0.443 65 D N 3.324 123.857 120.400 0.222 0.000 2.458 65 D HA -0.035 4.698 4.640 0.155 0.000 0.243 65 D C -1.354 175.066 176.300 0.199 0.000 1.146 65 D CA 1.743 55.871 54.000 0.213 0.000 0.877 65 D CB 0.401 41.347 40.800 0.243 0.000 1.176 65 D HN 0.314 8.817 8.370 0.221 0.000 0.461 66 C N -2.210 117.163 119.300 0.121 0.000 3.239 66 C HA 0.767 5.161 4.460 -0.298 -0.112 0.317 66 C C -2.260 172.750 174.990 0.033 0.000 1.310 66 C CA -2.743 56.249 59.018 -0.043 0.000 1.371 66 C CB 4.690 32.401 27.740 -0.048 0.000 1.714 66 C HN 0.072 8.381 8.230 0.131 0.000 0.473 67 E N 0.423 120.623 120.200 0.000 0.000 2.356 67 E HA 0.393 4.774 4.350 0.051 0.000 0.275 67 E C -1.703 174.909 176.600 0.019 0.000 0.904 67 E CA -1.739 54.691 56.400 0.049 0.000 0.757 67 E CB 4.125 33.892 29.700 0.111 0.000 1.232 67 E HN 0.714 9.010 8.360 -0.106 0.000 0.442 68 I N 3.497 124.085 120.570 0.029 0.000 2.452 68 I HA -0.231 3.948 4.170 0.016 0.000 0.287 68 I C -0.142 175.988 176.117 0.022 0.000 1.079 68 I CA 1.766 63.081 61.300 0.025 0.000 1.387 68 I CB -0.202 37.821 38.000 0.038 0.000 1.404 68 I HN 0.490 8.724 8.210 0.039 0.000 0.522 69 L N 7.795 129.023 121.223 0.010 0.000 2.262 69 L HA 0.374 4.725 4.340 0.018 0.000 0.197 69 L C -0.617 176.255 176.870 0.004 0.000 1.073 69 L CA 1.205 56.050 54.840 0.009 0.000 0.800 69 L CB 1.987 44.048 42.059 0.004 0.000 0.987 69 L HN 0.396 8.626 8.230 -0.000 0.000 0.470 70 R N -2.874 117.623 120.500 -0.006 0.000 2.739 70 R HA 0.208 4.547 4.340 -0.001 0.000 0.271 70 R C -2.227 174.059 176.300 -0.023 0.000 1.010 70 R CA -0.752 55.340 56.100 -0.012 0.000 0.897 70 R CB 4.185 34.473 30.300 -0.021 0.000 1.236 70 R HN -0.010 8.252 8.270 -0.013 0.000 0.466 71 D N 0.590 120.978 120.400 -0.020 0.000 3.123 71 D HA 0.203 4.794 4.640 -0.081 0.000 0.305 71 D C -1.814 174.448 176.300 -0.063 0.000 1.373 71 D CA -0.552 53.426 54.000 -0.038 0.000 0.889 71 D CB -0.062 40.756 40.800 0.029 0.000 1.070 71 D HN 0.366 8.730 8.370 -0.010 0.000 0.494 72 S N 0.000 115.653 115.700 -0.079 0.000 2.498 72 S HA 0.000 4.481 4.470 -0.097 -0.069 0.327 72 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 72 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 72 S HN 0.000 8.203 8.310 -0.082 0.059 0.517