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 2joy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPAIEVGRIC VKVKGREAGS KCVIVDIIDD NFVLVTGPKD ITGVKRRRVN DATA SEQUENCE ILHLEPTDKK IDIQKGASDE EVKKKLEESN LTEYMKEKIK IRMPTL 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 P HA 0.024 4.448 4.420 0.007 0.000 0.258 2 P C -2.033 175.270 177.300 0.005 0.000 1.214 2 P CA 0.088 63.191 63.100 0.005 0.000 0.872 2 P CB -0.791 30.912 31.700 0.005 0.000 0.890 3 A N 3.275 126.099 122.820 0.006 0.000 2.513 3 A HA 0.128 4.451 4.320 0.006 0.000 0.285 3 A C -1.722 175.866 177.584 0.007 0.000 1.047 3 A CA 0.367 52.407 52.037 0.006 0.000 0.864 3 A CB 1.188 20.191 19.000 0.004 0.000 1.373 3 A HN -0.240 7.914 8.150 0.007 0.000 0.403 4 I N -2.940 117.634 120.570 0.007 0.000 6.521 4 I HA -0.356 3.819 4.170 0.008 0.000 0.126 4 I C -2.139 173.986 176.117 0.012 0.000 1.822 4 I CA 0.662 61.967 61.300 0.009 0.000 2.063 4 I CB -1.341 36.663 38.000 0.006 0.000 3.493 4 I HN 0.318 8.532 8.210 0.007 0.000 0.177 5 E N -2.556 117.652 120.200 0.013 0.000 2.439 5 E HA 0.202 4.562 4.350 0.017 0.000 0.279 5 E C -1.229 175.379 176.600 0.013 0.000 1.077 5 E CA -1.709 54.699 56.400 0.014 0.000 0.849 5 E CB 2.785 32.493 29.700 0.012 0.000 1.408 5 E HN -0.658 7.709 8.360 0.011 0.000 0.457 6 V N 1.172 121.094 119.914 0.014 0.000 2.901 6 V HA 0.016 4.446 4.120 0.014 -0.302 0.307 6 V C 2.478 178.579 176.094 0.012 0.000 1.084 6 V CA 0.762 63.070 62.300 0.013 0.000 1.184 6 V CB -0.432 31.398 31.823 0.012 0.000 0.941 6 V HN 0.463 8.662 8.190 0.014 0.000 0.493 7 G N 5.879 114.686 108.800 0.013 0.000 2.383 7 G HA2 -0.281 3.687 3.960 0.013 0.000 0.229 7 G HA3 -0.281 3.685 3.960 0.009 0.000 0.229 7 G C -1.113 173.794 174.900 0.013 0.000 1.089 7 G CA -0.048 45.059 45.100 0.012 0.000 0.640 7 G HN 0.311 nan 8.290 nan 0.000 0.510 8 R N 3.800 124.308 120.500 0.013 0.000 2.267 8 R HA 0.211 4.558 4.340 0.012 0.000 0.319 8 R C -1.124 175.187 176.300 0.018 0.000 1.067 8 R CA -0.863 55.245 56.100 0.013 0.000 0.936 8 R CB 0.317 30.623 30.300 0.010 0.000 1.006 8 R HN -0.624 7.556 8.270 0.012 0.098 0.452 9 I N 6.496 127.081 120.570 0.025 0.000 2.472 9 I HA 0.158 4.444 4.170 0.032 -0.096 0.290 9 I C -0.596 175.538 176.117 0.028 0.000 1.016 9 I CA 0.270 61.592 61.300 0.035 0.000 1.348 9 I CB 1.284 39.322 38.000 0.064 0.000 1.417 9 I HN -0.213 8.011 8.210 0.023 0.000 0.521 10 C N 3.676 122.988 119.300 0.021 0.000 2.848 10 C HA 0.577 5.041 4.460 0.007 0.000 0.317 10 C C -2.425 172.565 174.990 0.000 0.000 1.260 10 C CA -2.815 56.207 59.018 0.007 0.000 1.656 10 C CB 3.681 31.420 27.740 -0.002 0.000 2.174 10 C HN 1.032 9.169 8.230 0.021 0.105 0.479 11 V N -0.675 119.229 119.914 -0.016 0.000 3.087 11 V HA 0.378 4.602 4.120 -0.027 -0.120 0.306 11 V C -2.146 173.914 176.094 -0.056 0.000 1.187 11 V CA -2.411 59.872 62.300 -0.028 0.000 0.999 11 V CB 4.526 36.339 31.823 -0.016 0.000 1.049 11 V HN -0.028 8.148 8.190 -0.023 0.000 0.431 12 K N 6.473 126.837 120.400 -0.059 0.000 2.307 12 K HA -0.115 4.143 4.320 -0.103 0.000 0.285 12 K C 0.362 176.899 176.600 -0.105 0.000 1.073 12 K CA 0.584 56.821 56.287 -0.083 0.000 0.996 12 K CB -0.969 31.497 32.500 -0.058 0.000 0.994 12 K HN -0.144 8.077 8.250 -0.048 0.000 0.452 13 V N 3.561 123.373 119.914 -0.171 0.000 2.427 13 V HA -0.356 3.702 4.120 -0.102 0.000 0.248 13 V C -0.916 175.093 176.094 -0.141 0.000 1.051 13 V CA 1.845 64.044 62.300 -0.168 0.000 1.048 13 V CB 0.754 32.434 31.823 -0.239 0.000 0.666 13 V HN -0.186 7.875 8.190 -0.216 0.000 0.456 14 K N -2.482 117.811 120.400 -0.179 0.000 2.498 14 K HA 0.087 4.391 4.320 -0.027 0.000 0.254 14 K C 0.102 176.694 176.600 -0.013 0.000 0.933 14 K CA -0.536 55.720 56.287 -0.052 0.000 0.806 14 K CB 1.214 33.748 32.500 0.057 0.000 1.301 14 K HN -0.572 7.499 8.250 -0.275 0.014 0.432 15 G N 3.214 112.020 108.800 0.010 0.000 4.077 15 G HA2 -0.099 3.879 3.960 0.031 0.000 0.199 15 G HA3 -0.099 3.866 3.960 0.008 0.000 0.199 15 G C -1.110 173.793 174.900 0.004 0.000 1.302 15 G CA 0.479 45.588 45.100 0.015 0.000 0.918 15 G HN 0.327 nan 8.290 nan 0.000 0.369 16 R N 1.150 121.646 120.500 -0.007 0.000 2.568 16 R HA 0.082 4.420 4.340 -0.004 0.000 0.232 16 R C -1.482 174.810 176.300 -0.014 0.000 1.412 16 R CA -0.375 55.720 56.100 -0.008 0.000 1.492 16 R CB 0.676 30.970 30.300 -0.009 0.000 1.441 16 R HN -0.074 8.187 8.270 -0.015 0.000 0.768 17 E N -2.001 118.192 120.200 -0.013 0.000 3.966 17 E HA -0.397 3.946 4.350 -0.012 0.000 0.204 17 E C -1.719 174.866 176.600 -0.025 0.000 1.215 17 E CA 2.689 59.079 56.400 -0.016 0.000 2.203 17 E CB -1.071 28.621 29.700 -0.013 0.000 1.837 17 E HN 0.177 8.532 8.360 -0.008 0.000 0.327 18 A N -1.436 121.367 122.820 -0.028 0.000 2.869 18 A HA 0.334 4.790 4.320 -0.040 -0.160 0.197 18 A C 0.740 178.296 177.584 -0.046 0.000 0.953 18 A CA 0.002 52.017 52.037 -0.036 0.000 1.218 18 A CB 0.088 19.070 19.000 -0.030 0.000 1.249 18 A HN -0.270 7.843 8.150 -0.026 0.022 0.512 19 G N 0.092 108.868 108.800 -0.040 0.000 3.379 19 G HA2 0.099 4.028 3.960 -0.051 0.000 0.253 19 G HA3 0.099 4.038 3.960 -0.035 0.000 0.253 19 G C -0.915 173.957 174.900 -0.046 0.000 1.262 19 G CA -0.186 44.889 45.100 -0.043 0.000 0.959 19 G HN -0.027 nan 8.290 nan 0.000 0.524 20 S N -0.570 115.100 115.700 -0.050 0.000 2.626 20 S HA 0.178 4.619 4.470 -0.050 0.000 0.275 20 S C -1.659 172.910 174.600 -0.051 0.000 1.175 20 S CA -0.232 57.940 58.200 -0.047 0.000 0.982 20 S CB 2.488 65.668 63.200 -0.034 0.000 1.093 20 S HN -0.373 7.801 8.310 -0.052 0.105 0.472 21 K N 4.268 124.634 120.400 -0.056 0.000 2.324 21 K HA 0.588 5.000 4.320 -0.035 -0.113 0.253 21 K C -1.416 175.169 176.600 -0.025 0.000 0.932 21 K CA -0.647 55.612 56.287 -0.046 0.000 0.799 21 K CB 3.587 36.039 32.500 -0.080 0.000 1.154 21 K HN 0.351 8.565 8.250 -0.060 0.000 0.425 22 C N 0.194 119.489 119.300 -0.009 0.000 3.171 22 C HA 0.511 5.049 4.460 -0.001 -0.079 0.308 22 C C -1.623 173.373 174.990 0.010 0.000 1.334 22 C CA -1.983 57.035 59.018 -0.001 0.000 1.473 22 C CB 4.053 31.791 27.740 -0.003 0.000 1.866 22 C HN 0.747 8.975 8.230 -0.005 0.000 0.465 23 V N 1.439 121.361 119.914 0.013 0.000 2.823 23 V HA 0.457 4.588 4.120 0.018 0.000 0.312 23 V C -2.167 173.936 176.094 0.015 0.000 1.072 23 V CA -2.762 59.548 62.300 0.017 0.000 0.937 23 V CB 4.495 36.330 31.823 0.021 0.000 1.013 23 V HN 1.120 9.208 8.190 0.010 0.109 0.430 24 I N 6.995 127.575 120.570 0.016 0.000 2.416 24 I HA 0.188 4.536 4.170 0.018 -0.168 0.288 24 I C -0.675 175.453 176.117 0.017 0.000 1.051 24 I CA 0.867 62.178 61.300 0.017 0.000 1.375 24 I CB 0.064 38.074 38.000 0.017 0.000 1.407 24 I HN -0.126 8.093 8.210 0.016 0.000 0.516 25 V N 5.449 125.374 119.914 0.018 0.000 3.151 25 V HA 0.221 4.351 4.120 0.015 0.000 0.241 25 V C -1.650 174.455 176.094 0.018 0.000 1.173 25 V CA -0.752 61.557 62.300 0.017 0.000 1.154 25 V CB 2.512 34.344 31.823 0.015 0.000 0.898 25 V HN 0.240 8.442 8.190 0.020 0.000 0.473 26 D N -1.134 119.279 120.400 0.022 0.000 2.787 26 D HA 0.261 4.914 4.640 0.021 0.000 0.246 26 D C -2.474 173.847 176.300 0.034 0.000 1.150 26 D CA -0.928 53.087 54.000 0.025 0.000 0.864 26 D CB 2.783 43.596 40.800 0.022 0.000 1.481 26 D HN -0.811 7.573 8.370 0.024 0.000 0.509 27 I N 4.616 125.207 120.570 0.035 0.000 2.339 27 I HA 0.070 4.274 4.170 0.056 0.000 0.290 27 I C -0.495 175.655 176.117 0.055 0.000 0.994 27 I CA -0.440 60.889 61.300 0.047 0.000 1.191 27 I CB 0.927 38.950 38.000 0.039 0.000 1.343 27 I HN 0.351 8.578 8.210 0.028 0.000 0.458 28 I N 8.063 128.685 120.570 0.086 0.000 2.628 28 I HA -0.074 4.122 4.170 0.043 0.000 0.255 28 I C -0.108 176.072 176.117 0.106 0.000 1.119 28 I CA 1.268 62.617 61.300 0.082 0.000 1.448 28 I CB 0.891 38.947 38.000 0.093 0.000 1.133 28 I HN 0.656 8.932 8.210 0.110 0.000 0.438 29 D N -2.312 118.189 120.400 0.167 0.000 3.145 29 D HA 0.101 4.805 4.640 0.106 0.000 0.345 29 D C -1.300 175.069 176.300 0.116 0.000 1.391 29 D CA -0.674 53.423 54.000 0.162 0.000 0.930 29 D CB 2.034 43.001 40.800 0.278 0.000 1.451 29 D HN -0.527 7.954 8.370 0.185 0.000 0.555 30 D N -1.458 118.993 120.400 0.086 0.000 2.178 30 D HA -0.150 4.507 4.640 0.028 0.000 0.202 30 D C 0.551 176.841 176.300 -0.016 0.000 0.974 30 D CA 2.421 56.439 54.000 0.031 0.000 0.841 30 D CB 0.232 41.044 40.800 0.020 0.000 0.953 30 D HN 0.060 8.493 8.370 0.106 0.000 0.478 31 N N -3.645 115.014 118.700 -0.068 0.000 2.508 31 N HA -0.051 4.589 4.740 -0.167 0.000 0.186 31 N C -0.764 174.589 175.510 -0.263 0.000 1.034 31 N CA 1.130 54.033 53.050 -0.246 0.000 0.885 31 N CB 0.959 39.153 38.487 -0.489 0.000 1.135 31 N HN -0.458 7.905 8.380 -0.001 0.017 0.435 32 F N 0.698 120.653 119.950 0.008 0.000 2.462 32 F HA 0.212 4.992 4.527 0.008 -0.248 0.360 32 F C -0.397 175.407 175.800 0.007 0.000 1.134 32 F CA 0.183 58.188 58.000 0.007 0.000 1.148 32 F CB -0.571 38.433 39.000 0.006 0.000 1.147 32 F HN -0.463 7.882 8.300 0.075 0.000 0.550 33 V N -0.913 119.079 119.914 0.129 0.000 2.962 33 V HA 0.684 4.860 4.120 0.093 0.000 0.313 33 V C -2.469 173.669 176.094 0.072 0.000 1.099 33 V CA -2.877 59.473 62.300 0.084 0.000 0.971 33 V CB 3.859 35.707 31.823 0.042 0.000 1.028 33 V HN 0.970 9.215 8.190 0.092 0.000 0.430 34 L N 4.664 125.920 121.223 0.056 0.000 2.280 34 L HA 0.499 5.017 4.340 0.047 -0.149 0.287 34 L C -1.803 175.085 176.870 0.030 0.000 1.023 34 L CA -1.613 53.253 54.840 0.043 0.000 0.819 34 L CB 1.760 43.842 42.059 0.038 0.000 1.212 34 L HN 0.639 8.901 8.230 0.053 0.000 0.420 35 V N 2.957 122.886 119.914 0.025 0.000 2.547 35 V HA 0.907 5.189 4.120 0.017 -0.152 0.299 35 V C -1.379 174.723 176.094 0.014 0.000 1.040 35 V CA -2.853 59.457 62.300 0.017 0.000 0.913 35 V CB 1.740 33.571 31.823 0.012 0.000 0.992 35 V HN 0.458 8.665 8.190 0.027 0.000 0.449 36 T N 2.985 117.546 114.554 0.011 0.000 2.731 36 T HA 0.259 4.614 4.350 0.007 0.000 0.300 36 T C -0.599 174.104 174.700 0.006 0.000 1.283 36 T CA -1.255 60.850 62.100 0.008 0.000 1.005 36 T CB 1.304 70.177 68.868 0.010 0.000 1.420 36 T HN 0.827 8.966 8.240 0.012 0.108 0.503 37 G N 0.337 109.139 108.800 0.004 0.000 2.727 37 G HA2 0.511 4.474 3.960 0.006 0.000 0.289 37 G HA3 0.511 4.469 3.960 -0.003 0.000 0.289 37 G C -3.393 171.509 174.900 0.003 0.000 1.418 37 G CA -0.674 44.428 45.100 0.002 0.000 0.818 37 G HN -0.135 nan 8.290 nan 0.000 0.486 38 P HA -0.021 4.535 4.420 0.005 -0.133 0.264 38 P C -0.494 176.805 177.300 -0.000 0.000 1.229 38 P CA -0.781 62.321 63.100 0.003 0.000 0.780 38 P CB 0.130 31.833 31.700 0.004 0.000 0.808 39 K N 6.735 127.136 120.400 0.001 0.000 1.991 39 K HA -0.413 3.906 4.320 -0.001 0.000 0.212 39 K C 0.930 177.529 176.600 -0.001 0.000 1.049 39 K CA 4.117 60.403 56.287 -0.000 0.000 0.932 39 K CB 0.100 32.601 32.500 0.001 0.000 0.717 39 K HN 0.618 9.325 8.250 0.003 -0.456 0.441 40 D N -3.518 116.882 120.400 -0.000 0.000 2.323 40 D HA -0.124 4.515 4.640 -0.001 0.000 0.209 40 D C 0.970 177.269 176.300 -0.002 0.000 0.973 40 D CA 2.439 56.439 54.000 -0.001 0.000 0.874 40 D CB -0.366 40.434 40.800 0.001 0.000 0.930 40 D HN 0.185 8.556 8.370 0.001 0.000 0.521 41 I N -2.520 118.049 120.570 -0.002 0.000 2.368 41 I HA -0.099 4.070 4.170 -0.002 0.000 0.238 41 I C 1.418 177.530 176.117 -0.009 0.000 1.076 41 I CA 2.926 64.225 61.300 -0.003 0.000 1.397 41 I CB 0.714 38.715 38.000 0.001 0.000 1.141 41 I HN -0.306 7.852 8.210 -0.001 0.051 0.430 42 T N -1.254 113.293 114.554 -0.012 0.000 3.018 42 T HA 0.126 4.462 4.350 -0.023 0.000 0.246 42 T C 1.323 176.012 174.700 -0.017 0.000 1.026 42 T CA 0.750 62.838 62.100 -0.020 0.000 1.081 42 T CB 1.195 70.045 68.868 -0.029 0.000 0.970 42 T HN -0.324 7.911 8.240 -0.009 0.000 0.475 43 G N 2.985 111.778 108.800 -0.012 0.000 2.370 43 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.268 43 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.268 43 G C -1.314 173.579 174.900 -0.011 0.000 1.122 43 G CA -0.332 44.762 45.100 -0.010 0.000 0.963 43 G HN 0.023 nan 8.290 nan 0.000 0.500 44 V N 0.300 120.208 119.914 -0.010 0.000 2.385 44 V HA -0.008 4.104 4.120 -0.012 0.000 0.269 44 V C -0.768 175.324 176.094 -0.004 0.000 1.043 44 V CA -0.337 61.957 62.300 -0.010 0.000 0.906 44 V CB 0.586 32.402 31.823 -0.011 0.000 0.995 44 V HN -0.422 7.763 8.190 -0.008 0.000 0.467 45 K N 8.509 128.906 120.400 -0.004 0.000 2.416 45 K HA -0.069 4.252 4.320 0.001 0.000 0.283 45 K C -0.314 176.288 176.600 0.003 0.000 1.037 45 K CA 0.028 56.316 56.287 0.000 0.000 0.995 45 K CB 0.354 32.854 32.500 0.001 0.000 0.938 45 K HN 0.102 8.348 8.250 -0.006 0.000 0.475 46 R N 4.185 124.688 120.500 0.006 0.000 2.490 46 R HA 0.144 4.655 4.340 0.009 -0.165 0.280 46 R C -0.277 176.031 176.300 0.013 0.000 1.077 46 R CA -0.206 55.900 56.100 0.010 0.000 1.065 46 R CB 0.955 31.262 30.300 0.011 0.000 1.003 46 R HN 0.047 8.320 8.270 0.005 0.000 0.470 47 R N 0.948 121.459 120.500 0.018 0.000 2.626 47 R HA 0.302 4.656 4.340 0.024 0.000 0.274 47 R C -2.036 174.285 176.300 0.034 0.000 1.031 47 R CA -1.095 55.019 56.100 0.024 0.000 0.898 47 R CB 3.288 33.600 30.300 0.020 0.000 1.222 47 R HN 0.603 8.883 8.270 0.017 0.000 0.455 48 R N 5.457 125.985 120.500 0.046 0.000 2.229 48 R HA 0.634 5.196 4.340 0.068 -0.182 0.332 48 R C -0.690 175.663 176.300 0.089 0.000 0.989 48 R CA -0.559 55.584 56.100 0.071 0.000 0.842 48 R CB 0.518 30.865 30.300 0.078 0.000 1.119 48 R HN 0.371 8.666 8.270 0.043 0.000 0.456 49 V N 4.485 124.446 119.914 0.078 0.000 3.126 49 V HA 0.613 4.773 4.120 0.067 0.000 0.314 49 V C -1.775 174.315 176.094 -0.006 0.000 1.138 49 V CA -3.112 59.216 62.300 0.048 0.000 1.034 49 V CB 4.138 35.970 31.823 0.015 0.000 1.075 49 V HN 0.426 8.658 8.190 0.070 0.000 0.442 50 N N -0.590 118.035 118.700 -0.124 0.000 2.320 50 N HA 0.047 4.547 4.740 -0.515 -0.069 0.237 50 N C -0.701 174.672 175.510 -0.229 0.000 1.129 50 N CA -1.006 51.815 53.050 -0.382 0.000 0.854 50 N CB -0.240 37.888 38.487 -0.598 0.000 1.083 50 N HN 0.172 8.506 8.380 -0.076 0.000 0.504 51 I N -2.549 117.955 120.570 -0.110 0.000 7.706 51 I HA -0.328 3.826 4.170 -0.027 0.000 0.126 51 I C 0.076 176.170 176.117 -0.039 0.000 1.832 51 I CA 0.510 61.776 61.300 -0.057 0.000 2.069 51 I CB -0.705 37.261 38.000 -0.057 0.000 3.675 51 I HN -0.122 7.939 8.210 -0.080 0.101 0.179 52 L N 4.679 125.899 121.223 -0.006 0.000 2.071 52 L HA 0.036 4.365 4.340 -0.017 0.000 0.201 52 L C 0.642 177.569 176.870 0.094 0.000 1.076 52 L CA 1.932 56.782 54.840 0.016 0.000 0.755 52 L CB 0.343 42.414 42.059 0.021 0.000 0.915 52 L HN -0.071 8.158 8.230 -0.001 0.000 0.445 53 H N -1.501 117.554 119.070 -0.026 0.000 2.733 53 H HA 0.141 4.684 4.556 -0.021 0.000 0.230 53 H C -1.782 173.537 175.328 -0.015 0.000 1.402 53 H CA -0.493 55.543 56.048 -0.019 0.000 1.464 53 H CB 1.176 30.929 29.762 -0.015 0.000 1.877 53 H HN -0.230 8.118 8.280 0.113 0.000 0.593 54 L N 3.032 124.257 121.223 0.004 0.000 2.438 54 L HA 0.337 4.607 4.340 -0.116 0.000 0.270 54 L C -2.179 174.665 176.870 -0.044 0.000 0.972 54 L CA 0.019 54.825 54.840 -0.057 0.000 0.831 54 L CB 2.584 44.630 42.059 -0.022 0.000 1.273 54 L HN -0.183 8.082 8.230 0.058 0.000 0.405 55 E N 6.100 126.258 120.200 -0.069 0.000 2.210 55 E HA 0.475 4.813 4.350 -0.019 0.000 0.266 55 E C -2.384 174.200 176.600 -0.026 0.000 0.883 55 E CA -3.502 52.875 56.400 -0.039 0.000 0.761 55 E CB 2.286 31.957 29.700 -0.048 0.000 1.156 55 E HN 0.215 8.515 8.360 -0.098 0.000 0.412 56 P HA -0.011 4.508 4.420 0.001 -0.098 0.274 56 P C -1.044 176.258 177.300 0.002 0.000 1.231 56 P CA -0.295 62.804 63.100 -0.001 0.000 0.790 56 P CB 0.712 32.413 31.700 0.002 0.000 0.951 57 T N 0.875 115.436 114.554 0.012 0.000 2.902 57 T HA 0.149 4.506 4.350 0.011 0.000 0.287 57 T C 0.596 175.303 174.700 0.011 0.000 1.048 57 T CA -2.575 59.535 62.100 0.017 0.000 0.941 57 T CB 0.991 69.883 68.868 0.041 0.000 1.432 57 T HN 0.437 8.579 8.240 0.017 0.108 0.586 58 D N -0.126 120.278 120.400 0.007 0.000 2.249 58 D HA 0.012 4.650 4.640 -0.004 0.000 0.205 58 D C -0.323 175.970 176.300 -0.013 0.000 0.962 58 D CA 2.167 56.163 54.000 -0.005 0.000 0.860 58 D CB 0.466 41.258 40.800 -0.013 0.000 0.955 58 D HN 0.273 8.650 8.370 0.012 0.000 0.505 59 K N 0.185 120.578 120.400 -0.012 0.000 2.237 59 K HA 0.074 4.367 4.320 -0.046 0.000 0.270 59 K C -1.458 175.139 176.600 -0.004 0.000 1.015 59 K CA 0.385 56.656 56.287 -0.027 0.000 0.949 59 K CB 1.176 33.647 32.500 -0.049 0.000 0.976 59 K HN -0.339 7.876 8.250 0.003 0.037 0.472 60 K N 3.305 123.698 120.400 -0.011 0.000 2.498 60 K HA 0.713 5.183 4.320 0.009 -0.145 0.254 60 K C -1.228 175.371 176.600 -0.000 0.000 0.933 60 K CA -1.555 54.732 56.287 -0.001 0.000 0.806 60 K CB 2.930 35.428 32.500 -0.004 0.000 1.301 60 K HN -0.064 8.170 8.250 -0.027 0.000 0.432 61 I N -0.569 120.006 120.570 0.009 0.000 2.793 61 I HA 0.403 4.576 4.170 0.005 0.000 0.313 61 I C -1.880 174.241 176.117 0.006 0.000 0.998 61 I CA -1.995 59.311 61.300 0.010 0.000 1.140 61 I CB 1.752 39.763 38.000 0.019 0.000 1.327 61 I HN 0.760 8.873 8.210 0.013 0.105 0.491 62 D N 3.393 123.796 120.400 0.005 0.000 2.500 62 D HA 0.138 4.780 4.640 0.003 0.000 0.219 62 D C -0.879 175.424 176.300 0.006 0.000 1.137 62 D CA 0.188 54.190 54.000 0.004 0.000 0.946 62 D CB -0.992 39.809 40.800 0.001 0.000 1.022 62 D HN 0.195 8.569 8.370 0.006 0.000 0.518 63 I N -2.635 117.939 120.570 0.006 0.000 3.279 63 I HA 0.470 4.644 4.170 0.006 0.000 0.315 63 I C -1.841 174.280 176.117 0.007 0.000 1.187 63 I CA -1.956 59.348 61.300 0.007 0.000 0.953 63 I CB 2.525 40.531 38.000 0.009 0.000 1.279 63 I HN -0.782 7.432 8.210 0.006 0.000 0.465 64 Q N 0.059 119.863 119.800 0.007 0.000 2.286 64 Q HA 0.305 4.649 4.340 0.006 0.000 0.250 64 Q C -1.064 174.941 176.000 0.008 0.000 1.021 64 Q CA -1.174 54.633 55.803 0.007 0.000 0.930 64 Q CB 2.312 31.053 28.738 0.006 0.000 1.266 64 Q HN 0.206 8.480 8.270 0.007 0.000 0.491 65 K N -0.439 119.966 120.400 0.008 0.000 2.316 65 K HA -0.100 4.227 4.320 0.010 0.000 0.289 65 K C 1.336 177.941 176.600 0.009 0.000 1.070 65 K CA 0.552 56.844 56.287 0.009 0.000 0.928 65 K CB -0.174 32.332 32.500 0.010 0.000 1.039 65 K HN 0.180 8.434 8.250 0.007 0.000 0.480 66 G N 5.253 114.059 108.800 0.009 0.000 2.618 66 G HA2 -0.206 3.760 3.960 0.009 0.000 0.180 66 G HA3 -0.206 3.759 3.960 0.007 0.000 0.180 66 G C -1.882 173.022 174.900 0.008 0.000 1.092 66 G CA -0.671 44.434 45.100 0.008 0.000 0.856 66 G HN 0.288 nan 8.290 nan 0.000 0.496 67 A N -1.526 121.300 122.820 0.009 0.000 2.263 67 A HA 0.406 4.731 4.320 0.007 0.000 0.318 67 A C -1.630 175.959 177.584 0.008 0.000 1.111 67 A CA -1.013 51.029 52.037 0.008 0.000 0.901 67 A CB 1.423 20.428 19.000 0.009 0.000 1.280 67 A HN -0.160 7.996 8.150 0.010 0.000 0.503 68 S N -2.278 113.426 115.700 0.008 0.000 2.709 68 S HA 0.162 4.637 4.470 0.007 0.000 0.302 68 S C -0.184 174.421 174.600 0.008 0.000 1.127 68 S CA -0.943 57.261 58.200 0.007 0.000 0.905 68 S CB 3.127 66.331 63.200 0.006 0.000 1.151 68 S HN -0.115 8.199 8.310 0.008 0.000 0.510 69 D N 1.182 121.586 120.400 0.007 0.000 2.149 69 D HA -0.288 4.357 4.640 0.008 0.000 0.198 69 D C 1.909 178.213 176.300 0.007 0.000 0.990 69 D CA 3.445 57.449 54.000 0.007 0.000 0.839 69 D CB 0.081 40.884 40.800 0.006 0.000 0.948 69 D HN 0.399 8.772 8.370 0.006 0.000 0.460 70 E N -0.818 119.385 120.200 0.006 0.000 2.038 70 E HA -0.445 3.909 4.350 0.005 0.000 0.195 70 E C 2.042 178.646 176.600 0.006 0.000 1.000 70 E CA 3.148 59.552 56.400 0.006 0.000 0.803 70 E CB -0.212 29.491 29.700 0.005 0.000 0.750 70 E HN 0.175 8.532 8.360 0.006 0.006 0.448 71 E N -0.561 119.643 120.200 0.007 0.000 2.033 71 E HA -0.314 4.040 4.350 0.006 0.000 0.199 71 E C 2.384 178.989 176.600 0.009 0.000 1.011 71 E CA 2.723 59.128 56.400 0.007 0.000 0.815 71 E CB -0.475 29.230 29.700 0.007 0.000 0.755 71 E HN -0.534 7.830 8.360 0.006 0.000 0.451 72 V N -0.048 119.872 119.914 0.010 0.000 2.332 72 V HA -0.534 3.594 4.120 0.013 0.000 0.248 72 V C 2.165 178.267 176.094 0.013 0.000 1.055 72 V CA 4.627 66.934 62.300 0.012 0.000 1.038 72 V CB -0.305 31.526 31.823 0.013 0.000 0.651 72 V HN 0.076 8.272 8.190 0.009 0.000 0.450 73 K N -0.390 120.016 120.400 0.011 0.000 2.057 73 K HA -0.439 3.889 4.320 0.013 0.000 0.207 73 K C 2.476 179.083 176.600 0.011 0.000 1.049 73 K CA 4.199 60.492 56.287 0.011 0.000 0.931 73 K CB -0.222 32.283 32.500 0.008 0.000 0.714 73 K HN 0.118 8.374 8.250 0.010 0.000 0.440 74 K N -0.552 119.853 120.400 0.009 0.000 2.062 74 K HA -0.244 4.081 4.320 0.008 0.000 0.205 74 K C 2.655 179.260 176.600 0.009 0.000 1.051 74 K CA 2.984 59.276 56.287 0.008 0.000 0.941 74 K CB -0.320 32.184 32.500 0.007 0.000 0.719 74 K HN -0.250 8.006 8.250 0.008 0.000 0.440 75 K N -0.110 120.295 120.400 0.010 0.000 2.155 75 K HA -0.121 4.354 4.320 0.008 -0.151 0.203 75 K C 2.483 179.090 176.600 0.012 0.000 1.052 75 K CA 1.520 57.813 56.287 0.009 0.000 0.948 75 K CB -0.437 32.068 32.500 0.009 0.000 0.728 75 K HN -0.134 8.122 8.250 0.010 0.000 0.448 76 L N 0.162 121.394 121.223 0.016 0.000 2.072 76 L HA -0.285 4.069 4.340 0.024 0.000 0.205 76 L C 1.107 177.990 176.870 0.021 0.000 1.079 76 L CA 3.181 58.035 54.840 0.023 0.000 0.752 76 L CB -0.159 41.917 42.059 0.028 0.000 0.906 76 L HN 0.408 8.529 8.230 0.015 0.118 0.436 77 E N -0.786 119.424 120.200 0.017 0.000 2.038 77 E HA -0.439 3.921 4.350 0.018 0.000 0.195 77 E C 2.797 179.404 176.600 0.012 0.000 1.000 77 E CA 3.378 59.786 56.400 0.015 0.000 0.803 77 E CB -0.256 29.451 29.700 0.011 0.000 0.750 77 E HN -0.184 8.112 8.360 0.015 0.074 0.448 78 E N -0.033 120.173 120.200 0.009 0.000 2.085 78 E HA -0.259 4.095 4.350 0.006 0.000 0.194 78 E C 1.990 178.593 176.600 0.006 0.000 0.994 78 E CA 2.454 58.858 56.400 0.007 0.000 0.801 78 E CB -0.053 29.650 29.700 0.005 0.000 0.743 78 E HN -0.099 8.266 8.360 0.010 0.000 0.453 79 S N -3.796 111.908 115.700 0.007 0.000 2.607 79 S HA -0.041 4.428 4.470 -0.000 0.000 0.224 79 S C -0.856 173.747 174.600 0.005 0.000 0.969 79 S CA 0.973 59.175 58.200 0.003 0.000 0.927 79 S CB 0.182 63.384 63.200 0.003 0.000 0.772 79 S HN -0.576 7.648 8.310 0.009 0.091 0.533 80 N N -1.298 117.409 118.700 0.012 0.000 2.753 80 N HA -0.360 4.455 4.740 0.018 -0.064 0.251 80 N C -0.310 175.217 175.510 0.028 0.000 1.097 80 N CA 1.317 54.376 53.050 0.016 0.000 0.786 80 N CB -0.575 37.917 38.487 0.008 0.000 1.137 80 N HN -0.277 7.900 8.380 0.012 0.211 0.566 81 L N -2.776 118.469 121.223 0.036 0.000 2.628 81 L HA 0.262 4.642 4.340 0.066 0.000 0.229 81 L C -0.020 176.915 176.870 0.108 0.000 1.137 81 L CA -0.471 54.410 54.840 0.068 0.000 0.909 81 L CB -0.215 41.872 42.059 0.048 0.000 1.137 81 L HN -0.351 7.852 8.230 0.029 0.044 0.470 82 T N 1.774 116.369 114.554 0.068 0.000 2.746 82 T HA -0.457 3.925 4.350 0.054 0.000 0.267 82 T C 1.469 176.204 174.700 0.058 0.000 1.039 82 T CA 5.023 67.156 62.100 0.055 0.000 1.142 82 T CB -0.155 68.733 68.868 0.033 0.000 0.866 82 T HN -0.140 8.044 8.240 0.050 0.086 0.444 83 E N 0.396 120.635 120.200 0.066 0.000 2.072 83 E HA -0.297 4.070 4.350 0.030 0.000 0.191 83 E C 1.628 178.272 176.600 0.073 0.000 0.985 83 E CA 3.038 59.471 56.400 0.056 0.000 0.801 83 E CB -0.663 29.070 29.700 0.056 0.000 0.750 83 E HN 0.114 8.514 8.360 0.066 0.000 0.452 84 Y N -0.588 119.710 120.300 -0.003 0.000 2.224 84 Y HA -0.318 4.229 4.550 -0.004 0.000 0.289 84 Y C 1.276 177.173 175.900 -0.004 0.000 1.146 84 Y CA 3.114 61.212 58.100 -0.003 0.000 1.182 84 Y CB -0.046 38.411 38.460 -0.004 0.000 0.983 84 Y HN -0.262 8.153 8.280 0.224 0.000 0.524 85 M N -0.987 118.611 119.600 -0.003 0.000 2.349 85 M HA -0.232 4.127 4.480 -0.202 0.000 0.266 85 M C 1.893 178.133 176.300 -0.101 0.000 1.076 85 M CA 1.181 56.433 55.300 -0.080 0.000 1.126 85 M CB -0.336 32.284 32.600 0.034 0.000 1.392 85 M HN -0.245 8.014 8.290 0.130 0.109 0.440 86 K N 0.109 120.472 120.400 -0.062 0.000 2.228 86 K HA -0.092 4.200 4.320 -0.046 0.000 0.202 86 K C 0.495 177.049 176.600 -0.077 0.000 1.051 86 K CA 0.915 57.171 56.287 -0.052 0.000 0.960 86 K CB 0.131 32.619 32.500 -0.021 0.000 0.743 86 K HN -0.320 7.783 8.250 -0.028 0.130 0.458 87 E N 0.834 120.966 120.200 -0.114 0.000 2.694 87 E HA -0.202 4.103 4.350 -0.075 0.000 0.250 87 E C -0.934 175.592 176.600 -0.123 0.000 0.963 87 E CA 0.921 57.248 56.400 -0.122 0.000 0.949 87 E CB 0.493 30.084 29.700 -0.181 0.000 0.911 87 E HN -0.548 7.610 8.360 -0.124 0.128 0.500 88 K N 5.086 125.439 120.400 -0.079 0.000 2.244 88 K HA 0.259 4.532 4.320 -0.078 0.000 0.260 88 K C -1.444 175.123 176.600 -0.054 0.000 0.951 88 K CA -0.932 55.315 56.287 -0.066 0.000 0.826 88 K CB 0.926 33.398 32.500 -0.046 0.000 1.108 88 K HN 0.112 8.325 8.250 -0.061 0.000 0.433 89 I N 2.066 122.604 120.570 -0.054 0.000 2.689 89 I HA 0.106 4.256 4.170 -0.034 0.000 0.299 89 I C -0.622 175.476 176.117 -0.032 0.000 1.059 89 I CA -0.612 60.664 61.300 -0.041 0.000 1.055 89 I CB 2.780 40.753 38.000 -0.044 0.000 1.243 89 I HN 0.178 8.352 8.210 -0.060 0.000 0.425 90 K N 2.036 122.422 120.400 -0.023 0.000 3.069 90 K HA -0.347 3.965 4.320 -0.014 0.000 0.267 90 K C -0.967 175.623 176.600 -0.017 0.000 1.082 90 K CA 1.369 57.646 56.287 -0.018 0.000 0.782 90 K CB -1.514 30.975 32.500 -0.018 0.000 1.230 90 K HN 0.443 8.681 8.250 -0.021 0.000 0.488 91 I N -1.461 119.098 120.570 -0.018 0.000 3.838 91 I HA -0.084 4.076 4.170 -0.017 0.000 0.320 91 I C -0.676 175.434 176.117 -0.012 0.000 1.429 91 I CA -0.334 60.956 61.300 -0.017 0.000 1.223 91 I CB -0.135 37.853 38.000 -0.020 0.000 1.147 91 I HN -0.101 8.078 8.210 -0.020 0.019 0.410 92 R N 1.284 121.777 120.500 -0.011 0.000 2.390 92 R HA 0.047 4.382 4.340 -0.008 0.000 0.291 92 R C -0.532 175.764 176.300 -0.007 0.000 1.070 92 R CA -0.392 55.703 56.100 -0.008 0.000 1.014 92 R CB 1.011 31.307 30.300 -0.007 0.000 1.007 92 R HN -0.324 7.814 8.270 -0.011 0.124 0.466 93 M N 5.659 125.255 119.600 -0.006 0.000 2.242 93 M HA 0.056 4.533 4.480 -0.005 0.000 0.344 93 M C -1.225 175.073 176.300 -0.004 0.000 1.140 93 M CA -1.172 54.126 55.300 -0.005 0.000 1.160 93 M CB -0.360 32.238 32.600 -0.004 0.000 1.491 93 M HN 0.338 8.624 8.290 -0.006 0.000 0.459 94 P HA -0.093 4.326 4.420 -0.002 0.000 0.216 94 P C -0.349 176.950 177.300 -0.002 0.000 1.150 94 P CA 1.045 64.143 63.100 -0.002 0.000 0.837 94 P CB 0.295 31.994 31.700 -0.002 0.000 0.786 95 T N -1.158 113.394 114.554 -0.002 0.000 2.881 95 T HA 0.129 4.478 4.350 -0.002 0.000 0.290 95 T C -1.189 173.510 174.700 -0.002 0.000 1.000 95 T CA -0.201 61.898 62.100 -0.002 0.000 0.978 95 T CB -0.170 68.698 68.868 -0.001 0.000 0.997 95 T HN -0.458 7.764 8.240 -0.002 0.016 0.443 96 L N 0.000 121.222 121.223 -0.002 0.000 2.949 96 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 96 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 96 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 96 L HN 0.000 8.229 8.230 -0.002 0.000 0.502