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 1hom_1_A DATA FIRST_RESID 0 DATA SEQUENCE MRKRGRQTYT RYQTLELEKE FHFNRYLTRR RRIEIAHALC LTERQIKIWF DATA SEQUENCE QNRRMKWKKE NKTKGEPG 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 0 M HA 0.000 4.490 4.480 0.017 0.000 0.227 0 M C 0.000 176.313 176.300 0.021 0.000 1.140 0 M CA 0.000 55.309 55.300 0.016 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 R N 2.280 122.796 120.500 0.027 0.000 2.686 1 R HA 0.323 4.681 4.340 0.030 0.000 0.286 1 R C -1.230 175.087 176.300 0.029 0.000 0.969 1 R CA -0.849 55.272 56.100 0.035 0.000 0.898 1 R CB 1.929 32.262 30.300 0.056 0.000 1.183 1 R HN 0.147 8.433 8.270 0.027 0.000 0.456 2 K N 3.422 123.835 120.400 0.021 0.000 2.258 2 K HA 0.113 4.445 4.320 0.019 0.000 0.284 2 K C 0.412 177.025 176.600 0.022 0.000 1.051 2 K CA -0.503 55.794 56.287 0.016 0.000 0.923 2 K CB 0.308 32.810 32.500 0.004 0.000 1.046 2 K HN 0.143 8.404 8.250 0.018 0.000 0.474 3 R N 4.029 124.549 120.500 0.033 0.000 2.668 3 R HA 0.046 4.427 4.340 0.067 0.000 0.268 3 R C 1.338 177.651 176.300 0.022 0.000 1.232 3 R CA -0.060 56.068 56.100 0.048 0.000 1.166 3 R CB 0.305 30.644 30.300 0.064 0.000 1.179 3 R HN 0.281 8.569 8.270 0.031 0.000 0.606 4 G N 0.351 109.170 108.800 0.032 0.000 4.148 4 G HA2 -0.481 3.497 3.960 0.029 0.000 0.221 4 G HA3 -0.481 3.483 3.960 0.007 0.000 0.221 4 G C -0.040 174.838 174.900 -0.036 0.000 1.373 4 G CA 0.683 45.789 45.100 0.010 0.000 0.940 4 G HN 0.468 8.799 8.290 0.069 0.000 0.610 5 R N 5.866 126.331 120.500 -0.059 0.000 2.413 5 R HA -0.102 4.180 4.340 -0.098 0.000 0.333 5 R C 1.087 177.248 176.300 -0.232 0.000 1.074 5 R CA -0.478 55.558 56.100 -0.107 0.000 0.982 5 R CB -0.757 29.497 30.300 -0.077 0.000 0.981 5 R HN -0.057 8.120 8.270 -0.037 0.070 0.452 6 Q N 5.488 125.075 119.800 -0.355 0.000 1.978 6 Q HA -0.458 3.148 4.340 -1.224 0.000 0.211 6 Q C 0.985 176.357 176.000 -1.046 0.000 1.013 6 Q CA 2.244 57.492 55.803 -0.924 0.000 0.869 6 Q CB -0.449 27.938 28.738 -0.585 0.000 0.953 6 Q HN 0.169 8.305 8.270 -0.224 0.000 0.415 7 T N -0.525 113.747 114.554 -0.469 0.000 3.708 7 T HA -0.312 3.971 4.350 -0.112 0.000 0.375 7 T C -1.561 173.093 174.700 -0.076 0.000 0.763 7 T CA 1.119 63.095 62.100 -0.205 0.000 1.915 7 T CB -1.275 67.524 68.868 -0.115 0.000 1.783 7 T HN 0.015 8.059 8.240 -0.327 0.000 0.734 8 Y N 0.043 120.380 120.300 0.062 0.000 2.376 8 Y HA 0.313 5.005 4.550 0.043 -0.116 0.325 8 Y C 0.803 176.738 175.900 0.058 0.000 1.199 8 Y CA -2.699 55.435 58.100 0.057 0.000 1.206 8 Y CB 1.598 40.101 38.460 0.071 0.000 1.229 8 Y HN -0.562 7.651 8.280 -0.103 0.005 0.480 9 T N -0.119 114.571 114.554 0.227 0.000 2.898 9 T HA -0.025 4.410 4.350 0.142 0.000 0.301 9 T C 1.619 176.410 174.700 0.152 0.000 1.049 9 T CA -0.621 61.579 62.100 0.166 0.000 1.095 9 T CB 2.009 70.977 68.868 0.166 0.000 0.976 9 T HN 0.030 8.537 8.240 0.224 -0.132 0.539 10 R N 5.059 125.637 120.500 0.131 0.000 2.103 10 R HA -0.392 4.013 4.340 0.107 0.000 0.242 10 R C 1.716 178.055 176.300 0.064 0.000 1.142 10 R CA 2.907 59.069 56.100 0.104 0.000 0.960 10 R CB -0.794 29.562 30.300 0.093 0.000 0.858 10 R HN 0.702 9.046 8.270 0.123 0.000 0.439 11 Y N -1.285 119.037 120.300 0.037 0.000 2.097 11 Y HA -0.373 4.189 4.550 0.019 0.000 0.282 11 Y C 1.683 177.577 175.900 -0.010 0.000 1.152 11 Y CA 3.381 61.491 58.100 0.016 0.000 1.136 11 Y CB -0.436 38.031 38.460 0.012 0.000 0.975 11 Y HN -0.255 8.157 8.280 0.230 0.007 0.498 12 Q N -1.877 117.883 119.800 -0.068 0.000 2.045 12 Q HA -0.475 3.760 4.340 -0.174 0.000 0.206 12 Q C 2.520 178.320 176.000 -0.332 0.000 0.991 12 Q CA 3.568 59.273 55.803 -0.163 0.000 0.851 12 Q CB -0.158 28.561 28.738 -0.031 0.000 0.911 12 Q HN 0.104 8.469 8.270 0.159 0.000 0.418 13 T N 2.121 116.558 114.554 -0.196 0.000 2.788 13 T HA -0.312 3.730 4.350 -0.514 0.000 0.268 13 T C 1.917 176.539 174.700 -0.129 0.000 1.044 13 T CA 4.786 66.794 62.100 -0.153 0.000 1.139 13 T CB -0.302 68.704 68.868 0.230 0.000 0.867 13 T HN 0.068 8.278 8.240 -0.051 0.000 0.454 14 L N 2.746 123.869 121.223 -0.168 0.000 2.012 14 L HA -0.291 4.015 4.340 -0.056 0.000 0.210 14 L C 1.592 178.314 176.870 -0.247 0.000 1.073 14 L CA 3.560 58.291 54.840 -0.181 0.000 0.748 14 L CB -0.879 41.049 42.059 -0.218 0.000 0.891 14 L HN 0.415 8.333 8.230 -0.184 0.202 0.431 15 E N -0.786 119.153 120.200 -0.435 0.000 2.106 15 E HA -0.362 3.868 4.350 -0.200 0.000 0.192 15 E C 2.403 178.895 176.600 -0.181 0.000 0.984 15 E CA 3.222 59.441 56.400 -0.302 0.000 0.806 15 E CB 0.056 29.538 29.700 -0.363 0.000 0.750 15 E HN 0.199 8.186 8.360 -0.621 0.000 0.458 16 L N -0.733 120.277 121.223 -0.355 0.000 2.042 16 L HA -0.368 3.876 4.340 -0.159 0.000 0.210 16 L C 2.384 179.195 176.870 -0.099 0.000 1.076 16 L CA 2.942 57.499 54.840 -0.471 0.000 0.749 16 L CB -1.118 39.929 42.059 -1.687 0.000 0.893 16 L HN 0.063 8.014 8.230 -0.465 0.000 0.432 17 E N -0.386 119.848 120.200 0.058 0.000 2.072 17 E HA -0.378 4.215 4.350 0.405 0.000 0.191 17 E C 2.567 179.294 176.600 0.212 0.000 0.985 17 E CA 3.569 60.124 56.400 0.258 0.000 0.801 17 E CB -0.178 29.649 29.700 0.212 0.000 0.750 17 E HN 0.362 8.496 8.360 -0.065 0.187 0.452 18 K N -1.092 119.379 120.400 0.119 0.000 2.057 18 K HA -0.344 4.006 4.320 0.050 0.000 0.207 18 K C 2.362 179.152 176.600 0.318 0.000 1.049 18 K CA 3.862 60.230 56.287 0.136 0.000 0.931 18 K CB -0.085 32.476 32.500 0.101 0.000 0.714 18 K HN 0.315 8.485 8.250 0.042 0.106 0.440 19 E N 0.024 120.414 120.200 0.317 0.000 2.031 19 E HA -0.274 4.331 4.350 0.425 0.000 0.193 19 E C 1.919 178.825 176.600 0.509 0.000 0.994 19 E CA 2.854 59.496 56.400 0.402 0.000 0.800 19 E CB -0.324 29.568 29.700 0.319 0.000 0.752 19 E HN 0.028 8.402 8.360 0.204 0.108 0.447 20 F N 0.128 120.264 119.950 0.310 0.000 2.095 20 F HA -0.252 4.581 4.527 0.232 -0.167 0.298 20 F C 1.471 177.307 175.800 0.059 0.000 1.104 20 F CA 3.596 61.651 58.000 0.090 0.000 1.232 20 F CB 0.202 39.063 39.000 -0.233 0.000 0.987 20 F HN 0.255 8.762 8.300 0.543 0.119 0.475 21 H N -1.468 117.754 119.070 0.254 0.000 2.352 21 H HA -0.328 4.266 4.556 0.064 0.000 0.299 21 H C 2.061 177.375 175.328 -0.024 0.000 1.097 21 H CA 3.439 59.517 56.048 0.050 0.000 1.311 21 H CB 0.249 29.982 29.762 -0.048 0.000 1.377 21 H HN -0.100 8.356 8.280 0.472 0.108 0.504 22 F N -3.200 116.856 119.950 0.176 0.000 2.146 22 F HA -0.209 4.385 4.527 0.112 0.000 0.298 22 F C 0.207 176.003 175.800 -0.007 0.000 1.096 22 F CA 2.725 60.780 58.000 0.092 0.000 1.275 22 F CB 0.802 39.859 39.000 0.095 0.000 1.008 22 F HN -0.411 8.138 8.300 0.414 0.000 0.480 23 N N -2.803 116.006 118.700 0.181 0.000 2.581 23 N HA 0.168 4.914 4.740 0.010 0.000 0.279 23 N C -0.876 174.610 175.510 -0.041 0.000 1.124 23 N CA -0.585 52.504 53.050 0.065 0.000 0.833 23 N CB 0.781 39.330 38.487 0.103 0.000 1.338 23 N HN 0.009 8.474 8.380 0.255 0.069 0.533 24 R N 2.662 122.961 120.500 -0.336 0.000 2.323 24 R HA -0.070 3.358 4.340 -1.521 0.000 0.198 24 R C -1.727 174.404 176.300 -0.283 0.000 0.988 24 R CA 1.445 57.053 56.100 -0.821 0.000 1.041 24 R CB 0.300 29.939 30.300 -1.102 0.000 0.926 24 R HN 0.309 8.404 8.270 -0.292 0.000 0.476 25 Y N -4.700 115.540 120.300 -0.100 0.000 2.477 25 Y HA 0.115 4.721 4.550 0.093 0.000 0.347 25 Y C -0.963 174.940 175.900 0.004 0.000 0.981 25 Y CA -1.685 56.420 58.100 0.009 0.000 1.033 25 Y CB 2.662 41.102 38.460 -0.033 0.000 1.245 25 Y HN -0.649 7.631 8.280 0.152 0.091 0.455 26 L N 2.327 123.624 121.223 0.123 0.000 2.325 26 L HA 0.341 4.651 4.340 -0.050 0.000 0.278 26 L C 0.165 177.021 176.870 -0.024 0.000 1.023 26 L CA -1.063 53.741 54.840 -0.059 0.000 0.811 26 L CB 2.268 44.133 42.059 -0.324 0.000 1.249 26 L HN 0.208 8.533 8.230 0.159 0.000 0.431 27 T N 0.557 115.082 114.554 -0.049 0.000 2.881 27 T HA 0.172 4.508 4.350 -0.024 0.000 0.278 27 T C 0.664 175.328 174.700 -0.059 0.000 0.982 27 T CA -1.591 60.483 62.100 -0.043 0.000 0.989 27 T CB 2.140 70.980 68.868 -0.048 0.000 1.058 27 T HN 0.075 8.273 8.240 -0.069 0.000 0.529 28 R N 2.267 122.739 120.500 -0.047 0.000 2.097 28 R HA -0.335 3.978 4.340 -0.046 0.000 0.236 28 R C 2.011 178.270 176.300 -0.067 0.000 1.135 28 R CA 4.093 60.163 56.100 -0.049 0.000 0.934 28 R CB -0.449 29.829 30.300 -0.037 0.000 0.846 28 R HN 0.725 8.973 8.270 -0.037 0.000 0.431 29 R N -1.592 118.867 120.500 -0.069 0.000 2.080 29 R HA -0.298 3.988 4.340 -0.090 0.000 0.236 29 R C 2.370 178.610 176.300 -0.101 0.000 1.137 29 R CA 3.106 59.155 56.100 -0.084 0.000 0.943 29 R CB -0.719 29.537 30.300 -0.073 0.000 0.846 29 R HN 0.225 8.460 8.270 -0.059 0.000 0.431 30 R N -1.404 119.040 120.500 -0.095 0.000 2.096 30 R HA -0.335 3.944 4.340 -0.102 0.000 0.235 30 R C 2.582 178.805 176.300 -0.129 0.000 1.127 30 R CA 3.398 59.435 56.100 -0.105 0.000 0.968 30 R CB -0.262 29.981 30.300 -0.094 0.000 0.861 30 R HN -0.237 7.984 8.270 -0.082 0.000 0.440 31 R N -0.419 119.998 120.500 -0.137 0.000 2.091 31 R HA -0.326 3.903 4.340 -0.185 0.000 0.238 31 R C 2.546 178.783 176.300 -0.106 0.000 1.136 31 R CA 3.668 59.683 56.100 -0.142 0.000 0.959 31 R CB -0.359 29.867 30.300 -0.124 0.000 0.856 31 R HN 0.126 8.323 8.270 -0.121 0.000 0.437 32 I N -0.154 120.348 120.570 -0.113 0.000 2.163 32 I HA -0.440 3.683 4.170 -0.078 0.000 0.243 32 I C 1.978 177.950 176.117 -0.242 0.000 1.085 32 I CA 3.134 64.338 61.300 -0.159 0.000 1.347 32 I CB -1.176 36.706 38.000 -0.198 0.000 1.044 32 I HN -0.010 8.038 8.210 -0.112 0.095 0.408 33 E N -1.022 119.055 120.200 -0.206 0.000 2.085 33 E HA -0.318 3.903 4.350 -0.215 0.000 0.194 33 E C 3.064 179.625 176.600 -0.065 0.000 0.994 33 E CA 2.677 58.983 56.400 -0.156 0.000 0.801 33 E CB -0.722 28.908 29.700 -0.117 0.000 0.743 33 E HN -0.117 8.138 8.360 -0.175 0.000 0.453 34 I N 0.383 120.908 120.570 -0.074 0.000 2.233 34 I HA -0.362 3.777 4.170 -0.051 0.000 0.243 34 I C 1.872 177.969 176.117 -0.033 0.000 1.093 34 I CA 2.517 63.775 61.300 -0.069 0.000 1.380 34 I CB -0.674 37.242 38.000 -0.139 0.000 1.067 34 I HN 0.422 8.382 8.210 -0.105 0.187 0.413 35 A N -0.042 122.775 122.820 -0.007 0.000 1.873 35 A HA -0.430 3.941 4.320 -0.014 -0.060 0.218 35 A C 2.326 179.976 177.584 0.110 0.000 1.193 35 A CA 3.450 55.514 52.037 0.044 0.000 0.629 35 A CB -1.023 18.030 19.000 0.088 0.000 0.826 35 A HN 0.578 8.599 8.150 -0.030 0.112 0.447 36 H N -1.208 117.836 119.070 -0.043 0.000 2.270 36 H HA -0.374 4.167 4.556 -0.024 0.000 0.299 36 H C 2.993 178.306 175.328 -0.024 0.000 1.077 36 H CA 2.820 58.851 56.048 -0.029 0.000 1.294 36 H CB 0.241 29.988 29.762 -0.026 0.000 1.371 36 H HN -0.312 8.142 8.280 0.291 0.000 0.491 37 A N 0.710 123.598 122.820 0.114 0.000 1.869 37 A HA -0.288 4.073 4.320 0.068 0.000 0.218 37 A C 1.561 179.174 177.584 0.048 0.000 1.203 37 A CA 3.009 55.084 52.037 0.062 0.000 0.638 37 A CB -0.233 18.788 19.000 0.036 0.000 0.831 37 A HN 0.463 8.576 8.150 0.120 0.109 0.450 38 L N -4.270 116.962 121.223 0.015 0.000 2.611 38 L HA 0.193 4.566 4.340 0.055 0.000 0.229 38 L C -0.094 176.770 176.870 -0.010 0.000 1.137 38 L CA -0.727 54.114 54.840 0.002 0.000 0.901 38 L CB -1.241 40.769 42.059 -0.082 0.000 1.098 38 L HN -0.136 8.092 8.230 -0.004 0.000 0.456 39 C N -4.298 114.997 119.300 -0.008 0.000 4.114 39 C HA -0.458 4.059 4.460 -0.042 -0.082 0.300 39 C C -1.201 173.773 174.990 -0.027 0.000 1.423 39 C CA -0.017 58.986 59.018 -0.025 0.000 2.034 39 C CB -2.644 25.081 27.740 -0.025 0.000 1.299 39 C HN -0.171 7.851 8.230 0.007 0.212 0.727 40 L N -0.130 121.068 121.223 -0.041 0.000 2.397 40 L HA 0.185 4.507 4.340 -0.031 0.000 0.266 40 L C -1.531 175.326 176.870 -0.022 0.000 1.040 40 L CA -0.187 54.622 54.840 -0.052 0.000 0.800 40 L CB 1.823 43.803 42.059 -0.132 0.000 1.324 40 L HN -0.196 7.916 8.230 -0.035 0.097 0.469 41 T N -5.418 109.130 114.554 -0.010 0.000 2.912 41 T HA 0.262 4.619 4.350 0.012 0.000 0.288 41 T C 0.578 175.278 174.700 0.001 0.000 1.030 41 T CA -2.855 59.249 62.100 0.007 0.000 1.020 41 T CB 1.680 70.562 68.868 0.023 0.000 1.056 41 T HN -0.358 7.876 8.240 -0.009 0.000 0.480 42 E N 4.400 124.601 120.200 0.002 0.000 2.118 42 E HA -0.483 3.842 4.350 -0.041 0.000 0.195 42 E C 1.748 178.356 176.600 0.014 0.000 0.992 42 E CA 3.792 60.185 56.400 -0.011 0.000 0.804 42 E CB -0.700 28.993 29.700 -0.011 0.000 0.741 42 E HN 0.608 8.976 8.360 0.012 0.000 0.458 43 R N -0.231 120.288 120.500 0.033 0.000 2.070 43 R HA -0.286 4.086 4.340 0.054 0.000 0.233 43 R C 2.108 178.458 176.300 0.083 0.000 1.137 43 R CA 3.215 59.348 56.100 0.055 0.000 0.945 43 R CB -0.801 29.530 30.300 0.052 0.000 0.845 43 R HN 0.398 8.674 8.270 0.029 0.011 0.430 44 Q N -1.124 118.728 119.800 0.085 0.000 2.230 44 Q HA -0.183 4.258 4.340 0.168 0.000 0.202 44 Q C 2.540 178.624 176.000 0.141 0.000 0.963 44 Q CA 2.831 58.714 55.803 0.134 0.000 0.866 44 Q CB -0.564 28.269 28.738 0.157 0.000 0.931 44 Q HN -0.442 7.774 8.270 0.061 0.090 0.452 45 I N 1.901 122.512 120.570 0.069 0.000 2.179 45 I HA -0.472 3.774 4.170 0.127 0.000 0.242 45 I C 1.700 177.952 176.117 0.225 0.000 1.088 45 I CA 2.643 63.995 61.300 0.088 0.000 1.357 45 I CB -1.268 36.681 38.000 -0.085 0.000 1.051 45 I HN 0.546 8.772 8.210 0.027 0.000 0.409 46 K N 0.779 121.263 120.400 0.139 0.000 2.020 46 K HA -0.397 4.037 4.320 0.189 0.000 0.212 46 K C 2.631 179.372 176.600 0.234 0.000 1.050 46 K CA 3.945 60.334 56.287 0.171 0.000 0.929 46 K CB -0.156 32.406 32.500 0.103 0.000 0.714 46 K HN -0.031 8.152 8.250 0.079 0.114 0.443 47 I N -0.889 119.809 120.570 0.212 0.000 2.127 47 I HA -0.431 3.831 4.170 0.155 0.000 0.241 47 I C 1.647 177.926 176.117 0.271 0.000 1.075 47 I CA 3.654 65.078 61.300 0.207 0.000 1.334 47 I CB -0.351 37.762 38.000 0.189 0.000 1.040 47 I HN -0.239 8.020 8.210 0.181 0.060 0.405 48 W N 0.624 122.006 121.300 0.137 0.000 2.358 48 W HA -0.493 4.205 4.660 0.063 0.000 0.303 48 W C 1.559 178.094 176.519 0.027 0.000 1.208 48 W CA 4.713 62.112 57.345 0.089 0.000 1.274 48 W CB 0.129 29.628 29.460 0.066 0.000 1.138 48 W HN 0.359 8.817 8.180 0.463 0.000 0.515 49 F N -1.388 118.821 119.950 0.432 0.000 2.134 49 F HA -0.583 4.195 4.527 0.417 0.000 0.299 49 F C 2.211 178.095 175.800 0.140 0.000 1.097 49 F CA 4.101 62.308 58.000 0.346 0.000 1.264 49 F CB -0.439 38.764 39.000 0.338 0.000 1.001 49 F HN 0.637 9.347 8.300 0.866 0.109 0.479 50 Q N -0.070 119.866 119.800 0.227 0.000 2.061 50 Q HA -0.557 3.839 4.340 0.093 0.000 0.204 50 Q C 2.185 178.176 176.000 -0.014 0.000 0.984 50 Q CA 3.806 59.667 55.803 0.097 0.000 0.846 50 Q CB -0.213 28.584 28.738 0.099 0.000 0.902 50 Q HN 0.579 8.921 8.270 0.305 0.111 0.421 51 N N -1.167 117.485 118.700 -0.079 0.000 2.069 51 N HA -0.293 4.367 4.740 -0.134 0.000 0.191 51 N C 2.686 177.986 175.510 -0.350 0.000 1.031 51 N CA 3.218 56.145 53.050 -0.205 0.000 0.852 51 N CB -0.061 38.266 38.487 -0.266 0.000 1.018 51 N HN 0.140 8.404 8.380 -0.015 0.107 0.423 52 R N -1.366 118.780 120.500 -0.590 0.000 2.120 52 R HA -0.210 3.609 4.340 -0.869 0.000 0.234 52 R C 1.637 177.660 176.300 -0.462 0.000 1.123 52 R CA 2.586 58.120 56.100 -0.944 0.000 0.975 52 R CB 0.262 29.397 30.300 -1.940 0.000 0.866 52 R HN 0.104 7.852 8.270 -0.577 0.176 0.446 53 R N -3.269 117.184 120.500 -0.078 0.000 2.223 53 R HA 0.107 4.609 4.340 0.269 0.000 0.198 53 R C -0.224 176.135 176.300 0.099 0.000 0.984 53 R CA 0.020 56.205 56.100 0.141 0.000 1.018 53 R CB -0.234 30.129 30.300 0.104 0.000 0.945 53 R HN -0.145 8.050 8.270 -0.096 0.017 0.479 54 M N 1.759 121.369 119.600 0.016 0.000 2.250 54 M HA -0.276 4.230 4.480 0.043 0.000 0.337 54 M C -0.807 175.509 176.300 0.027 0.000 1.161 54 M CA 2.042 57.352 55.300 0.017 0.000 1.088 54 M CB 0.388 32.975 32.600 -0.022 0.000 1.639 54 M HN -0.467 7.697 8.290 -0.042 0.101 0.447 55 K N -0.075 120.350 120.400 0.042 0.000 3.547 55 K HA -0.348 3.980 4.320 0.012 0.000 0.309 55 K C -1.438 175.228 176.600 0.110 0.000 1.324 55 K CA 2.086 58.395 56.287 0.036 0.000 0.988 55 K CB -0.993 31.503 32.500 -0.006 0.000 1.261 55 K HN 0.264 8.537 8.250 0.038 0.000 0.444 56 W N -2.037 119.247 121.300 -0.027 0.000 3.305 56 W HA -0.027 4.627 4.660 -0.009 0.000 0.252 56 W C -0.476 176.039 176.519 -0.007 0.000 0.929 56 W CA 2.599 59.941 57.345 -0.005 0.000 2.186 56 W CB 1.974 31.453 29.460 0.032 0.000 1.174 56 W HN -0.067 8.059 8.180 0.260 0.210 0.589 57 K N -0.827 119.839 120.400 0.443 0.000 2.591 57 K HA -0.164 4.358 4.320 0.336 0.000 0.197 57 K C 0.394 177.073 176.600 0.130 0.000 1.026 57 K CA 2.114 58.581 56.287 0.300 0.000 1.127 57 K CB -0.419 32.229 32.500 0.246 0.000 0.871 57 K HN 0.029 8.536 8.250 0.429 0.000 0.507 58 K N -3.781 116.668 120.400 0.082 0.000 2.562 58 K HA 0.178 4.515 4.320 0.028 0.000 0.201 58 K C -0.862 175.735 176.600 -0.006 0.000 1.131 58 K CA 0.380 56.686 56.287 0.032 0.000 1.059 58 K CB -0.283 32.236 32.500 0.031 0.000 0.913 58 K HN -0.231 7.958 8.250 0.097 0.119 0.563 59 E N -1.607 118.571 120.200 -0.037 0.000 2.641 59 E HA 0.153 4.466 4.350 -0.062 0.000 0.201 59 E C 0.298 176.807 176.600 -0.152 0.000 0.921 59 E CA 0.407 56.761 56.400 -0.077 0.000 1.551 59 E CB 2.408 32.070 29.700 -0.063 0.000 1.640 59 E HN -0.060 8.179 8.360 -0.034 0.101 0.906 60 N N 0.729 119.273 118.700 -0.261 0.000 2.096 60 N HA -0.397 4.061 4.740 -0.469 0.000 0.195 60 N C 0.492 175.806 175.510 -0.326 0.000 1.017 60 N CA 3.082 55.851 53.050 -0.468 0.000 0.870 60 N CB 0.212 38.133 38.487 -0.944 0.000 1.024 60 N HN 0.298 8.440 8.380 -0.227 0.102 0.434 61 K N -3.156 117.105 120.400 -0.233 0.000 2.602 61 K HA 0.074 4.304 4.320 -0.149 0.000 0.245 61 K C -1.113 175.425 176.600 -0.104 0.000 1.288 61 K CA -0.191 56.002 56.287 -0.155 0.000 0.782 61 K CB 0.288 32.705 32.500 -0.138 0.000 1.694 61 K HN -0.084 8.018 8.250 -0.209 0.023 0.384 62 T N 1.320 115.824 114.554 -0.083 0.000 2.286 62 T HA -0.252 4.071 4.350 -0.044 0.000 0.529 62 T C -0.636 174.036 174.700 -0.047 0.000 0.839 62 T CA 0.223 62.290 62.100 -0.056 0.000 2.802 62 T CB -0.536 68.301 68.868 -0.052 0.000 1.699 62 T HN -0.353 7.834 8.240 -0.088 0.000 0.428 63 K N 4.655 125.032 120.400 -0.039 0.000 2.477 63 K HA -0.263 4.037 4.320 -0.032 0.000 0.275 63 K C 0.813 177.398 176.600 -0.026 0.000 1.054 63 K CA 0.737 57.006 56.287 -0.031 0.000 1.135 63 K CB 0.464 32.950 32.500 -0.025 0.000 0.854 63 K HN -0.068 8.159 8.250 -0.038 0.000 0.484 64 G N 6.178 114.963 108.800 -0.025 0.000 2.604 64 G HA2 -0.145 3.802 3.960 -0.022 0.000 0.216 64 G HA3 -0.145 3.803 3.960 -0.020 0.000 0.216 64 G C -0.456 174.434 174.900 -0.016 0.000 1.265 64 G CA 0.703 45.791 45.100 -0.021 0.000 0.804 64 G HN 0.333 8.607 8.290 -0.027 0.000 0.579 65 E N 2.135 122.326 120.200 -0.014 0.000 2.229 65 E HA 0.189 4.533 4.350 -0.010 0.000 0.283 65 E C -1.837 174.756 176.600 -0.011 0.000 1.030 65 E CA -3.202 53.191 56.400 -0.011 0.000 0.836 65 E CB 0.312 30.006 29.700 -0.010 0.000 1.068 65 E HN 0.014 8.364 8.360 -0.016 0.000 0.401 66 P HA -0.048 4.366 4.420 -0.009 0.000 0.270 66 P C -0.794 176.501 177.300 -0.007 0.000 1.242 66 P CA -0.073 63.022 63.100 -0.008 0.000 0.768 66 P CB 0.225 31.922 31.700 -0.006 0.000 0.820 67 G N 0.000 108.795 108.800 -0.008 0.000 0.000 67 G HA2 0.000 nan 3.960 nan 0.000 0.000 67 G HA3 0.000 3.956 3.960 -0.007 0.000 0.000 67 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 67 G HN 0.000 8.285 8.290 -0.009 0.000 0.000