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 1ryj_1_A DATA FIRST_RESID 4 DATA SEQUENCE MVIGMKFTVI TDDGKKILES GAPRRIKDVL GELEIPIETV VVKKNGQIVI DATA SEQUENCE DEEEIFDGDI IEVIRVIYGG 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 4 M HA 0.000 4.489 4.480 0.016 0.000 0.000 4 M C 0.000 176.311 176.300 0.019 0.000 0.000 4 M CA 0.000 55.311 55.300 0.019 0.000 0.000 4 M CB 0.000 32.611 32.600 0.018 0.000 0.000 5 V N 2.976 122.903 119.914 0.021 0.000 2.370 5 V HA 0.159 4.289 4.120 0.018 0.000 0.283 5 V C -0.806 175.304 176.094 0.027 0.000 1.023 5 V CA -0.463 61.850 62.300 0.021 0.000 0.857 5 V CB 0.785 32.620 31.823 0.020 0.000 0.985 5 V HN -0.076 8.128 8.190 0.024 0.000 0.443 6 I N 3.602 124.186 120.570 0.024 0.000 2.395 6 I HA 0.281 4.471 4.170 0.033 0.000 0.289 6 I C -0.784 175.351 176.117 0.030 0.000 1.023 6 I CA -0.618 60.698 61.300 0.027 0.000 1.350 6 I CB -0.059 37.953 38.000 0.020 0.000 1.409 6 I HN 0.273 8.495 8.210 0.020 0.000 0.507 7 G N 5.181 114.005 108.800 0.041 0.000 1.787 7 G HA2 0.046 4.300 3.960 0.048 0.000 0.235 7 G HA3 0.046 4.029 3.960 0.039 0.000 0.235 7 G C -1.998 172.944 174.900 0.071 0.000 1.736 7 G CA 0.055 45.183 45.100 0.048 0.000 0.927 7 G HN -0.182 8.135 8.290 0.045 0.000 0.646 8 M N 1.499 121.159 119.600 0.101 0.000 2.294 8 M HA 0.395 5.075 4.480 0.136 -0.118 0.335 8 M C -2.668 173.761 176.300 0.215 0.000 1.079 8 M CA -0.822 54.574 55.300 0.159 0.000 0.982 8 M CB 2.326 35.020 32.600 0.156 0.000 1.651 8 M HN 0.849 9.199 8.290 0.100 0.000 0.437 9 K N 5.232 125.739 120.400 0.179 0.000 2.323 9 K HA 0.583 5.026 4.320 -0.014 -0.132 0.259 9 K C -1.700 175.009 176.600 0.181 0.000 0.947 9 K CA -0.866 55.473 56.287 0.087 0.000 0.819 9 K CB 3.061 35.568 32.500 0.011 0.000 1.109 9 K HN 0.850 9.624 8.250 0.156 -0.431 0.429 10 F N 2.694 122.655 119.950 0.019 0.000 2.650 10 F HA 0.737 5.333 4.527 0.031 -0.051 0.320 10 F C -2.632 173.178 175.800 0.017 0.000 1.091 10 F CA -2.597 55.417 58.000 0.024 0.000 0.962 10 F CB 3.091 42.106 39.000 0.025 0.000 1.363 10 F HN 0.600 8.567 8.300 -0.556 0.000 0.482 11 T N 1.174 115.836 114.554 0.180 0.000 2.848 11 T HA 0.732 5.263 4.350 -0.048 -0.210 0.285 11 T C -1.276 173.518 174.700 0.157 0.000 0.995 11 T CA -2.255 59.888 62.100 0.071 0.000 0.970 11 T CB 1.890 70.781 68.868 0.039 0.000 0.976 11 T HN -0.027 8.381 8.240 0.280 0.000 0.441 12 V N 9.611 129.593 119.914 0.113 0.000 2.347 12 V HA 0.822 5.301 4.120 0.134 -0.279 0.280 12 V C -1.543 174.587 176.094 0.061 0.000 1.021 12 V CA -1.785 60.585 62.300 0.117 0.000 0.847 12 V CB 1.196 33.102 31.823 0.138 0.000 0.990 12 V HN 0.758 8.972 8.190 0.041 0.000 0.444 13 I N 10.233 130.836 120.570 0.054 0.000 2.336 13 I HA 0.670 5.085 4.170 0.028 -0.228 0.292 13 I C -1.424 174.712 176.117 0.032 0.000 0.991 13 I CA -2.556 58.765 61.300 0.036 0.000 1.227 13 I CB 1.518 39.537 38.000 0.032 0.000 1.366 13 I HN 0.614 8.862 8.210 0.063 0.000 0.466 14 T N 7.996 122.564 114.554 0.024 0.000 2.590 14 T HA 0.564 5.077 4.350 0.023 -0.149 0.282 14 T C 1.405 176.116 174.700 0.017 0.000 0.989 14 T CA -1.516 60.597 62.100 0.022 0.000 1.091 14 T CB 2.229 71.110 68.868 0.022 0.000 1.460 14 T HN 0.451 8.593 8.240 0.021 0.110 0.499 15 D N 1.645 122.055 120.400 0.016 0.000 2.218 15 D HA -0.243 4.405 4.640 0.014 0.000 0.204 15 D C 0.430 176.736 176.300 0.011 0.000 0.976 15 D CA 3.600 57.608 54.000 0.013 0.000 0.853 15 D CB -0.225 40.583 40.800 0.013 0.000 0.939 15 D HN 0.406 8.786 8.370 0.017 0.000 0.481 16 D N -3.151 117.255 120.400 0.010 0.000 2.371 16 D HA -0.051 4.593 4.640 0.006 0.000 0.221 16 D C 0.759 177.063 176.300 0.005 0.000 0.986 16 D CA 0.159 54.163 54.000 0.007 0.000 0.899 16 D CB 0.276 41.080 40.800 0.006 0.000 0.902 16 D HN -0.123 8.222 8.370 0.012 0.032 0.530 17 G N -0.912 107.893 108.800 0.008 0.000 2.500 17 G HA2 -0.269 3.696 3.960 0.010 0.000 0.209 17 G HA3 -0.269 3.693 3.960 0.005 0.000 0.209 17 G C -2.039 172.866 174.900 0.009 0.000 1.283 17 G CA -0.772 44.333 45.100 0.008 0.000 0.960 17 G HN -0.562 7.515 8.290 0.011 0.219 0.528 18 K N 1.469 121.873 120.400 0.007 0.000 2.349 18 K HA -0.112 4.332 4.320 0.015 -0.115 0.289 18 K C -0.618 175.979 176.600 -0.006 0.000 1.064 18 K CA 0.506 56.797 56.287 0.007 0.000 0.947 18 K CB 0.248 32.752 32.500 0.007 0.000 1.007 18 K HN 0.123 8.376 8.250 0.006 0.000 0.478 19 K N 6.305 126.700 120.400 -0.009 0.000 2.240 19 K HA 0.184 4.485 4.320 -0.033 0.000 0.271 19 K C -1.562 174.994 176.600 -0.074 0.000 1.018 19 K CA -0.841 55.427 56.287 -0.032 0.000 0.874 19 K CB 1.383 33.870 32.500 -0.022 0.000 1.098 19 K HN 0.707 8.838 8.250 0.006 0.122 0.458 20 I N 4.514 125.028 120.570 -0.094 0.000 2.321 20 I HA 0.335 4.547 4.170 -0.173 -0.146 0.291 20 I C 0.018 176.008 176.117 -0.211 0.000 0.998 20 I CA -1.895 59.317 61.300 -0.146 0.000 1.227 20 I CB -0.377 37.566 38.000 -0.094 0.000 1.368 20 I HN 0.433 8.600 8.210 -0.072 0.000 0.466 21 L N 5.213 126.203 121.223 -0.389 0.000 2.445 21 L HA 0.759 4.947 4.340 -0.253 0.000 0.262 21 L C -2.108 174.416 176.870 -0.576 0.000 0.974 21 L CA -1.115 53.474 54.840 -0.420 0.000 0.822 21 L CB 3.604 45.429 42.059 -0.389 0.000 1.339 21 L HN 0.416 8.334 8.230 -0.520 0.000 0.409 22 E N 0.533 120.560 120.200 -0.288 0.000 2.222 22 E HA 0.832 5.201 4.350 -0.196 -0.137 0.267 22 E C -1.291 175.290 176.600 -0.031 0.000 0.884 22 E CA -2.053 54.255 56.400 -0.153 0.000 0.764 22 E CB 2.553 32.211 29.700 -0.069 0.000 1.169 22 E HN 0.074 8.317 8.360 -0.195 0.000 0.413 23 S N 2.923 118.678 115.700 0.092 0.000 2.473 23 S HA 0.322 4.829 4.470 0.061 0.000 0.307 23 S C 0.818 175.464 174.600 0.077 0.000 1.094 23 S CA -2.225 56.039 58.200 0.107 0.000 1.070 23 S CB 2.065 65.384 63.200 0.199 0.000 1.019 23 S HN 0.826 9.133 8.310 0.164 0.102 0.480 24 G N 5.664 114.490 108.800 0.044 0.000 2.432 24 G HA2 -0.159 3.820 3.960 0.032 0.000 0.219 24 G HA3 -0.159 3.814 3.960 0.022 0.000 0.219 24 G C -1.189 173.728 174.900 0.028 0.000 1.135 24 G CA 0.959 46.078 45.100 0.031 0.000 0.767 24 G HN 0.593 8.905 8.290 0.036 0.000 0.550 25 A N 0.335 123.170 122.820 0.025 0.000 2.271 25 A HA 0.340 4.663 4.320 0.006 0.000 0.317 25 A C -2.852 174.728 177.584 -0.006 0.000 1.245 25 A CA -3.039 49.002 52.037 0.007 0.000 0.857 25 A CB 0.786 19.786 19.000 -0.000 0.000 1.175 25 A HN -0.605 7.545 8.150 0.031 0.018 0.512 26 P HA -0.110 4.253 4.420 -0.094 0.000 0.264 26 P C -1.142 176.075 177.300 -0.138 0.000 1.229 26 P CA -0.187 62.859 63.100 -0.090 0.000 0.780 26 P CB 0.143 31.793 31.700 -0.084 0.000 0.808 27 R N 2.548 122.943 120.500 -0.175 0.000 2.943 27 R HA 0.383 4.643 4.340 -0.134 0.000 0.246 27 R C -1.412 174.744 176.300 -0.241 0.000 1.201 27 R CA -2.808 53.194 56.100 -0.164 0.000 1.056 27 R CB 3.414 33.653 30.300 -0.101 0.000 1.243 27 R HN -0.407 7.747 8.270 -0.193 0.000 0.498 28 R N -0.583 119.809 120.500 -0.181 0.000 2.528 28 R HA 0.079 4.278 4.340 -0.234 0.000 0.271 28 R C 1.283 177.480 176.300 -0.171 0.000 1.056 28 R CA -0.236 55.755 56.100 -0.181 0.000 1.117 28 R CB 1.504 31.735 30.300 -0.116 0.000 1.085 28 R HN 0.528 9.147 8.270 -0.131 -0.427 0.530 29 I N 3.656 124.129 120.570 -0.162 0.000 2.151 29 I HA -0.415 3.648 4.170 -0.178 0.000 0.243 29 I C 1.497 177.564 176.117 -0.083 0.000 1.080 29 I CA 3.008 64.228 61.300 -0.133 0.000 1.339 29 I CB -0.835 37.110 38.000 -0.092 0.000 1.039 29 I HN 0.953 8.953 8.210 -0.158 0.115 0.409 30 K N -0.838 119.523 120.400 -0.065 0.000 2.211 30 K HA -0.468 3.833 4.320 -0.032 0.000 0.204 30 K C 1.809 178.387 176.600 -0.037 0.000 1.047 30 K CA 3.619 59.880 56.287 -0.042 0.000 0.935 30 K CB -0.421 32.057 32.500 -0.036 0.000 0.728 30 K HN -0.354 7.849 8.250 -0.071 0.005 0.452 31 D N 0.084 120.454 120.400 -0.049 0.000 2.077 31 D HA -0.252 4.372 4.640 -0.027 0.000 0.193 31 D C 2.321 178.611 176.300 -0.017 0.000 0.989 31 D CA 3.426 57.405 54.000 -0.035 0.000 0.831 31 D CB -0.186 40.586 40.800 -0.047 0.000 0.979 31 D HN -0.555 7.625 8.370 -0.070 0.147 0.449 32 V N 0.444 120.347 119.914 -0.018 0.000 2.407 32 V HA -0.444 3.702 4.120 0.044 0.000 0.248 32 V C 2.223 178.333 176.094 0.027 0.000 1.055 32 V CA 3.779 66.096 62.300 0.028 0.000 1.049 32 V CB 0.020 31.885 31.823 0.070 0.000 0.662 32 V HN -0.881 7.278 8.190 -0.051 0.000 0.455 33 L N -0.643 120.582 121.223 0.004 0.000 2.046 33 L HA -0.259 4.093 4.340 0.021 0.000 0.208 33 L C 1.879 178.752 176.870 0.006 0.000 1.077 33 L CA 3.052 57.897 54.840 0.007 0.000 0.747 33 L CB -0.516 41.539 42.059 -0.006 0.000 0.896 33 L HN 0.407 8.626 8.230 -0.018 0.000 0.432 34 G N -2.124 106.675 108.800 -0.001 0.000 2.403 34 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.216 34 G HA3 -0.285 3.724 3.960 -0.006 -0.052 0.216 34 G C 1.013 175.915 174.900 0.003 0.000 1.154 34 G CA 1.824 46.923 45.100 -0.001 0.000 0.784 34 G HN 0.100 8.190 8.290 -0.008 0.195 0.538 35 E N 0.597 120.802 120.200 0.008 0.000 2.072 35 E HA -0.162 4.192 4.350 0.007 0.000 0.191 35 E C 1.904 178.512 176.600 0.013 0.000 0.985 35 E CA 1.697 58.104 56.400 0.011 0.000 0.801 35 E CB 0.050 29.760 29.700 0.017 0.000 0.750 35 E HN -0.345 7.938 8.360 0.008 0.082 0.452 36 L N -3.759 117.475 121.223 0.018 0.000 2.558 36 L HA -0.003 4.345 4.340 0.015 0.000 0.225 36 L C -0.713 176.164 176.870 0.012 0.000 1.128 36 L CA -0.496 54.354 54.840 0.017 0.000 0.868 36 L CB 0.460 42.535 42.059 0.026 0.000 1.006 36 L HN -0.674 7.569 8.230 0.023 0.000 0.454 37 E N -2.063 118.142 120.200 0.010 0.000 2.332 37 E HA -0.398 4.036 4.350 0.004 -0.081 0.162 37 E C -0.761 175.843 176.600 0.007 0.000 1.637 37 E CA 0.748 57.151 56.400 0.006 0.000 0.654 37 E CB -1.836 27.866 29.700 0.003 0.000 1.072 37 E HN -0.202 8.026 8.360 0.010 0.138 0.336 38 I N 3.110 123.685 120.570 0.009 0.000 2.301 38 I HA 0.255 4.430 4.170 0.009 0.000 0.292 38 I C -2.040 174.081 176.117 0.005 0.000 1.046 38 I CA -2.670 58.636 61.300 0.010 0.000 1.282 38 I CB 0.676 38.685 38.000 0.015 0.000 1.409 38 I HN -0.297 7.919 8.210 0.010 0.000 0.484 39 P HA -0.021 4.398 4.420 -0.001 0.000 0.263 39 P C -0.001 177.299 177.300 -0.000 0.000 1.247 39 P CA -0.251 62.849 63.100 -0.000 0.000 0.876 39 P CB -0.203 31.495 31.700 -0.002 0.000 0.928 40 I N 5.259 125.829 120.570 -0.001 0.000 2.916 40 I HA -0.418 3.753 4.170 0.001 0.000 0.267 40 I C 0.199 176.314 176.117 -0.004 0.000 1.263 40 I CA 1.326 62.625 61.300 -0.002 0.000 1.471 40 I CB 0.562 38.560 38.000 -0.003 0.000 1.089 40 I HN -0.033 8.175 8.210 -0.002 0.000 0.468 41 E N -1.270 118.927 120.200 -0.005 0.000 2.204 41 E HA -0.199 4.146 4.350 -0.008 0.000 0.194 41 E C 0.509 177.103 176.600 -0.011 0.000 0.989 41 E CA 2.132 58.527 56.400 -0.008 0.000 0.824 41 E CB -0.267 29.427 29.700 -0.010 0.000 0.756 41 E HN -0.019 8.254 8.360 -0.005 0.084 0.477 42 T N -3.142 111.407 114.554 -0.008 0.000 3.016 42 T HA 0.204 4.545 4.350 -0.015 0.000 0.271 42 T C -1.497 173.201 174.700 -0.004 0.000 0.968 42 T CA -0.553 61.541 62.100 -0.010 0.000 0.891 42 T CB 1.535 70.395 68.868 -0.012 0.000 1.149 42 T HN -0.499 7.593 8.240 -0.005 0.145 0.524 43 V N -3.255 116.660 119.914 0.000 0.000 2.769 43 V HA 0.455 4.579 4.120 0.007 0.000 0.312 43 V C -2.400 173.698 176.094 0.006 0.000 1.061 43 V CA -2.747 59.556 62.300 0.006 0.000 0.931 43 V CB 3.144 34.972 31.823 0.009 0.000 1.010 43 V HN -0.798 7.287 8.190 -0.001 0.105 0.433 44 V N 4.025 123.945 119.914 0.010 0.000 2.439 44 V HA 0.083 4.208 4.120 0.007 0.000 0.282 44 V C -1.062 175.039 176.094 0.012 0.000 1.039 44 V CA -0.848 61.458 62.300 0.010 0.000 0.913 44 V CB 1.412 33.242 31.823 0.011 0.000 0.983 44 V HN 0.317 8.390 8.190 0.012 0.124 0.460 45 V N 7.678 127.598 119.914 0.010 0.000 2.394 45 V HA 0.156 4.286 4.120 0.016 0.000 0.282 45 V C -1.015 175.087 176.094 0.013 0.000 1.031 45 V CA -1.415 60.892 62.300 0.012 0.000 0.881 45 V CB 0.266 32.092 31.823 0.006 0.000 0.982 45 V HN 0.543 8.738 8.190 0.008 0.000 0.451 46 K N 6.792 127.202 120.400 0.018 0.000 2.371 46 K HA 0.623 5.130 4.320 0.017 -0.177 0.251 46 K C -1.366 175.249 176.600 0.025 0.000 0.934 46 K CA -1.531 54.768 56.287 0.020 0.000 0.798 46 K CB 3.995 36.507 32.500 0.021 0.000 1.204 46 K HN 0.461 8.629 8.250 0.022 0.095 0.427 47 K N 4.319 124.733 120.400 0.025 0.000 2.347 47 K HA 0.438 4.960 4.320 0.038 -0.179 0.262 47 K C 0.005 176.623 176.600 0.030 0.000 1.052 47 K CA -0.771 55.536 56.287 0.032 0.000 0.946 47 K CB 0.577 33.099 32.500 0.036 0.000 1.220 47 K HN 0.889 9.044 8.250 0.021 0.108 0.450 48 N N 4.976 123.696 118.700 0.035 0.000 2.778 48 N HA -0.363 4.397 4.740 0.034 0.000 0.249 48 N C -0.668 174.855 175.510 0.022 0.000 1.069 48 N CA 1.767 54.835 53.050 0.029 0.000 0.831 48 N CB -0.344 38.158 38.487 0.025 0.000 1.142 48 N HN 1.036 9.441 8.380 0.042 0.000 0.573 49 G N -5.849 102.963 108.800 0.021 0.000 2.617 49 G HA2 -0.378 3.732 3.960 0.017 0.000 0.197 49 G HA3 -0.378 3.591 3.960 0.014 0.000 0.197 49 G C -1.258 173.650 174.900 0.014 0.000 1.017 49 G CA 0.003 45.113 45.100 0.017 0.000 0.713 49 G HN 0.308 8.546 8.290 0.024 0.067 0.481 50 Q N 1.868 121.676 119.800 0.014 0.000 2.267 50 Q HA 0.217 4.563 4.340 0.010 0.000 0.255 50 Q C -0.858 175.149 176.000 0.013 0.000 0.923 50 Q CA -1.305 54.505 55.803 0.012 0.000 0.925 50 Q CB 0.939 29.683 28.738 0.010 0.000 1.195 50 Q HN -0.193 7.994 8.270 0.016 0.092 0.417 51 I N 5.296 125.872 120.570 0.011 0.000 2.436 51 I HA 0.087 4.443 4.170 0.011 -0.179 0.289 51 I C 0.329 176.452 176.117 0.009 0.000 1.083 51 I CA 0.643 61.949 61.300 0.010 0.000 1.372 51 I CB -0.507 37.498 38.000 0.009 0.000 1.408 51 I HN 0.284 8.500 8.210 0.009 0.000 0.516 52 V N 5.303 125.223 119.914 0.009 0.000 3.113 52 V HA 0.522 4.647 4.120 0.008 0.000 0.316 52 V C -1.640 174.456 176.094 0.003 0.000 1.125 52 V CA -1.520 60.784 62.300 0.008 0.000 1.026 52 V CB 3.017 34.847 31.823 0.012 0.000 1.080 52 V HN 0.078 8.274 8.190 0.009 0.000 0.444 53 I N -5.297 115.273 120.570 0.001 0.000 3.210 53 I HA 0.522 4.690 4.170 -0.003 0.000 0.316 53 I C 0.274 176.384 176.117 -0.010 0.000 1.067 53 I CA -1.508 59.789 61.300 -0.004 0.000 1.047 53 I CB 1.698 39.696 38.000 -0.004 0.000 1.352 53 I HN -0.097 8.115 8.210 0.003 0.000 0.565 54 D N -2.346 118.045 120.400 -0.014 0.000 2.324 54 D HA -0.167 4.456 4.640 -0.029 0.000 0.235 54 D C 0.371 176.654 176.300 -0.030 0.000 1.095 54 D CA 1.043 55.029 54.000 -0.024 0.000 0.871 54 D CB -0.447 40.341 40.800 -0.020 0.000 0.906 54 D HN 0.349 8.712 8.370 -0.011 0.000 0.522 55 E N -1.592 118.595 120.200 -0.022 0.000 2.400 55 E HA -0.060 4.274 4.350 -0.028 0.000 0.195 55 E C 0.155 176.739 176.600 -0.026 0.000 1.012 55 E CA 0.004 56.390 56.400 -0.023 0.000 0.875 55 E CB 0.396 30.089 29.700 -0.012 0.000 0.859 55 E HN 0.022 8.253 8.360 -0.016 0.120 0.498 56 E N -0.169 120.017 120.200 -0.024 0.000 2.371 56 E HA 0.071 4.424 4.350 0.006 0.000 0.257 56 E C -0.551 176.003 176.600 -0.076 0.000 1.134 56 E CA -0.909 55.482 56.400 -0.014 0.000 0.919 56 E CB 0.927 30.638 29.700 0.017 0.000 1.025 56 E HN -0.806 7.498 8.360 -0.021 0.043 0.438 57 E N 0.037 120.173 120.200 -0.107 0.000 2.280 57 E HA 0.066 4.243 4.350 -0.288 0.000 0.264 57 E C -0.351 175.944 176.600 -0.509 0.000 1.064 57 E CA -0.125 56.069 56.400 -0.344 0.000 0.900 57 E CB 1.486 30.884 29.700 -0.503 0.000 1.123 57 E HN 0.285 8.646 8.360 0.002 0.000 0.418 58 I N -0.750 119.427 120.570 -0.656 0.000 2.437 58 I HA 0.004 3.928 4.170 -0.410 0.000 0.298 58 I C -0.896 174.749 176.117 -0.787 0.000 0.984 58 I CA -0.249 60.676 61.300 -0.625 0.000 1.214 58 I CB 1.593 39.153 38.000 -0.733 0.000 1.365 58 I HN 0.391 8.143 8.210 -0.587 0.107 0.469 59 F N 2.068 121.937 119.950 -0.135 0.000 2.593 59 F HA 0.176 4.683 4.527 -0.033 0.000 0.320 59 F C -0.670 175.147 175.800 0.028 0.000 1.060 59 F CA -1.297 56.678 58.000 -0.041 0.000 0.940 59 F CB 4.063 43.048 39.000 -0.025 0.000 1.268 59 F HN -0.369 7.910 8.300 -0.036 0.000 0.475 60 D N 1.553 122.102 120.400 0.249 0.000 2.363 60 D HA -0.274 4.691 4.640 0.227 -0.189 0.263 60 D C 1.260 177.663 176.300 0.172 0.000 1.258 60 D CA 1.186 55.304 54.000 0.198 0.000 0.907 60 D CB -0.384 40.503 40.800 0.145 0.000 1.107 60 D HN 0.254 8.782 8.370 0.264 0.000 0.495 61 G N 6.673 115.577 108.800 0.174 0.000 2.163 61 G HA2 -0.455 3.572 3.960 0.112 0.000 0.213 61 G HA3 -0.455 3.564 3.960 0.098 0.000 0.213 61 G C -1.076 173.904 174.900 0.134 0.000 0.991 61 G CA -0.401 44.776 45.100 0.128 0.000 0.653 61 G HN 0.452 8.871 8.290 0.215 0.000 0.518 62 D N 0.798 121.309 120.400 0.184 0.000 2.264 62 D HA 0.096 4.810 4.640 0.122 0.000 0.249 62 D C -1.390 175.008 176.300 0.163 0.000 1.070 62 D CA -0.620 53.475 54.000 0.159 0.000 0.912 62 D CB 1.984 42.888 40.800 0.173 0.000 1.193 62 D HN -0.364 8.098 8.370 0.227 0.045 0.427 63 I N 2.785 123.424 120.570 0.115 0.000 2.355 63 I HA 0.266 4.663 4.170 0.143 -0.142 0.288 63 I C -0.885 175.287 176.117 0.091 0.000 0.999 63 I CA -1.203 60.162 61.300 0.109 0.000 1.163 63 I CB 1.550 39.595 38.000 0.075 0.000 1.316 63 I HN 0.230 8.495 8.210 0.093 0.000 0.454 64 I N 9.170 129.807 120.570 0.113 0.000 2.307 64 I HA 0.393 4.781 4.170 0.055 -0.185 0.289 64 I C -1.084 175.075 176.117 0.071 0.000 1.021 64 I CA -1.564 59.785 61.300 0.081 0.000 1.224 64 I CB 0.558 38.610 38.000 0.086 0.000 1.376 64 I HN 1.015 9.322 8.210 0.162 0.000 0.470 65 E N 8.392 128.622 120.200 0.049 0.000 1.993 65 E HA 0.254 4.631 4.350 0.044 0.000 0.271 65 E C -0.843 175.778 176.600 0.034 0.000 1.008 65 E CA -1.003 55.422 56.400 0.041 0.000 0.814 65 E CB 0.295 30.014 29.700 0.033 0.000 1.098 65 E HN 0.853 9.125 8.360 0.043 0.113 0.407 66 V N 7.094 127.030 119.914 0.036 0.000 2.339 66 V HA 0.140 4.470 4.120 0.025 -0.195 0.261 66 V C -1.368 174.741 176.094 0.025 0.000 1.058 66 V CA -0.241 62.076 62.300 0.029 0.000 0.897 66 V CB 0.282 32.124 31.823 0.032 0.000 1.052 66 V HN -0.008 8.208 8.190 0.042 0.000 0.480 67 I N 7.615 128.197 120.570 0.021 0.000 2.347 67 I HA 0.295 4.477 4.170 0.021 0.000 0.283 67 I C -1.160 174.968 176.117 0.018 0.000 1.058 67 I CA -1.658 59.654 61.300 0.020 0.000 1.202 67 I CB 0.023 38.035 38.000 0.020 0.000 1.386 67 I HN 0.756 8.978 8.210 0.020 0.000 0.475 68 R N 7.602 128.113 120.500 0.018 0.000 2.438 68 R HA 0.032 4.379 4.340 0.013 0.000 0.287 68 R C -0.712 175.600 176.300 0.020 0.000 1.077 68 R CA -0.345 55.765 56.100 0.016 0.000 1.034 68 R CB 0.345 30.653 30.300 0.014 0.000 0.993 68 R HN 0.180 8.462 8.270 0.018 0.000 0.459 69 V N 3.602 123.527 119.914 0.019 0.000 2.649 69 V HA 0.017 4.156 4.120 0.031 0.000 0.292 69 V C -0.285 175.834 176.094 0.042 0.000 1.055 69 V CA -0.844 61.473 62.300 0.029 0.000 1.023 69 V CB 1.736 33.574 31.823 0.025 0.000 0.992 69 V HN -0.122 8.076 8.190 0.013 0.000 0.480 70 I N 8.600 129.207 120.570 0.062 0.000 2.529 70 I HA -0.057 4.159 4.170 0.077 0.000 0.284 70 I C -0.383 175.839 176.117 0.175 0.000 1.082 70 I CA 0.212 61.567 61.300 0.092 0.000 1.406 70 I CB 0.460 38.506 38.000 0.076 0.000 1.405 70 I HN 0.152 8.396 8.210 0.056 0.000 0.548 71 Y N 6.059 126.361 120.300 0.003 0.000 4.177 71 Y HA -0.289 4.262 4.550 0.003 0.000 0.227 71 Y C -1.248 174.654 175.900 0.003 0.000 1.154 71 Y CA 0.323 58.425 58.100 0.003 0.000 1.887 71 Y CB -1.203 37.258 38.460 0.003 0.000 1.594 71 Y HN 0.499 8.882 8.280 0.173 0.000 0.668 72 G N -0.069 108.700 108.800 -0.052 0.000 3.515 72 G HA2 0.133 4.014 3.960 -0.133 0.000 0.288 72 G HA3 0.133 4.069 3.960 -0.041 0.000 0.288 72 G C -1.091 173.734 174.900 -0.124 0.000 1.012 72 G CA 0.184 45.226 45.100 -0.096 0.000 1.689 72 G HN -0.271 8.001 8.290 0.014 0.027 0.572 73 G N 0.000 108.669 108.800 -0.218 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.894 3.960 -0.109 0.000 0.244 73 G CA 0.000 45.003 45.100 -0.162 0.000 0.502 73 G HN 0.000 8.028 8.290 -0.365 0.043 0.925