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 1lq7_16_A DATA FIRST_RESID 1 DATA SEQUENCE GSRVKALEEK VKALEEKVKA LGGGGRIEEL KKKWEELKKK IEELGGGGEV DATA SEQUENCE KKVEEEVKKL EEEIKKL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -0.256 115.444 115.700 0.001 0.000 2.787 2 S HA 0.270 4.739 4.470 -0.002 0.000 0.255 2 S C 0.826 175.425 174.600 -0.002 0.000 1.051 2 S CA -0.659 57.540 58.200 -0.001 0.000 1.124 2 S CB 0.159 63.358 63.200 -0.001 0.000 1.104 2 S HN -0.315 7.996 8.310 0.002 0.000 0.623 3 R N -0.954 119.545 120.500 -0.001 0.000 1.200 3 R HA -0.506 3.835 4.340 0.000 0.000 0.019 3 R C 0.943 177.242 176.300 -0.002 0.000 0.961 3 R CA 2.795 58.894 56.100 -0.002 0.000 1.980 3 R CB -1.954 28.344 30.300 -0.005 0.000 0.141 3 R HN 0.221 8.492 8.270 0.001 0.000 0.730 4 V N 0.061 119.972 119.914 -0.006 0.000 2.255 4 V HA -0.452 3.661 4.120 -0.012 0.000 0.247 4 V C 1.229 177.322 176.094 -0.002 0.000 1.051 4 V CA 4.194 66.488 62.300 -0.009 0.000 1.018 4 V CB -0.450 31.364 31.823 -0.014 0.000 0.641 4 V HN 0.434 8.579 8.190 -0.007 0.040 0.445 5 K N 0.408 120.809 120.400 0.001 0.000 1.988 5 K HA -0.357 3.967 4.320 0.007 0.000 0.221 5 K C 1.709 178.316 176.600 0.011 0.000 1.053 5 K CA 3.636 59.927 56.287 0.006 0.000 0.959 5 K CB -0.637 31.866 32.500 0.005 0.000 0.728 5 K HN -0.306 7.943 8.250 -0.001 0.000 0.447 6 A N -5.051 117.775 122.820 0.009 0.000 2.093 6 A HA -0.177 4.151 4.320 0.014 0.000 0.222 6 A C 2.158 179.753 177.584 0.018 0.000 1.162 6 A CA 2.603 54.648 52.037 0.013 0.000 0.655 6 A CB -0.888 18.118 19.000 0.010 0.000 0.805 6 A HN 0.328 8.482 8.150 0.007 0.000 0.461 7 L N -1.466 119.766 121.223 0.015 0.000 2.062 7 L HA -0.183 4.173 4.340 0.026 0.000 0.202 7 L C 2.137 179.027 176.870 0.035 0.000 1.079 7 L CA 2.097 56.950 54.840 0.021 0.000 0.755 7 L CB -0.949 41.114 42.059 0.006 0.000 0.913 7 L HN -0.170 7.943 8.230 0.009 0.123 0.445 8 E N 0.025 120.240 120.200 0.025 0.000 2.197 8 E HA -0.545 3.831 4.350 0.044 0.000 0.205 8 E C 2.373 179.009 176.600 0.060 0.000 1.029 8 E CA 3.607 60.031 56.400 0.040 0.000 0.828 8 E CB -0.268 29.447 29.700 0.025 0.000 0.737 8 E HN 0.738 8.983 8.360 0.012 0.122 0.464 9 E N -1.551 118.675 120.200 0.045 0.000 2.065 9 E HA -0.410 3.964 4.350 0.041 0.000 0.201 9 E C 2.598 179.232 176.600 0.057 0.000 1.016 9 E CA 3.044 59.470 56.400 0.043 0.000 0.818 9 E CB -0.223 29.495 29.700 0.030 0.000 0.749 9 E HN -0.292 8.077 8.360 0.034 0.011 0.453 10 K N -1.127 119.313 120.400 0.066 0.000 1.995 10 K HA -0.213 4.143 4.320 0.061 0.000 0.207 10 K C 2.276 178.960 176.600 0.140 0.000 1.041 10 K CA 2.675 59.010 56.287 0.080 0.000 0.942 10 K CB -0.261 32.281 32.500 0.070 0.000 0.731 10 K HN 0.110 8.303 8.250 0.058 0.092 0.439 11 V N 0.341 120.370 119.914 0.191 0.000 2.250 11 V HA -0.622 3.849 4.120 0.586 0.000 0.253 11 V C 1.809 178.166 176.094 0.439 0.000 1.065 11 V CA 3.996 66.533 62.300 0.396 0.000 1.039 11 V CB -0.851 31.088 31.823 0.193 0.000 0.647 11 V HN -0.391 7.880 8.190 0.135 0.000 0.446 12 K N -0.028 120.517 120.400 0.241 0.000 2.020 12 K HA -0.457 4.012 4.320 0.247 0.000 0.212 12 K C 1.851 178.515 176.600 0.107 0.000 1.050 12 K CA 3.690 60.086 56.287 0.182 0.000 0.929 12 K CB -0.494 32.069 32.500 0.105 0.000 0.714 12 K HN 0.708 8.927 8.250 0.167 0.131 0.443 13 A N -1.775 121.087 122.820 0.070 0.000 1.908 13 A HA -0.287 4.035 4.320 0.004 0.000 0.218 13 A C 2.158 179.714 177.584 -0.047 0.000 1.181 13 A CA 2.890 54.935 52.037 0.014 0.000 0.627 13 A CB -0.898 18.112 19.000 0.017 0.000 0.818 13 A HN -0.774 7.353 8.150 0.083 0.073 0.445 14 L N -1.201 119.997 121.223 -0.041 0.000 1.971 14 L HA -0.546 3.689 4.340 -0.176 0.000 0.215 14 L C 2.088 178.646 176.870 -0.520 0.000 1.072 14 L CA 3.289 57.994 54.840 -0.224 0.000 0.758 14 L CB -0.916 41.082 42.059 -0.101 0.000 0.889 14 L HN 0.645 8.715 8.230 0.068 0.201 0.433 15 E N -1.080 118.716 120.200 -0.673 0.000 2.108 15 E HA -0.517 3.107 4.350 -1.210 0.000 0.203 15 E C 2.673 179.086 176.600 -0.311 0.000 1.022 15 E CA 3.500 59.529 56.400 -0.618 0.000 0.823 15 E CB -0.528 29.175 29.700 0.006 0.000 0.744 15 E HN 0.226 8.371 8.360 -0.359 0.000 0.456 16 E N -0.972 119.126 120.200 -0.170 0.000 2.028 16 E HA -0.263 4.032 4.350 -0.092 0.000 0.191 16 E C 2.331 178.851 176.600 -0.133 0.000 0.988 16 E CA 2.775 59.109 56.400 -0.110 0.000 0.799 16 E CB 0.080 29.747 29.700 -0.056 0.000 0.755 16 E HN -0.712 7.499 8.360 -0.122 0.076 0.447 17 K N 0.275 120.589 120.400 -0.143 0.000 1.978 17 K HA -0.301 3.963 4.320 -0.093 0.000 0.214 17 K C 2.447 178.948 176.600 -0.165 0.000 1.049 17 K CA 3.277 59.487 56.287 -0.128 0.000 0.939 17 K CB -0.145 32.289 32.500 -0.109 0.000 0.721 17 K HN 0.397 8.446 8.250 -0.140 0.118 0.441 18 V N -2.384 117.374 119.914 -0.259 0.000 2.527 18 V HA -0.429 3.562 4.120 -0.214 0.000 0.255 18 V C 0.673 176.639 176.094 -0.213 0.000 1.081 18 V CA 3.791 65.919 62.300 -0.287 0.000 1.092 18 V CB -0.499 31.012 31.823 -0.521 0.000 0.673 18 V HN 0.570 8.437 8.190 -0.329 0.126 0.470 19 K N -2.940 117.345 120.400 -0.192 0.000 2.128 19 K HA -0.194 4.056 4.320 -0.118 0.000 0.202 19 K C 1.151 177.698 176.600 -0.087 0.000 1.050 19 K CA 1.573 57.785 56.287 -0.125 0.000 0.966 19 K CB 0.590 33.025 32.500 -0.107 0.000 0.759 19 K HN -0.634 7.316 8.250 -0.211 0.174 0.454 20 A N -1.441 121.328 122.820 -0.086 0.000 2.024 20 A HA -0.183 4.107 4.320 -0.050 0.000 0.220 20 A C 1.145 178.695 177.584 -0.056 0.000 1.164 20 A CA 1.456 53.456 52.037 -0.061 0.000 0.643 20 A CB 0.219 19.185 19.000 -0.057 0.000 0.806 20 A HN -0.093 7.787 8.150 -0.101 0.209 0.451 21 L N -1.595 119.586 121.223 -0.069 0.000 2.562 21 L HA -0.173 4.138 4.340 -0.048 0.000 0.271 21 L C 1.599 178.441 176.870 -0.047 0.000 1.167 21 L CA -0.020 54.786 54.840 -0.058 0.000 0.917 21 L CB -0.758 41.260 42.059 -0.069 0.000 1.187 21 L HN -0.356 7.694 8.230 -0.089 0.127 0.482 22 G N 1.363 110.142 108.800 -0.035 0.000 2.626 22 G HA2 -0.357 3.587 3.960 -0.027 0.000 0.224 22 G HA3 -0.357 3.589 3.960 -0.023 0.000 0.224 22 G C 0.040 174.923 174.900 -0.028 0.000 1.095 22 G CA 1.114 46.198 45.100 -0.028 0.000 0.738 22 G HN 0.446 8.716 8.290 -0.033 0.000 0.600 23 G N -2.194 106.587 108.800 -0.031 0.000 2.806 23 G HA2 -0.211 3.730 3.960 -0.031 0.000 0.236 23 G HA3 -0.211 3.730 3.960 -0.031 0.000 0.236 23 G C -0.663 174.226 174.900 -0.019 0.000 1.387 23 G CA -0.879 44.203 45.100 -0.029 0.000 0.884 23 G HN -0.621 7.614 8.290 -0.035 0.034 0.560 24 G N -2.632 106.159 108.800 -0.015 0.000 2.157 24 G HA2 0.362 4.316 3.960 -0.008 0.000 0.118 24 G HA3 0.362 4.315 3.960 -0.010 0.000 0.118 24 G C 0.260 175.156 174.900 -0.008 0.000 1.032 24 G CA 1.126 46.220 45.100 -0.010 0.000 0.697 24 G HN 2.325 10.605 8.290 -0.016 0.000 0.495 25 G N -1.889 106.907 108.800 -0.008 0.000 2.905 25 G HA2 0.011 3.969 3.960 -0.002 0.000 0.210 25 G HA3 0.011 3.969 3.960 -0.003 0.000 0.210 25 G C -0.478 174.418 174.900 -0.006 0.000 0.991 25 G CA 0.402 45.499 45.100 -0.005 0.000 1.210 25 G HN 0.117 8.401 8.290 -0.010 0.000 0.602 26 R N -1.188 119.307 120.500 -0.008 0.000 1.621 26 R HA 0.032 4.369 4.340 -0.005 0.000 0.034 26 R C -0.200 176.092 176.300 -0.014 0.000 0.812 26 R CA 0.659 56.753 56.100 -0.010 0.000 3.357 26 R CB 0.499 30.791 30.300 -0.014 0.000 0.828 26 R HN -0.259 8.006 8.270 -0.008 0.000 0.567 27 I N -3.036 117.521 120.570 -0.022 0.000 2.867 27 I HA 0.156 4.304 4.170 -0.037 0.000 0.265 27 I C 0.884 176.992 176.117 -0.014 0.000 1.162 27 I CA 1.704 62.984 61.300 -0.035 0.000 1.471 27 I CB -0.285 37.678 38.000 -0.062 0.000 1.123 27 I HN -0.317 7.881 8.210 -0.022 0.000 0.440 28 E N 1.936 122.134 120.200 -0.002 0.000 2.068 28 E HA -0.444 3.918 4.350 0.020 0.000 0.207 28 E C 1.788 178.408 176.600 0.033 0.000 1.032 28 E CA 3.887 60.296 56.400 0.016 0.000 0.839 28 E CB -0.711 28.997 29.700 0.014 0.000 0.758 28 E HN 0.279 8.635 8.360 -0.006 0.000 0.457 29 E N -2.703 117.512 120.200 0.026 0.000 2.007 29 E HA -0.335 4.037 4.350 0.036 0.000 0.203 29 E C 2.202 178.834 176.600 0.054 0.000 1.020 29 E CA 3.059 59.480 56.400 0.034 0.000 0.845 29 E CB -0.463 29.251 29.700 0.023 0.000 0.779 29 E HN 0.051 8.421 8.360 0.016 0.000 0.466 30 L N -3.617 117.632 121.223 0.044 0.000 2.051 30 L HA -0.386 3.999 4.340 0.076 0.000 0.214 30 L C 2.087 179.033 176.870 0.128 0.000 1.076 30 L CA 3.165 58.044 54.840 0.066 0.000 0.758 30 L CB -1.181 40.894 42.059 0.027 0.000 0.890 30 L HN -0.218 8.027 8.230 0.025 0.000 0.433 31 K N -1.233 119.222 120.400 0.091 0.000 2.063 31 K HA -0.416 3.998 4.320 0.157 0.000 0.208 31 K C 2.379 179.152 176.600 0.289 0.000 1.048 31 K CA 3.549 59.937 56.287 0.169 0.000 0.928 31 K CB -0.411 32.127 32.500 0.064 0.000 0.713 31 K HN 0.830 8.901 8.250 0.041 0.204 0.442 32 K N -0.922 119.573 120.400 0.158 0.000 1.978 32 K HA -0.329 4.060 4.320 0.115 0.000 0.214 32 K C 2.482 179.150 176.600 0.112 0.000 1.049 32 K CA 3.192 59.549 56.287 0.117 0.000 0.939 32 K CB -0.313 32.228 32.500 0.069 0.000 0.721 32 K HN 0.077 8.175 8.250 0.110 0.219 0.441 33 K N -1.877 118.589 120.400 0.110 0.000 2.103 33 K HA -0.280 4.069 4.320 0.048 0.000 0.207 33 K C 2.220 178.887 176.600 0.112 0.000 1.048 33 K CA 3.048 59.388 56.287 0.087 0.000 0.930 33 K CB -0.369 32.179 32.500 0.079 0.000 0.716 33 K HN -0.444 7.869 8.250 0.105 0.000 0.444 34 W N -1.375 119.925 121.300 -0.000 0.000 2.374 34 W HA -0.322 4.338 4.660 -0.000 0.000 0.288 34 W C 0.946 177.465 176.519 -0.000 0.000 1.218 34 W CA 3.188 60.533 57.345 -0.000 0.000 1.245 34 W CB -0.285 29.175 29.460 -0.000 0.000 1.126 34 W HN 0.782 8.967 8.180 0.343 0.201 0.545 35 E N -0.790 119.337 120.200 -0.122 0.000 2.158 35 E HA -0.243 3.787 4.350 -0.533 0.000 0.191 35 E C 2.231 178.715 176.600 -0.193 0.000 0.982 35 E CA 3.195 59.451 56.400 -0.240 0.000 0.823 35 E CB 0.228 29.918 29.700 -0.017 0.000 0.766 35 E HN -0.222 8.064 8.360 0.134 0.154 0.468 36 E N -1.890 118.250 120.200 -0.101 0.000 2.385 36 E HA -0.172 4.129 4.350 -0.082 0.000 0.194 36 E C 1.807 178.349 176.600 -0.097 0.000 1.013 36 E CA 1.735 58.089 56.400 -0.077 0.000 0.866 36 E CB 0.144 29.826 29.700 -0.030 0.000 0.832 36 E HN -0.308 7.908 8.360 -0.043 0.118 0.500 37 L N -0.182 120.966 121.223 -0.124 0.000 2.071 37 L HA -0.007 4.289 4.340 -0.073 0.000 0.201 37 L C 1.662 178.419 176.870 -0.189 0.000 1.076 37 L CA 2.592 57.363 54.840 -0.115 0.000 0.755 37 L CB 0.165 42.192 42.059 -0.053 0.000 0.915 37 L HN 0.184 8.097 8.230 -0.136 0.235 0.445 38 K N -0.559 119.626 120.400 -0.358 0.000 2.160 38 K HA -0.432 3.696 4.320 -0.320 0.000 0.206 38 K C 1.901 178.352 176.600 -0.249 0.000 1.047 38 K CA 3.253 59.298 56.287 -0.403 0.000 0.930 38 K CB -0.343 31.705 32.500 -0.753 0.000 0.720 38 K HN -0.111 7.841 8.250 -0.497 0.000 0.450 39 K N -2.301 117.971 120.400 -0.212 0.000 2.211 39 K HA -0.251 3.989 4.320 -0.133 0.000 0.203 39 K C 2.234 178.774 176.600 -0.099 0.000 1.050 39 K CA 2.902 59.106 56.287 -0.137 0.000 0.945 39 K CB -0.176 32.257 32.500 -0.112 0.000 0.732 39 K HN -0.616 7.476 8.250 -0.234 0.018 0.451 40 K N -0.619 119.723 120.400 -0.097 0.000 2.098 40 K HA -0.171 4.116 4.320 -0.055 0.000 0.203 40 K C 2.445 179.007 176.600 -0.063 0.000 1.051 40 K CA 2.201 58.448 56.287 -0.067 0.000 0.957 40 K CB 0.130 32.597 32.500 -0.054 0.000 0.738 40 K HN -0.002 7.997 8.250 -0.117 0.181 0.447 41 I N -1.248 119.275 120.570 -0.079 0.000 2.567 41 I HA -0.333 3.808 4.170 -0.047 0.000 0.257 41 I C 1.153 177.233 176.117 -0.061 0.000 1.184 41 I CA 3.028 64.289 61.300 -0.065 0.000 1.451 41 I CB -0.595 37.360 38.000 -0.076 0.000 1.089 41 I HN -0.137 7.944 8.210 -0.104 0.067 0.441 42 E N -1.338 118.818 120.200 -0.073 0.000 2.033 42 E HA -0.172 4.145 4.350 -0.055 0.000 0.189 42 E C 0.731 177.304 176.600 -0.044 0.000 0.979 42 E CA 2.021 58.384 56.400 -0.061 0.000 0.802 42 E CB 0.528 30.185 29.700 -0.071 0.000 0.763 42 E HN -0.500 7.659 8.360 -0.090 0.147 0.449 43 E N -2.889 117.285 120.200 -0.044 0.000 2.482 43 E HA -0.089 4.243 4.350 -0.029 0.000 0.196 43 E C 0.585 177.169 176.600 -0.028 0.000 1.047 43 E CA -0.024 56.357 56.400 -0.033 0.000 0.869 43 E CB 0.586 30.266 29.700 -0.032 0.000 0.836 43 E HN -0.763 7.566 8.360 -0.052 0.000 0.520 44 L N 0.280 121.485 121.223 -0.031 0.000 2.810 44 L HA -0.280 4.046 4.340 -0.023 0.000 0.279 44 L C -0.624 176.234 176.870 -0.019 0.000 1.144 44 L CA 0.639 55.464 54.840 -0.025 0.000 0.998 44 L CB -0.226 41.817 42.059 -0.026 0.000 1.342 44 L HN -0.489 7.553 8.230 -0.038 0.166 0.473 45 G N 1.829 110.620 108.800 -0.016 0.000 2.358 45 G HA2 -0.054 3.899 3.960 -0.011 0.000 0.301 45 G HA3 -0.054 3.898 3.960 -0.013 0.000 0.301 45 G C -0.971 173.922 174.900 -0.011 0.000 1.539 45 G CA -0.753 44.339 45.100 -0.013 0.000 0.893 45 G HN -0.244 8.036 8.290 -0.016 0.000 0.636 46 G N -1.382 107.413 108.800 -0.009 0.000 2.386 46 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.295 46 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.295 46 G C -0.311 174.584 174.900 -0.008 0.000 0.979 46 G CA 0.366 45.461 45.100 -0.008 0.000 1.193 46 G HN 0.125 8.410 8.290 -0.008 0.000 0.508 47 G N -0.882 107.913 108.800 -0.008 0.000 4.178 47 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.188 47 G HA3 -0.157 3.798 3.960 -0.009 0.000 0.188 47 G C 0.230 175.126 174.900 -0.006 0.000 0.968 47 G CA 0.170 45.265 45.100 -0.007 0.000 0.965 47 G HN -0.157 8.128 8.290 -0.007 0.000 0.396 48 G N 0.869 109.665 108.800 -0.007 0.000 2.225 48 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.267 48 G HA3 -0.256 3.702 3.960 -0.005 0.000 0.267 48 G C 0.255 175.152 174.900 -0.005 0.000 1.024 48 G CA 0.317 45.414 45.100 -0.006 0.000 0.784 48 G HN -0.095 8.190 8.290 -0.008 0.000 0.507 49 E N -1.458 118.738 120.200 -0.007 0.000 2.335 49 E HA 0.033 4.380 4.350 -0.005 0.000 0.191 49 E C 0.514 177.110 176.600 -0.007 0.000 1.077 49 E CA -0.556 55.840 56.400 -0.006 0.000 1.010 49 E CB -0.240 29.456 29.700 -0.007 0.000 1.141 49 E HN 0.038 8.367 8.360 -0.008 0.025 0.452 50 V N 1.300 121.210 119.914 -0.007 0.000 2.453 50 V HA -0.495 3.619 4.120 -0.010 0.000 0.252 50 V C 1.285 177.377 176.094 -0.003 0.000 1.068 50 V CA 3.290 65.586 62.300 -0.006 0.000 1.070 50 V CB -0.950 30.870 31.823 -0.005 0.000 0.664 50 V HN 0.107 8.189 8.190 -0.006 0.104 0.461 51 K N -1.366 119.033 120.400 -0.001 0.000 2.207 51 K HA -0.466 3.855 4.320 0.003 0.000 0.208 51 K C 2.319 178.920 176.600 0.002 0.000 1.046 51 K CA 3.430 59.718 56.287 0.001 0.000 0.929 51 K CB -0.578 31.922 32.500 0.001 0.000 0.720 51 K HN 0.086 8.322 8.250 -0.002 0.013 0.463 52 K N -1.846 118.554 120.400 -0.001 0.000 1.991 52 K HA -0.235 4.086 4.320 0.002 0.000 0.207 52 K C 1.846 178.446 176.600 -0.000 0.000 1.045 52 K CA 2.708 58.994 56.287 -0.001 0.000 0.937 52 K CB -0.181 32.316 32.500 -0.005 0.000 0.720 52 K HN -0.254 7.850 8.250 -0.003 0.145 0.438 53 V N 0.212 120.123 119.914 -0.006 0.000 2.218 53 V HA -0.740 3.373 4.120 -0.013 0.000 0.251 53 V C 1.569 177.667 176.094 0.006 0.000 1.057 53 V CA 4.809 67.104 62.300 -0.007 0.000 1.022 53 V CB -0.192 31.621 31.823 -0.016 0.000 0.645 53 V HN -0.334 7.804 8.190 -0.009 0.047 0.451 54 E N -1.981 118.224 120.200 0.008 0.000 2.045 54 E HA -0.520 3.843 4.350 0.021 0.000 0.212 54 E C 2.332 178.945 176.600 0.021 0.000 1.039 54 E CA 3.306 59.716 56.400 0.016 0.000 0.860 54 E CB -0.687 29.020 29.700 0.013 0.000 0.776 54 E HN -0.434 7.928 8.360 0.004 0.000 0.467 55 E N -2.727 117.482 120.200 0.016 0.000 2.253 55 E HA -0.429 3.931 4.350 0.018 0.000 0.202 55 E C 2.394 179.008 176.600 0.023 0.000 1.014 55 E CA 3.032 59.442 56.400 0.017 0.000 0.823 55 E CB -0.339 29.368 29.700 0.012 0.000 0.736 55 E HN -0.533 7.834 8.360 0.011 0.000 0.478 56 E N -1.084 119.131 120.200 0.024 0.000 2.076 56 E HA -0.155 4.214 4.350 0.033 0.000 0.190 56 E C 2.516 179.151 176.600 0.057 0.000 0.979 56 E CA 2.483 58.904 56.400 0.034 0.000 0.807 56 E CB -0.272 29.441 29.700 0.021 0.000 0.761 56 E HN -0.030 8.170 8.360 0.018 0.170 0.454 57 V N -0.833 119.116 119.914 0.059 0.000 2.970 57 V HA -0.454 3.743 4.120 0.130 0.000 0.260 57 V C 1.591 177.727 176.094 0.071 0.000 1.100 57 V CA 3.814 66.167 62.300 0.088 0.000 1.122 57 V CB -0.598 31.275 31.823 0.082 0.000 0.721 57 V HN 0.289 8.306 8.190 0.042 0.199 0.483 58 K N 0.858 121.287 120.400 0.048 0.000 1.991 58 K HA -0.381 3.960 4.320 0.035 0.000 0.207 58 K C 1.619 178.240 176.600 0.035 0.000 1.045 58 K CA 4.054 60.363 56.287 0.036 0.000 0.937 58 K CB -0.243 32.273 32.500 0.026 0.000 0.720 58 K HN 0.326 8.449 8.250 0.042 0.152 0.438 59 K N -1.189 119.233 120.400 0.037 0.000 2.189 59 K HA -0.338 3.998 4.320 0.025 0.000 0.207 59 K C 2.062 178.684 176.600 0.036 0.000 1.046 59 K CA 3.164 59.471 56.287 0.034 0.000 0.928 59 K CB -0.302 32.220 32.500 0.036 0.000 0.720 59 K HN -0.708 7.564 8.250 0.037 0.000 0.458 60 L N -1.303 119.951 121.223 0.051 0.000 2.004 60 L HA -0.355 4.007 4.340 0.037 0.000 0.205 60 L C 1.625 178.508 176.870 0.021 0.000 1.089 60 L CA 3.395 58.262 54.840 0.046 0.000 0.756 60 L CB -0.028 42.082 42.059 0.086 0.000 0.900 60 L HN -0.706 7.427 8.230 0.063 0.135 0.440 61 E N -1.281 118.935 120.200 0.027 0.000 2.149 61 E HA -0.568 3.785 4.350 0.004 0.000 0.215 61 E C 2.676 179.280 176.600 0.006 0.000 1.055 61 E CA 3.707 60.115 56.400 0.014 0.000 0.870 61 E CB -0.515 29.197 29.700 0.020 0.000 0.764 61 E HN -0.515 7.871 8.360 0.043 0.000 0.463 62 E N -1.026 119.180 120.200 0.011 0.000 2.005 62 E HA -0.369 3.984 4.350 0.005 0.000 0.198 62 E C 2.371 178.972 176.600 0.002 0.000 1.010 62 E CA 3.128 59.532 56.400 0.007 0.000 0.825 62 E CB -0.120 29.586 29.700 0.010 0.000 0.769 62 E HN 0.033 8.413 8.360 0.017 -0.009 0.456 63 E N -0.481 119.721 120.200 0.004 0.000 2.049 63 E HA -0.341 4.009 4.350 -0.000 0.000 0.198 63 E C 2.685 179.279 176.600 -0.010 0.000 1.007 63 E CA 3.212 59.611 56.400 -0.000 0.000 0.809 63 E CB -0.169 29.533 29.700 0.004 0.000 0.749 63 E HN -0.725 7.641 8.360 0.010 0.000 0.450 64 I N -0.916 119.645 120.570 -0.015 0.000 2.194 64 I HA -0.464 3.684 4.170 -0.036 0.000 0.246 64 I C 2.277 178.380 176.117 -0.023 0.000 1.093 64 I CA 3.601 64.884 61.300 -0.029 0.000 1.355 64 I CB -0.324 37.651 38.000 -0.042 0.000 1.046 64 I HN 0.651 8.726 8.210 -0.009 0.129 0.413 65 K N -2.096 118.295 120.400 -0.015 0.000 2.283 65 K HA -0.198 4.114 4.320 -0.015 0.000 0.202 65 K C 1.020 177.614 176.600 -0.011 0.000 1.048 65 K CA 2.366 58.646 56.287 -0.012 0.000 0.948 65 K CB 0.133 32.629 32.500 -0.006 0.000 0.742 65 K HN 0.227 8.255 8.250 -0.010 0.216 0.458 66 K N -2.193 118.201 120.400 -0.010 0.000 2.242 66 K HA -0.070 4.246 4.320 -0.008 0.000 0.200 66 K C 0.619 177.212 176.600 -0.012 0.000 1.050 66 K CA 0.488 56.770 56.287 -0.009 0.000 0.981 66 K CB 1.095 33.591 32.500 -0.005 0.000 0.795 66 K HN -0.401 7.653 8.250 -0.010 0.190 0.477 67 L N 0.000 121.213 121.223 -0.016 0.000 2.949 67 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 67 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 67 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 67 L HN 0.000 8.003 8.230 -0.017 0.216 0.502