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 1ry3_1_A DATA FIRST_RESID -18 DATA SEQUENCE MNSVKELNVK EMKQLHGGXV NYGNGVScSK TKcSVNWGQA FQERYTAGIN DATA SEQUENCE SFVSGVASGA GSIGR 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 -18 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 -18 M C 0.000 176.297 176.300 -0.005 0.000 1.140 -18 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 -18 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 -17 N N 4.304 123.001 118.700 -0.005 0.000 3.091 -17 N HA 0.136 4.873 4.740 -0.005 0.000 0.301 -17 N C -1.258 174.249 175.510 -0.005 0.000 1.325 -17 N CA -0.066 52.981 53.050 -0.005 0.000 1.143 -17 N CB -1.085 37.400 38.487 -0.004 0.000 1.450 -17 N HN 0.237 8.614 8.380 -0.005 0.000 0.542 -16 S N -0.074 115.623 115.700 -0.006 0.000 2.610 -16 S HA 0.072 4.538 4.470 -0.006 0.000 0.273 -16 S C 0.844 175.440 174.600 -0.007 0.000 1.274 -16 S CA -0.864 57.332 58.200 -0.007 0.000 1.023 -16 S CB 1.081 64.277 63.200 -0.007 0.000 0.962 -16 S HN -0.584 7.636 8.310 -0.006 0.086 0.523 -15 V N 3.954 123.864 119.914 -0.007 0.000 3.307 -15 V HA -0.077 4.039 4.120 -0.008 0.000 0.253 -15 V C 0.786 176.874 176.094 -0.009 0.000 1.149 -15 V CA 1.496 63.791 62.300 -0.008 0.000 1.112 -15 V CB 0.057 31.875 31.823 -0.008 0.000 0.777 -15 V HN 0.525 8.711 8.190 -0.007 0.000 0.464 -14 K N 0.085 120.479 120.400 -0.009 0.000 2.186 -14 K HA -0.195 4.119 4.320 -0.010 0.000 0.202 -14 K C 1.642 178.236 176.600 -0.010 0.000 1.052 -14 K CA 3.013 59.294 56.287 -0.010 0.000 0.965 -14 K CB 0.212 32.707 32.500 -0.009 0.000 0.746 -14 K HN -0.323 7.922 8.250 -0.008 0.000 0.457 -13 E N -0.951 119.243 120.200 -0.010 0.000 2.076 -13 E HA -0.168 4.175 4.350 -0.012 0.000 0.190 -13 E C 1.647 178.241 176.600 -0.010 0.000 0.979 -13 E CA 2.787 59.180 56.400 -0.011 0.000 0.807 -13 E CB -0.517 29.177 29.700 -0.010 0.000 0.761 -13 E HN 0.124 8.479 8.360 -0.009 0.000 0.454 -12 L N -1.890 119.328 121.223 -0.009 0.000 2.291 -12 L HA -0.143 4.193 4.340 -0.008 0.000 0.214 -12 L C 1.839 178.704 176.870 -0.009 0.000 1.120 -12 L CA 1.994 56.829 54.840 -0.008 0.000 0.799 -12 L CB -0.933 41.121 42.059 -0.008 0.000 0.925 -12 L HN -0.627 7.598 8.230 -0.009 0.000 0.446 -11 N N -0.469 118.225 118.700 -0.011 0.000 2.188 -11 N HA -0.283 4.449 4.740 -0.014 0.000 0.184 -11 N C 2.009 177.512 175.510 -0.012 0.000 1.018 -11 N CA 3.818 56.861 53.050 -0.012 0.000 0.858 -11 N CB 0.045 38.525 38.487 -0.013 0.000 0.989 -11 N HN -0.514 7.720 8.380 -0.010 0.140 0.426 -10 V N 0.044 119.951 119.914 -0.011 0.000 2.323 -10 V HA -0.455 3.660 4.120 -0.008 0.000 0.244 -10 V C 1.535 177.626 176.094 -0.006 0.000 1.041 -10 V CA 4.163 66.457 62.300 -0.009 0.000 1.025 -10 V CB 0.049 31.866 31.823 -0.010 0.000 0.656 -10 V HN -0.735 7.434 8.190 -0.011 0.014 0.451 -9 K N -0.914 119.483 120.400 -0.006 0.000 2.097 -9 K HA -0.405 3.914 4.320 -0.002 0.000 0.206 -9 K C 2.190 178.789 176.600 -0.002 0.000 1.049 -9 K CA 3.702 59.987 56.287 -0.003 0.000 0.933 -9 K CB -0.478 32.020 32.500 -0.004 0.000 0.717 -9 K HN -0.811 7.435 8.250 -0.008 0.000 0.442 -8 E N -0.844 119.352 120.200 -0.006 0.000 2.005 -8 E HA -0.349 3.997 4.350 -0.006 0.000 0.198 -8 E C 2.214 178.808 176.600 -0.010 0.000 1.010 -8 E CA 3.096 59.491 56.400 -0.009 0.000 0.825 -8 E CB 0.146 29.838 29.700 -0.014 0.000 0.769 -8 E HN -0.424 7.921 8.360 -0.008 0.010 0.456 -7 M N -3.765 115.824 119.600 -0.018 0.000 2.195 -7 M HA -0.369 4.080 4.480 -0.051 0.000 0.260 -7 M C 2.008 178.311 176.300 0.005 0.000 1.066 -7 M CA 3.207 58.491 55.300 -0.027 0.000 1.089 -7 M CB -0.366 32.216 32.600 -0.031 0.000 1.377 -7 M HN -0.617 7.662 8.290 -0.018 0.000 0.411 -6 K N 0.067 120.475 120.400 0.014 0.000 1.977 -6 K HA -0.396 3.950 4.320 0.042 0.000 0.218 -6 K C 2.699 179.324 176.600 0.041 0.000 1.051 -6 K CA 2.857 59.162 56.287 0.030 0.000 0.953 -6 K CB -0.089 32.422 32.500 0.017 0.000 0.727 -6 K HN -0.370 7.766 8.250 0.005 0.117 0.445 -5 Q N -4.528 115.289 119.800 0.028 0.000 2.282 -5 Q HA -0.019 4.345 4.340 0.040 0.000 0.205 -5 Q C 1.145 177.164 176.000 0.032 0.000 0.915 -5 Q CA 0.242 56.064 55.803 0.031 0.000 0.949 -5 Q CB -0.796 27.954 28.738 0.020 0.000 1.035 -5 Q HN -0.507 7.774 8.270 0.017 0.000 0.484 -4 L N -0.732 120.509 121.223 0.029 0.000 2.130 -4 L HA -0.159 4.185 4.340 0.007 0.000 0.200 -4 L C 1.182 178.081 176.870 0.049 0.000 1.075 -4 L CA 1.440 56.285 54.840 0.009 0.000 0.768 -4 L CB 0.384 42.418 42.059 -0.042 0.000 0.933 -4 L HN -0.567 7.441 8.230 0.030 0.241 0.451 -3 H N -2.736 116.337 119.070 0.005 0.000 2.489 -3 H HA -0.239 4.321 4.556 0.006 0.000 0.293 -3 H C 0.571 175.905 175.328 0.009 0.000 1.066 -3 H CA 1.478 57.531 56.048 0.007 0.000 1.305 -3 H CB 0.920 30.686 29.762 0.007 0.000 1.386 -3 H HN -0.736 7.611 8.280 0.112 0.000 0.551 -2 G N -2.828 106.054 108.800 0.136 0.000 2.358 -2 G HA2 -0.150 3.846 3.960 0.061 0.000 0.198 -2 G HA3 -0.150 3.851 3.960 0.069 0.000 0.198 -2 G C -2.159 172.775 174.900 0.056 0.000 1.220 -2 G CA -0.536 44.610 45.100 0.076 0.000 1.187 -2 G HN -0.483 7.833 8.290 0.124 0.049 0.544 2 N N 2.384 121.129 118.700 0.076 0.000 2.725 2 N HA 0.106 4.925 4.740 0.131 0.000 0.248 2 N C -1.105 174.527 175.510 0.204 0.000 1.402 2 N CA 0.547 53.668 53.050 0.119 0.000 0.766 2 N CB 0.093 38.629 38.487 0.081 0.000 1.223 2 N HN 0.078 8.496 8.380 0.064 0.000 0.515 3 Y N -1.041 119.270 120.300 0.018 0.000 3.004 3 Y HA -0.267 4.296 4.550 0.022 0.000 0.160 3 Y C 0.052 175.951 175.900 -0.002 0.000 1.739 3 Y CA 0.089 58.196 58.100 0.012 0.000 0.959 3 Y CB -0.015 38.449 38.460 0.006 0.000 1.460 3 Y HN -0.124 8.270 8.280 0.191 0.000 0.385 4 G N 1.884 110.681 108.800 -0.006 0.000 3.741 4 G HA2 0.065 4.036 3.960 0.020 0.000 0.263 4 G HA3 0.065 4.018 3.960 -0.012 0.000 0.263 4 G C -0.644 174.213 174.900 -0.071 0.000 1.175 4 G CA -0.412 44.679 45.100 -0.014 0.000 1.642 4 G HN 0.114 8.383 8.290 -0.036 0.000 0.644 5 N N 0.211 118.848 118.700 -0.104 0.000 2.392 5 N HA -0.011 4.613 4.740 -0.194 0.000 0.177 5 N C 1.170 176.622 175.510 -0.098 0.000 1.066 5 N CA 0.737 53.689 53.050 -0.164 0.000 0.895 5 N CB 0.877 39.209 38.487 -0.258 0.000 0.988 5 N HN -0.549 7.717 8.380 -0.055 0.081 0.457 6 G N 1.867 110.645 108.800 -0.036 0.000 3.943 6 G HA2 0.063 3.998 3.960 -0.041 0.000 0.275 6 G HA3 0.063 4.020 3.960 -0.004 0.000 0.275 6 G C -0.947 173.939 174.900 -0.024 0.000 1.234 6 G CA -0.345 44.740 45.100 -0.025 0.000 1.522 6 G HN 0.134 8.384 8.290 -0.008 0.035 0.636 7 V N 0.382 120.274 119.914 -0.036 0.000 3.083 7 V HA 0.093 4.202 4.120 -0.018 0.000 0.306 7 V C -0.210 175.869 176.094 -0.024 0.000 1.077 7 V CA -0.139 62.145 62.300 -0.026 0.000 1.073 7 V CB 1.190 32.996 31.823 -0.028 0.000 1.081 7 V HN -0.562 7.520 8.190 -0.054 0.075 0.474 8 S N 2.142 117.832 115.700 -0.017 0.000 2.740 8 S HA 0.257 4.716 4.470 -0.018 0.000 0.300 8 S C -1.458 173.135 174.600 -0.012 0.000 1.147 8 S CA -1.177 57.015 58.200 -0.015 0.000 0.871 8 S CB 2.078 65.271 63.200 -0.011 0.000 1.173 8 S HN -0.185 8.117 8.310 -0.014 0.000 0.510 9 c N 1.708 120.302 118.600 -0.010 0.000 2.555 9 c HA 0.141 4.707 4.570 -0.007 0.000 0.385 9 c C 0.032 174.119 174.090 -0.005 0.000 1.296 9 c CA -1.608 54.717 56.329 -0.007 0.000 1.757 9 c CB -1.806 40.700 42.510 -0.007 0.000 2.445 9 c HN 0.157 8.381 8.230 -0.010 0.000 0.571 10 S N 5.780 121.477 115.700 -0.004 0.000 2.599 10 S HA 0.052 4.521 4.470 -0.002 0.000 0.269 10 S C -0.877 173.722 174.600 -0.002 0.000 1.135 10 S CA -0.370 57.829 58.200 -0.003 0.000 1.027 10 S CB 1.520 64.718 63.200 -0.003 0.000 1.129 10 S HN 0.145 8.452 8.310 -0.004 0.000 0.458 11 K N 2.375 122.775 120.400 -0.001 0.000 3.596 11 K HA -0.268 4.053 4.320 0.001 0.000 0.295 11 K C -1.479 175.122 176.600 0.001 0.000 1.230 11 K CA 1.995 58.282 56.287 0.000 0.000 1.029 11 K CB -0.135 32.366 32.500 0.001 0.000 1.303 11 K HN 0.533 8.782 8.250 -0.001 0.000 0.442 12 T N -2.887 111.667 114.554 -0.000 0.000 2.821 12 T HA 0.156 4.507 4.350 0.001 0.000 0.306 12 T C -1.891 172.809 174.700 -0.000 0.000 1.313 12 T CA -1.050 61.051 62.100 0.000 0.000 1.012 12 T CB 2.335 71.203 68.868 0.001 0.000 1.298 12 T HN -0.679 7.410 8.240 -0.001 0.150 0.502 13 K N 2.075 122.476 120.400 0.001 0.000 2.518 13 K HA -0.098 4.222 4.320 -0.001 0.000 0.276 13 K C -0.352 176.247 176.600 -0.002 0.000 0.974 13 K CA 1.122 57.409 56.287 0.000 0.000 0.986 13 K CB -0.127 32.375 32.500 0.003 0.000 0.901 13 K HN 0.236 8.488 8.250 0.002 0.000 0.497 14 c N -0.695 117.902 118.600 -0.005 0.000 2.447 14 c HA 0.353 4.917 4.570 -0.010 0.000 0.402 14 c C -0.729 173.354 174.090 -0.012 0.000 1.356 14 c CA -2.215 54.108 56.329 -0.010 0.000 1.712 14 c CB -2.604 39.898 42.510 -0.013 0.000 2.540 14 c HN 0.303 8.530 8.230 -0.005 0.000 0.593 15 S N 1.087 116.784 115.700 -0.005 0.000 2.548 15 S HA 0.170 4.632 4.470 -0.012 0.000 0.286 15 S C -1.350 173.256 174.600 0.010 0.000 1.098 15 S CA -0.446 57.753 58.200 -0.003 0.000 0.930 15 S CB 2.334 65.535 63.200 0.003 0.000 1.070 15 S HN -0.571 7.663 8.310 -0.001 0.075 0.480 16 V N 1.701 121.625 119.914 0.016 0.000 2.919 16 V HA 0.072 4.227 4.120 0.057 0.000 0.316 16 V C -0.134 176.017 176.094 0.095 0.000 1.077 16 V CA -0.705 61.628 62.300 0.054 0.000 0.977 16 V CB 1.590 33.438 31.823 0.042 0.000 1.039 16 V HN 0.078 8.270 8.190 0.003 0.000 0.441 17 N N 4.182 122.965 118.700 0.139 0.000 3.170 17 N HA 0.111 4.918 4.740 0.111 0.000 0.305 17 N C -0.825 174.825 175.510 0.232 0.000 1.499 17 N CA -0.958 52.177 53.050 0.142 0.000 1.110 17 N CB -0.890 37.656 38.487 0.099 0.000 1.390 17 N HN 0.289 8.755 8.380 0.144 0.000 0.508 18 W N 0.718 122.024 121.300 0.009 0.000 3.204 18 W HA -0.002 4.774 4.660 0.193 0.000 0.249 18 W C -0.365 176.086 176.519 -0.113 0.000 1.322 18 W CA 0.609 57.964 57.345 0.018 0.000 1.593 18 W CB 0.280 29.682 29.460 -0.097 0.000 1.122 18 W HN -0.266 8.049 8.180 0.317 0.055 0.710 19 G N -1.964 106.878 108.800 0.069 0.000 2.797 19 G HA2 -0.044 3.825 3.960 -0.153 0.000 0.211 19 G HA3 -0.044 3.907 3.960 -0.016 0.000 0.211 19 G C -0.221 174.729 174.900 0.083 0.000 1.236 19 G CA 0.741 45.836 45.100 -0.008 0.000 0.833 19 G HN -0.476 7.778 8.290 0.121 0.109 0.624 20 Q N 2.643 122.483 119.800 0.067 0.000 1.956 20 Q HA -0.328 4.039 4.340 0.044 0.000 0.208 20 Q C 2.691 178.734 176.000 0.071 0.000 0.998 20 Q CA 3.029 58.866 55.803 0.058 0.000 0.855 20 Q CB -0.274 28.491 28.738 0.044 0.000 0.928 20 Q HN -0.510 7.957 8.270 0.059 -0.161 0.418 21 A N -1.484 121.383 122.820 0.078 0.000 2.248 21 A HA -0.173 4.169 4.320 0.036 0.000 0.210 21 A C 1.388 178.997 177.584 0.042 0.000 1.174 21 A CA 1.900 53.970 52.037 0.055 0.000 0.750 21 A CB -1.118 17.915 19.000 0.054 0.000 0.780 21 A HN -0.089 8.111 8.150 0.084 0.000 0.478 22 F N -0.620 119.255 119.950 -0.125 0.000 2.163 22 F HA -0.295 4.058 4.527 -0.290 0.000 0.297 22 F C 1.526 177.255 175.800 -0.119 0.000 1.094 22 F CA 3.498 61.369 58.000 -0.215 0.000 1.290 22 F CB 0.401 39.233 39.000 -0.281 0.000 1.017 22 F HN -0.755 7.495 8.300 0.189 0.163 0.483 23 Q N -2.180 117.653 119.800 0.055 0.000 2.311 23 Q HA -0.288 4.029 4.340 -0.038 0.000 0.203 23 Q C 2.299 178.319 176.000 0.033 0.000 0.954 23 Q CA 2.679 58.488 55.803 0.011 0.000 0.885 23 Q CB -0.112 28.632 28.738 0.010 0.000 0.963 23 Q HN -0.192 8.039 8.270 0.105 0.102 0.471 24 E N 0.600 120.808 120.200 0.012 0.000 2.028 24 E HA -0.349 4.011 4.350 0.017 0.000 0.191 24 E C 2.231 178.825 176.600 -0.010 0.000 0.988 24 E CA 3.376 59.780 56.400 0.006 0.000 0.799 24 E CB -0.236 29.465 29.700 0.002 0.000 0.755 24 E HN -0.624 7.652 8.360 0.014 0.093 0.447 25 R N -1.741 118.725 120.500 -0.057 0.000 2.152 25 R HA -0.293 4.003 4.340 -0.073 0.000 0.232 25 R C 2.691 178.956 176.300 -0.059 0.000 1.117 25 R CA 3.122 59.168 56.100 -0.090 0.000 0.981 25 R CB -0.085 30.105 30.300 -0.184 0.000 0.870 25 R HN -0.419 7.800 8.270 -0.085 0.000 0.451 26 Y N -1.003 119.195 120.300 -0.169 0.000 2.242 26 Y HA -0.238 4.237 4.550 -0.125 0.000 0.291 26 Y C 1.567 177.435 175.900 -0.053 0.000 1.137 26 Y CA 3.863 61.890 58.100 -0.121 0.000 1.181 26 Y CB -0.078 38.308 38.460 -0.123 0.000 0.989 26 Y HN -0.578 7.623 8.280 0.071 0.122 0.527 27 T N 1.291 115.896 114.554 0.085 0.000 2.809 27 T HA -0.396 3.988 4.350 0.057 0.000 0.260 27 T C 1.389 176.091 174.700 0.004 0.000 1.039 27 T CA 4.233 66.360 62.100 0.045 0.000 1.141 27 T CB -0.046 68.848 68.868 0.043 0.000 0.869 27 T HN -0.600 7.577 8.240 0.090 0.118 0.437 28 A N 0.255 123.068 122.820 -0.013 0.000 1.972 28 A HA -0.152 4.153 4.320 -0.025 0.000 0.219 28 A C 2.025 179.577 177.584 -0.053 0.000 1.169 28 A CA 2.800 54.817 52.037 -0.032 0.000 0.635 28 A CB -0.780 18.197 19.000 -0.039 0.000 0.810 28 A HN -0.034 8.111 8.150 -0.009 0.000 0.446 29 G N -1.347 107.416 108.800 -0.061 0.000 2.434 29 G HA2 -0.256 3.634 3.960 -0.118 0.000 0.214 29 G HA3 -0.256 3.711 3.960 -0.061 -0.043 0.214 29 G C 1.183 176.127 174.900 0.073 0.000 1.202 29 G CA 1.673 46.740 45.100 -0.055 0.000 0.788 29 G HN -0.160 7.972 8.290 -0.064 0.120 0.539 30 I N 1.625 122.237 120.570 0.070 0.000 2.335 30 I HA -0.598 3.749 4.170 0.296 0.000 0.251 30 I C 1.287 177.469 176.117 0.108 0.000 1.129 30 I CA 3.591 64.968 61.300 0.128 0.000 1.402 30 I CB -0.470 37.530 38.000 -0.001 0.000 1.069 30 I HN -0.678 7.511 8.210 -0.035 0.000 0.424 31 N N -0.186 118.536 118.700 0.036 0.000 2.025 31 N HA -0.447 4.306 4.740 0.022 0.000 0.194 31 N C 1.893 177.404 175.510 0.000 0.000 1.044 31 N CA 3.877 56.935 53.050 0.014 0.000 0.851 31 N CB -0.057 38.425 38.487 -0.007 0.000 1.036 31 N HN -0.333 8.038 8.380 0.016 0.019 0.422 32 S N -0.876 114.791 115.700 -0.054 0.000 2.399 32 S HA -0.282 4.138 4.470 -0.083 0.000 0.231 32 S C 2.231 176.764 174.600 -0.112 0.000 1.022 32 S CA 2.880 61.009 58.200 -0.119 0.000 0.983 32 S CB -0.140 62.929 63.200 -0.218 0.000 0.803 32 S HN -0.790 7.480 8.310 -0.067 0.000 0.480 33 F N 1.226 121.141 119.950 -0.058 0.000 2.134 33 F HA -0.299 4.197 4.527 -0.052 0.000 0.299 33 F C 1.937 177.711 175.800 -0.044 0.000 1.097 33 F CA 3.566 61.532 58.000 -0.057 0.000 1.264 33 F CB -0.263 38.691 39.000 -0.076 0.000 1.001 33 F HN -0.470 7.745 8.300 0.042 0.110 0.479 34 V N -0.383 119.622 119.914 0.152 0.000 2.215 34 V HA -0.600 3.564 4.120 0.073 0.000 0.246 34 V C 2.018 178.142 176.094 0.050 0.000 1.047 34 V CA 3.480 65.826 62.300 0.076 0.000 0.999 34 V CB -1.042 30.808 31.823 0.044 0.000 0.635 34 V HN 0.268 8.460 8.190 0.146 0.086 0.450 35 S N -0.265 115.450 115.700 0.025 0.000 2.368 35 S HA -0.416 4.072 4.470 0.011 -0.012 0.226 35 S C 2.814 177.421 174.600 0.011 0.000 1.044 35 S CA 3.648 61.853 58.200 0.010 0.000 1.062 35 S CB -0.509 62.688 63.200 -0.005 0.000 0.931 35 S HN -0.584 7.738 8.310 0.021 0.000 0.440 36 G N 1.813 110.615 108.800 0.004 0.000 2.656 36 G HA2 -0.365 3.587 3.960 -0.013 0.000 0.223 36 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.223 36 G C 0.660 175.575 174.900 0.025 0.000 1.130 36 G CA 2.212 47.314 45.100 0.003 0.000 0.758 36 G HN -0.297 7.989 8.290 -0.006 0.000 0.608 37 V N 0.956 120.897 119.914 0.046 0.000 2.423 37 V HA -0.266 3.875 4.120 0.034 0.000 0.233 37 V C 1.062 177.170 176.094 0.023 0.000 1.067 37 V CA 2.479 64.803 62.300 0.040 0.000 1.073 37 V CB 0.594 32.448 31.823 0.051 0.000 0.715 37 V HN -0.550 7.569 8.190 0.061 0.108 0.485 38 A N -0.444 122.390 122.820 0.023 0.000 1.865 38 A HA -0.158 4.168 4.320 0.011 0.000 0.216 38 A C 1.441 179.031 177.584 0.010 0.000 1.315 38 A CA 2.564 54.610 52.037 0.014 0.000 0.605 38 A CB -0.549 18.459 19.000 0.013 0.000 0.984 38 A HN 0.251 8.331 8.150 0.032 0.089 0.470 39 S N -2.092 113.614 115.700 0.011 0.000 2.641 39 S HA -0.112 4.360 4.470 0.004 0.000 0.239 39 S C 0.553 175.154 174.600 0.002 0.000 0.972 39 S CA 1.453 59.656 58.200 0.006 0.000 0.954 39 S CB -0.234 62.970 63.200 0.006 0.000 0.767 39 S HN -0.043 8.236 8.310 0.015 0.040 0.539 40 G N -1.156 107.646 108.800 0.002 0.000 2.906 40 G HA2 0.120 4.077 3.960 -0.005 0.000 0.200 40 G HA3 0.120 4.086 3.960 -0.004 -0.009 0.200 40 G C -1.227 173.673 174.900 -0.001 0.000 1.101 40 G CA -0.017 45.082 45.100 -0.002 0.000 0.760 40 G HN -0.417 7.745 8.290 0.007 0.132 0.694 41 A N -0.262 122.559 122.820 0.002 0.000 2.783 41 A HA -0.350 3.973 4.320 0.004 0.000 0.292 41 A C -0.432 177.152 177.584 -0.000 0.000 1.495 41 A CA 0.831 52.870 52.037 0.002 0.000 0.787 41 A CB -2.383 16.618 19.000 0.001 0.000 1.017 41 A HN -0.451 7.703 8.150 0.005 0.000 0.516 42 G N -3.351 105.448 108.800 -0.002 0.000 4.773 42 G HA2 0.045 4.003 3.960 -0.003 0.000 0.269 42 G HA3 0.045 4.001 3.960 -0.007 0.000 0.269 42 G C 0.132 175.030 174.900 -0.005 0.000 0.992 42 G CA 0.390 45.488 45.100 -0.004 0.000 0.775 42 G HN 0.186 8.463 8.290 -0.001 0.012 0.471 43 S N -0.010 115.689 115.700 -0.001 0.000 2.497 43 S HA -0.078 4.389 4.470 -0.005 0.000 0.218 43 S C 0.897 175.498 174.600 0.002 0.000 1.023 43 S CA 0.291 58.491 58.200 -0.000 0.000 0.913 43 S CB 0.503 63.707 63.200 0.007 0.000 0.800 43 S HN -0.280 8.031 8.310 0.002 0.000 0.505 44 I N 1.581 122.152 120.570 0.002 0.000 6.272 44 I HA -0.272 3.900 4.170 0.003 0.000 0.126 44 I C -0.689 175.431 176.117 0.004 0.000 1.619 44 I CA 0.431 61.732 61.300 0.002 0.000 2.452 44 I CB -0.966 37.035 38.000 0.000 0.000 3.064 44 I HN -0.269 7.943 8.210 0.002 0.000 0.279 45 G N 0.953 109.758 108.800 0.007 0.000 3.805 45 G HA2 0.113 4.078 3.960 0.007 0.000 0.290 45 G HA3 0.113 4.081 3.960 0.012 0.000 0.290 45 G C -0.905 174.000 174.900 0.009 0.000 1.077 45 G CA -0.527 44.578 45.100 0.009 0.000 0.852 45 G HN -0.097 8.192 8.290 0.008 0.005 0.531 46 R N 0.000 120.504 120.500 0.006 0.000 0.000 46 R HA 0.000 4.343 4.340 0.004 0.000 0.000 46 R CA 0.000 56.103 56.100 0.005 0.000 0.000 46 R CB 0.000 30.302 30.300 0.004 0.000 0.000 46 R HN 0.000 8.199 8.270 0.005 0.074 0.000