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 1leb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKALTARQQE VFDLIRDHIS QTGMPPTRAE IAQRLGFRSP NAAEEHLKAL DATA SEQUENCE ARKGVIEIVS GASRGIRLLQ EE 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 4.458 4.480 -0.036 0.000 0.000 1 M C 0.000 176.252 176.300 -0.080 0.000 0.000 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.000 1 M CB 0.000 32.580 32.600 -0.034 0.000 0.000 2 K N 4.913 125.258 120.400 -0.091 0.000 2.598 2 K HA 0.204 4.382 4.320 -0.236 0.000 0.226 2 K C -1.167 175.360 176.600 -0.122 0.000 1.156 2 K CA -0.784 55.409 56.287 -0.157 0.000 1.122 2 K CB -1.303 31.108 32.500 -0.148 0.000 1.739 2 K HN 0.358 8.570 8.250 -0.062 0.000 0.472 3 A N 2.060 124.819 122.820 -0.102 0.000 3.015 3 A HA 0.248 4.535 4.320 -0.054 0.000 0.293 3 A C -0.840 176.705 177.584 -0.066 0.000 1.572 3 A CA -0.281 51.716 52.037 -0.067 0.000 1.274 3 A CB -0.771 18.200 19.000 -0.047 0.000 1.156 3 A HN 0.134 8.162 8.150 -0.105 0.058 0.562 4 L N 2.525 123.708 121.223 -0.067 0.000 2.370 4 L HA 0.258 4.578 4.340 -0.033 0.000 0.266 4 L C 0.204 177.065 176.870 -0.014 0.000 1.002 4 L CA -1.261 53.549 54.840 -0.049 0.000 0.818 4 L CB 2.834 44.838 42.059 -0.092 0.000 1.325 4 L HN -0.515 7.620 8.230 -0.074 0.050 0.418 5 T N -0.405 114.158 114.554 0.016 0.000 2.918 5 T HA 0.080 4.439 4.350 0.016 0.000 0.302 5 T C 1.131 175.840 174.700 0.017 0.000 1.045 5 T CA -0.479 61.637 62.100 0.027 0.000 1.114 5 T CB 2.136 71.041 68.868 0.062 0.000 0.965 5 T HN -0.003 8.441 8.240 0.028 -0.187 0.540 6 A N 5.471 128.294 122.820 0.004 0.000 1.948 6 A HA -0.395 3.924 4.320 -0.002 0.000 0.220 6 A C 2.448 180.012 177.584 -0.033 0.000 1.177 6 A CA 3.415 55.447 52.037 -0.009 0.000 0.636 6 A CB -0.357 18.636 19.000 -0.013 0.000 0.815 6 A HN 0.798 8.951 8.150 0.006 0.000 0.449 7 R N -1.834 118.621 120.500 -0.076 0.000 2.066 7 R HA -0.281 3.964 4.340 -0.159 0.000 0.232 7 R C 2.280 178.454 176.300 -0.209 0.000 1.131 7 R CA 2.764 58.741 56.100 -0.204 0.000 0.955 7 R CB -0.510 29.583 30.300 -0.345 0.000 0.851 7 R HN 0.207 8.451 8.270 -0.043 0.000 0.432 8 Q N -0.294 119.457 119.800 -0.082 0.000 2.077 8 Q HA -0.438 3.986 4.340 0.141 0.000 0.206 8 Q C 2.541 178.603 176.000 0.103 0.000 0.989 8 Q CA 3.273 59.131 55.803 0.091 0.000 0.853 8 Q CB -0.441 28.391 28.738 0.156 0.000 0.907 8 Q HN -0.451 7.808 8.270 -0.020 0.000 0.418 9 Q N -0.845 118.994 119.800 0.064 0.000 2.096 9 Q HA -0.320 4.087 4.340 0.113 0.000 0.204 9 Q C 2.553 178.642 176.000 0.148 0.000 0.982 9 Q CA 3.018 58.878 55.803 0.095 0.000 0.850 9 Q CB -0.268 28.491 28.738 0.035 0.000 0.901 9 Q HN 0.224 8.513 8.270 0.032 0.000 0.422 10 E N -0.345 119.905 120.200 0.082 0.000 2.110 10 E HA -0.372 4.027 4.350 0.081 0.000 0.193 10 E C 2.376 179.039 176.600 0.105 0.000 0.988 10 E CA 3.253 59.698 56.400 0.076 0.000 0.804 10 E CB -0.110 29.605 29.700 0.025 0.000 0.745 10 E HN -0.409 7.975 8.360 0.040 0.000 0.458 11 V N 0.035 120.024 119.914 0.125 0.000 2.332 11 V HA -0.430 3.769 4.120 0.132 0.000 0.248 11 V C 1.972 178.157 176.094 0.151 0.000 1.055 11 V CA 3.715 66.102 62.300 0.145 0.000 1.038 11 V CB -0.773 31.148 31.823 0.163 0.000 0.651 11 V HN -0.446 7.802 8.190 0.097 0.000 0.450 12 F N 0.875 120.851 119.950 0.043 0.000 2.091 12 F HA -0.534 4.013 4.527 0.034 0.000 0.299 12 F C 1.582 177.402 175.800 0.033 0.000 1.103 12 F CA 4.152 62.173 58.000 0.035 0.000 1.228 12 F CB 0.025 39.043 39.000 0.030 0.000 0.984 12 F HN 0.236 8.722 8.300 0.310 0.000 0.477 13 D N -0.092 120.359 120.400 0.085 0.000 2.144 13 D HA -0.333 4.257 4.640 -0.082 0.000 0.199 13 D C 2.396 178.677 176.300 -0.031 0.000 0.984 13 D CA 4.608 58.607 54.000 -0.002 0.000 0.834 13 D CB -0.206 40.637 40.800 0.072 0.000 0.955 13 D HN -0.350 8.157 8.370 0.229 0.000 0.465 14 L N -1.103 120.128 121.223 0.013 0.000 2.187 14 L HA -0.398 3.967 4.340 0.041 0.000 0.213 14 L C 2.036 178.913 176.870 0.011 0.000 1.100 14 L CA 3.078 57.938 54.840 0.033 0.000 0.765 14 L CB -0.420 41.683 42.059 0.074 0.000 0.904 14 L HN -0.039 8.219 8.230 0.046 0.000 0.437 15 I N -1.552 118.979 120.570 -0.065 0.000 2.127 15 I HA -0.514 3.624 4.170 -0.054 0.000 0.241 15 I C 2.376 178.428 176.117 -0.109 0.000 1.075 15 I CA 2.479 63.715 61.300 -0.107 0.000 1.334 15 I CB -1.695 36.191 38.000 -0.191 0.000 1.040 15 I HN -0.714 7.419 8.210 -0.086 0.025 0.405 16 R N -0.675 119.721 120.500 -0.174 0.000 2.066 16 R HA -0.357 3.917 4.340 -0.109 0.000 0.232 16 R C 2.510 178.782 176.300 -0.047 0.000 1.131 16 R CA 3.758 59.786 56.100 -0.120 0.000 0.955 16 R CB -0.327 29.881 30.300 -0.154 0.000 0.851 16 R HN -0.766 7.359 8.270 -0.242 0.000 0.432 17 D N -0.722 119.660 120.400 -0.030 0.000 2.117 17 D HA -0.217 4.407 4.640 -0.027 0.000 0.197 17 D C 2.403 178.698 176.300 -0.008 0.000 0.987 17 D CA 3.859 57.849 54.000 -0.017 0.000 0.829 17 D CB -0.101 40.690 40.800 -0.014 0.000 0.961 17 D HN 0.358 8.595 8.370 -0.043 0.107 0.460 18 H N 0.544 119.594 119.070 -0.033 0.000 2.389 18 H HA -0.234 4.311 4.556 -0.018 0.000 0.299 18 H C 2.260 177.571 175.328 -0.028 0.000 1.081 18 H CA 3.455 59.488 56.048 -0.025 0.000 1.345 18 H CB 0.352 30.101 29.762 -0.022 0.000 1.393 18 H HN -0.468 7.881 8.280 0.116 0.000 0.520 19 I N -0.873 119.761 120.570 0.106 0.000 2.127 19 I HA -0.491 3.607 4.170 0.061 0.108 0.241 19 I C 2.128 178.254 176.117 0.015 0.000 1.075 19 I CA 3.237 64.564 61.300 0.044 0.000 1.334 19 I CB -0.933 37.070 38.000 0.005 0.000 1.040 19 I HN -0.636 7.625 8.210 0.086 0.000 0.405 20 S N -0.842 114.855 115.700 -0.005 0.000 2.387 20 S HA -0.207 4.256 4.470 -0.012 0.000 0.226 20 S C 2.134 176.718 174.600 -0.027 0.000 1.026 20 S CA 2.892 61.083 58.200 -0.016 0.000 0.972 20 S CB 0.209 63.397 63.200 -0.020 0.000 0.814 20 S HN -0.177 8.129 8.310 -0.006 0.000 0.477 21 Q N -2.002 117.769 119.800 -0.049 0.000 2.360 21 Q HA 0.013 4.322 4.340 -0.052 0.000 0.202 21 Q C -0.022 175.927 176.000 -0.086 0.000 0.915 21 Q CA 1.371 57.131 55.803 -0.072 0.000 0.943 21 Q CB 0.955 29.633 28.738 -0.100 0.000 1.064 21 Q HN -0.053 8.187 8.270 -0.050 0.000 0.511 22 T N -2.977 111.541 114.554 -0.060 0.000 3.719 22 T HA 0.130 4.462 4.350 -0.030 0.000 0.285 22 T C 0.017 174.732 174.700 0.026 0.000 0.963 22 T CA 0.477 62.560 62.100 -0.028 0.000 1.154 22 T CB 2.456 71.284 68.868 -0.067 0.000 1.123 22 T HN -0.528 7.624 8.240 -0.034 0.067 0.448 23 G N 0.779 109.615 108.800 0.060 0.000 2.901 23 G HA2 -0.171 3.894 3.960 0.030 0.000 0.194 23 G HA3 -0.171 3.811 3.960 0.037 0.000 0.194 23 G C -1.620 173.317 174.900 0.061 0.000 1.020 23 G CA 0.223 45.353 45.100 0.050 0.000 0.787 23 G HN -0.018 8.321 8.290 0.081 0.000 0.477 24 M N 0.154 119.818 119.600 0.107 0.000 2.472 24 M HA 0.525 5.012 4.480 0.012 0.000 0.331 24 M C -2.926 173.368 176.300 -0.009 0.000 1.170 24 M CA -2.730 52.594 55.300 0.040 0.000 1.009 24 M CB 0.827 33.434 32.600 0.012 0.000 1.672 24 M HN -0.704 7.700 8.290 0.190 0.000 0.453 25 P HA 0.389 4.773 4.420 -0.060 0.000 0.278 25 P C -2.368 174.797 177.300 -0.224 0.000 1.238 25 P CA -1.953 61.084 63.100 -0.105 0.000 0.794 25 P CB -0.287 31.373 31.700 -0.066 0.000 0.955 26 P HA 0.091 4.270 4.420 -0.584 -0.109 0.282 26 P C -0.415 176.785 177.300 -0.167 0.000 1.249 26 P CA -1.131 61.775 63.100 -0.323 0.000 0.806 26 P CB 1.419 33.008 31.700 -0.186 0.000 0.984 27 T N -1.750 112.712 114.554 -0.153 0.000 2.813 27 T HA 0.007 4.310 4.350 -0.078 0.000 0.297 27 T C 2.091 176.755 174.700 -0.060 0.000 1.036 27 T CA -1.295 60.753 62.100 -0.087 0.000 1.044 27 T CB 1.642 70.469 68.868 -0.068 0.000 0.993 27 T HN 0.267 8.711 8.240 -0.210 -0.330 0.535 28 R N 3.459 123.925 120.500 -0.057 0.000 2.127 28 R HA -0.404 3.886 4.340 -0.084 0.000 0.238 28 R C 2.122 178.399 176.300 -0.039 0.000 1.134 28 R CA 3.737 59.797 56.100 -0.067 0.000 0.975 28 R CB -1.266 28.986 30.300 -0.079 0.000 0.865 28 R HN 0.776 9.011 8.270 -0.058 0.000 0.447 29 A N -2.840 119.969 122.820 -0.017 0.000 1.930 29 A HA -0.258 4.076 4.320 0.024 0.000 0.217 29 A C 1.477 179.083 177.584 0.036 0.000 1.175 29 A CA 2.865 54.910 52.037 0.012 0.000 0.627 29 A CB -0.668 18.336 19.000 0.007 0.000 0.815 29 A HN 0.363 8.465 8.150 -0.027 0.032 0.443 30 E N -0.778 119.437 120.200 0.025 0.000 2.072 30 E HA -0.301 4.099 4.350 0.083 0.000 0.191 30 E C 2.488 179.145 176.600 0.094 0.000 0.985 30 E CA 2.661 59.097 56.400 0.060 0.000 0.801 30 E CB -0.122 29.592 29.700 0.024 0.000 0.750 30 E HN -0.794 7.461 8.360 -0.006 0.102 0.452 31 I N -0.737 119.876 120.570 0.073 0.000 2.151 31 I HA -0.539 3.721 4.170 0.149 0.000 0.243 31 I C 1.904 178.171 176.117 0.250 0.000 1.080 31 I CA 2.216 63.592 61.300 0.127 0.000 1.339 31 I CB -1.453 36.573 38.000 0.043 0.000 1.039 31 I HN 0.118 8.343 8.210 0.024 0.000 0.409 32 A N -1.729 121.218 122.820 0.212 0.000 1.940 32 A HA -0.426 4.235 4.320 0.569 0.000 0.219 32 A C 2.520 180.215 177.584 0.186 0.000 1.176 32 A CA 2.969 55.181 52.037 0.292 0.000 0.631 32 A CB -0.796 18.311 19.000 0.178 0.000 0.814 32 A HN -0.226 7.983 8.150 0.098 0.000 0.446 33 Q N -2.006 117.868 119.800 0.125 0.000 2.079 33 Q HA -0.267 4.116 4.340 0.071 0.000 0.200 33 Q C 2.111 178.153 176.000 0.070 0.000 0.974 33 Q CA 2.687 58.540 55.803 0.084 0.000 0.840 33 Q CB -0.041 28.741 28.738 0.072 0.000 0.898 33 Q HN -0.559 7.782 8.270 0.119 0.000 0.430 34 R N -1.338 119.211 120.500 0.083 0.000 2.052 34 R HA -0.096 4.264 4.340 0.034 0.000 0.226 34 R C 1.748 178.064 176.300 0.028 0.000 1.145 34 R CA 1.511 57.643 56.100 0.054 0.000 0.952 34 R CB 0.262 30.600 30.300 0.062 0.000 0.847 34 R HN -0.713 7.624 8.270 0.111 0.000 0.431 35 L N -3.903 117.346 121.223 0.043 0.000 2.291 35 L HA -0.001 4.288 4.340 -0.085 0.000 0.214 35 L C -0.571 176.184 176.870 -0.192 0.000 1.120 35 L CA 0.492 55.285 54.840 -0.078 0.000 0.799 35 L CB 0.769 42.777 42.059 -0.085 0.000 0.925 35 L HN -0.553 7.749 8.230 0.119 0.000 0.446 36 G N -2.719 106.028 108.800 -0.090 0.000 2.452 36 G HA2 -0.366 3.634 3.960 -0.009 0.000 0.275 36 G HA3 -0.366 3.525 3.960 -0.115 0.000 0.275 36 G C -0.447 174.358 174.900 -0.157 0.000 1.131 36 G CA -0.407 44.636 45.100 -0.095 0.000 1.031 36 G HN -0.637 7.613 8.290 0.019 0.051 0.511 37 F N 0.629 120.594 119.950 0.024 0.000 2.410 37 F HA 0.092 4.641 4.527 0.037 0.000 0.349 37 F C 0.227 176.043 175.800 0.026 0.000 1.117 37 F CA -0.720 57.300 58.000 0.033 0.000 1.104 37 F CB 1.178 40.206 39.000 0.046 0.000 1.122 37 F HN -0.758 7.679 8.300 0.227 0.000 0.483 38 R N 2.176 122.791 120.500 0.192 0.000 2.170 38 R HA -0.245 4.147 4.340 0.087 0.000 0.242 38 R C -0.446 175.913 176.300 0.100 0.000 1.145 38 R CA 1.808 57.976 56.100 0.114 0.000 0.984 38 R CB -0.209 30.140 30.300 0.083 0.000 0.869 38 R HN 0.423 8.800 8.270 0.178 0.000 0.455 39 S N -3.343 112.425 115.700 0.112 0.000 2.565 39 S HA 0.301 4.807 4.470 0.059 0.000 0.269 39 S C -1.936 172.685 174.600 0.036 0.000 1.153 39 S CA -2.099 56.140 58.200 0.064 0.000 0.835 39 S CB 1.642 64.867 63.200 0.041 0.000 1.122 39 S HN -0.741 7.623 8.310 0.167 0.046 0.462 40 P HA -0.233 4.144 4.420 -0.072 0.000 0.217 40 P C 0.255 177.510 177.300 -0.076 0.000 1.148 40 P CA 2.066 65.138 63.100 -0.046 0.000 0.834 40 P CB 0.159 31.841 31.700 -0.031 0.000 0.783 41 N N -4.265 114.409 118.700 -0.044 0.000 2.192 41 N HA -0.302 4.604 4.740 -0.057 -0.201 0.188 41 N C 1.592 177.063 175.510 -0.065 0.000 1.013 41 N CA 2.821 55.842 53.050 -0.047 0.000 0.863 41 N CB -0.830 37.645 38.487 -0.020 0.000 0.990 41 N HN 0.256 8.586 8.380 -0.020 0.037 0.430 42 A N -0.440 122.352 122.820 -0.047 0.000 1.898 42 A HA -0.085 4.224 4.320 -0.019 0.000 0.214 42 A C 1.392 178.745 177.584 -0.387 0.000 1.183 42 A CA 2.364 54.375 52.037 -0.043 0.000 0.622 42 A CB -0.370 18.751 19.000 0.202 0.000 0.824 42 A HN -0.309 7.795 8.150 -0.022 0.033 0.444 43 A N -1.345 121.057 122.820 -0.697 0.000 1.933 43 A HA -0.389 2.774 4.320 -1.929 0.000 0.218 43 A C 1.669 179.000 177.584 -0.422 0.000 1.175 43 A CA 2.899 54.347 52.037 -0.982 0.000 0.628 43 A CB -0.426 18.188 19.000 -0.644 0.000 0.814 43 A HN -0.670 7.254 8.150 -0.377 0.000 0.444 44 E N -2.997 117.056 120.200 -0.246 0.000 2.160 44 E HA -0.392 3.886 4.350 -0.121 0.000 0.195 44 E C 1.885 178.406 176.600 -0.132 0.000 0.991 44 E CA 3.121 59.433 56.400 -0.146 0.000 0.810 44 E CB -0.617 29.023 29.700 -0.101 0.000 0.742 44 E HN 0.044 8.264 8.360 -0.232 0.000 0.466 45 E N -0.817 119.279 120.200 -0.173 0.000 2.085 45 E HA -0.336 3.926 4.350 -0.147 0.000 0.194 45 E C 2.643 179.090 176.600 -0.255 0.000 0.994 45 E CA 2.960 59.236 56.400 -0.207 0.000 0.801 45 E CB -0.908 28.643 29.700 -0.247 0.000 0.743 45 E HN -0.361 7.882 8.360 -0.196 0.000 0.453 46 H N -1.211 117.832 119.070 -0.046 0.000 2.363 46 H HA -0.173 4.401 4.556 0.029 0.000 0.301 46 H C 2.016 177.346 175.328 0.004 0.000 1.074 46 H CA 3.326 59.379 56.048 0.007 0.000 1.354 46 H CB 0.077 29.880 29.762 0.067 0.000 1.397 46 H HN -0.558 7.599 8.280 -0.205 0.000 0.516 47 L N 0.286 121.549 121.223 0.066 0.000 1.990 47 L HA -0.375 4.007 4.340 0.069 0.000 0.213 47 L C 1.325 178.207 176.870 0.019 0.000 1.072 47 L CA 3.283 58.144 54.840 0.034 0.000 0.755 47 L CB -0.760 41.291 42.059 -0.014 0.000 0.889 47 L HN -0.608 7.634 8.230 0.019 0.000 0.432 48 K N -2.768 117.624 120.400 -0.012 0.000 2.097 48 K HA -0.366 3.952 4.320 -0.004 0.000 0.205 48 K C 2.246 178.843 176.600 -0.005 0.000 1.050 48 K CA 3.131 59.410 56.287 -0.013 0.000 0.938 48 K CB -0.683 31.798 32.500 -0.031 0.000 0.718 48 K HN 0.256 8.485 8.250 -0.036 0.000 0.442 49 A N 0.158 122.971 122.820 -0.011 0.000 1.933 49 A HA -0.207 4.109 4.320 -0.007 0.000 0.218 49 A C 2.312 179.914 177.584 0.029 0.000 1.175 49 A CA 2.744 54.782 52.037 0.002 0.000 0.628 49 A CB -0.924 18.069 19.000 -0.013 0.000 0.814 49 A HN -0.453 7.680 8.150 -0.029 0.000 0.444 50 L N -1.952 119.306 121.223 0.059 0.000 2.042 50 L HA -0.490 3.878 4.340 0.048 0.000 0.210 50 L C 1.960 178.864 176.870 0.057 0.000 1.076 50 L CA 3.038 57.920 54.840 0.071 0.000 0.749 50 L CB -0.493 41.647 42.059 0.134 0.000 0.893 50 L HN 0.112 8.383 8.230 0.069 0.000 0.432 51 A N -1.840 121.009 122.820 0.049 0.000 1.902 51 A HA -0.212 4.273 4.320 0.045 -0.139 0.217 51 A C 2.887 180.483 177.584 0.019 0.000 1.181 51 A CA 2.432 54.489 52.037 0.035 0.000 0.623 51 A CB -0.578 18.437 19.000 0.025 0.000 0.818 51 A HN -0.529 7.648 8.150 0.046 0.000 0.443 52 R N -0.786 119.720 120.500 0.011 0.000 2.091 52 R HA -0.274 4.068 4.340 0.003 0.000 0.238 52 R C 1.861 178.162 176.300 0.002 0.000 1.136 52 R CA 2.533 58.636 56.100 0.004 0.000 0.959 52 R CB 0.129 30.427 30.300 -0.002 0.000 0.856 52 R HN -0.069 8.208 8.270 0.011 0.000 0.437 53 K N -2.611 117.791 120.400 0.003 0.000 2.280 53 K HA -0.136 4.179 4.320 -0.008 0.000 0.202 53 K C 0.143 176.740 176.600 -0.006 0.000 1.047 53 K CA 0.365 56.649 56.287 -0.006 0.000 0.942 53 K CB 0.282 32.773 32.500 -0.014 0.000 0.739 53 K HN -0.349 7.905 8.250 0.008 0.000 0.457 54 G N -2.231 106.573 108.800 0.007 0.000 2.131 54 G HA2 -0.298 3.674 3.960 0.020 0.000 0.223 54 G HA3 -0.298 3.667 3.960 0.007 0.000 0.223 54 G C 0.375 175.291 174.900 0.027 0.000 0.990 54 G CA 0.294 45.403 45.100 0.014 0.000 0.671 54 G HN -0.411 7.692 8.290 0.012 0.194 0.521 55 V N -4.653 115.285 119.914 0.040 0.000 3.307 55 V HA 0.302 4.473 4.120 0.084 0.000 0.253 55 V C -0.857 175.364 176.094 0.212 0.000 1.149 55 V CA 0.407 62.762 62.300 0.092 0.000 1.112 55 V CB 1.097 32.894 31.823 -0.043 0.000 0.777 55 V HN -0.230 7.977 8.190 0.029 0.000 0.464 56 I N -6.974 113.688 120.570 0.153 0.000 2.686 56 I HA 0.648 5.026 4.170 0.122 -0.135 0.295 56 I C -2.439 173.717 176.117 0.065 0.000 1.114 56 I CA -1.977 59.399 61.300 0.126 0.000 1.038 56 I CB 3.943 42.025 38.000 0.136 0.000 1.238 56 I HN -0.997 7.277 8.210 0.107 0.000 0.420 57 E N 4.893 125.119 120.200 0.044 0.000 2.114 57 E HA 0.415 4.779 4.350 0.023 0.000 0.266 57 E C -1.688 174.919 176.600 0.012 0.000 0.896 57 E CA -1.943 54.472 56.400 0.024 0.000 0.750 57 E CB 2.504 32.217 29.700 0.021 0.000 1.121 57 E HN 0.652 8.931 8.360 0.044 0.107 0.413 58 I N 7.306 127.881 120.570 0.007 0.000 2.331 58 I HA 0.293 4.615 4.170 -0.007 -0.156 0.292 58 I C -0.228 175.885 176.117 -0.006 0.000 0.998 58 I CA -0.830 60.468 61.300 -0.003 0.000 1.267 58 I CB 0.784 38.780 38.000 -0.006 0.000 1.386 58 I HN 0.547 8.763 8.210 0.011 0.000 0.476 59 V N 8.666 128.574 119.914 -0.010 0.000 2.572 59 V HA -0.057 4.059 4.120 -0.007 0.000 0.291 59 V C -0.354 175.733 176.094 -0.012 0.000 1.039 59 V CA 0.394 62.688 62.300 -0.010 0.000 1.055 59 V CB 1.383 33.199 31.823 -0.012 0.000 0.969 59 V HN 0.303 8.485 8.190 -0.013 0.000 0.482 60 S N 9.956 125.650 115.700 -0.010 0.000 3.036 60 S HA 0.064 4.526 4.470 -0.012 0.000 0.301 60 S C -0.579 174.015 174.600 -0.011 0.000 1.205 60 S CA 0.348 58.541 58.200 -0.010 0.000 0.999 60 S CB -0.920 62.275 63.200 -0.008 0.000 1.337 60 S HN 0.470 8.776 8.310 -0.008 0.000 0.515 61 G N 4.209 113.001 108.800 -0.013 0.000 4.142 61 G HA2 -0.220 3.733 3.960 -0.012 0.000 0.131 61 G HA3 -0.220 3.734 3.960 -0.011 0.000 0.131 61 G C -1.704 173.188 174.900 -0.015 0.000 2.153 61 G CA 0.547 45.639 45.100 -0.012 0.000 0.993 61 G HN -0.450 7.831 8.290 -0.015 0.000 0.294 62 A N 1.982 124.793 122.820 -0.016 0.000 2.354 62 A HA 0.405 4.714 4.320 -0.018 0.000 0.281 62 A C 0.183 177.752 177.584 -0.025 0.000 1.174 62 A CA -0.503 51.523 52.037 -0.019 0.000 0.828 62 A CB 0.209 19.198 19.000 -0.018 0.000 1.099 62 A HN -0.088 8.053 8.150 -0.015 0.000 0.516 63 S N 1.950 117.633 115.700 -0.028 0.000 2.383 63 S HA -0.262 4.187 4.470 -0.033 0.000 0.229 63 S C 0.766 175.337 174.600 -0.049 0.000 1.030 63 S CA 1.959 60.138 58.200 -0.036 0.000 1.002 63 S CB 0.297 63.476 63.200 -0.034 0.000 0.829 63 S HN 0.512 8.808 8.310 -0.024 0.000 0.467 64 R N 0.737 121.205 120.500 -0.053 0.000 2.825 64 R HA 0.053 4.407 4.340 -0.087 -0.066 0.261 64 R C -1.072 175.197 176.300 -0.052 0.000 1.341 64 R CA -0.397 55.660 56.100 -0.070 0.000 1.353 64 R CB -0.866 29.382 30.300 -0.086 0.000 1.191 64 R HN -0.353 7.857 8.270 -0.042 0.035 0.590 65 G N 2.301 111.073 108.800 -0.046 0.000 2.919 65 G HA2 0.176 4.117 3.960 -0.032 0.000 0.303 65 G HA3 0.176 4.120 3.960 -0.026 0.000 0.303 65 G C -3.090 171.793 174.900 -0.029 0.000 1.611 65 G CA 0.365 45.445 45.100 -0.033 0.000 0.876 65 G HN -0.361 7.901 8.290 -0.048 0.000 0.481 66 I N 3.002 123.553 120.570 -0.033 0.000 2.476 66 I HA 0.526 4.877 4.170 -0.016 -0.190 0.281 66 I C -1.571 174.531 176.117 -0.026 0.000 1.040 66 I CA -1.188 60.097 61.300 -0.026 0.000 1.094 66 I CB 2.792 40.773 38.000 -0.033 0.000 1.219 66 I HN -0.005 8.181 8.210 -0.040 0.000 0.450 67 R N 7.492 127.985 120.500 -0.012 0.000 2.265 67 R HA 0.254 4.583 4.340 -0.019 0.000 0.319 67 R C -1.337 174.965 176.300 0.004 0.000 1.006 67 R CA -1.539 54.556 56.100 -0.008 0.000 0.880 67 R CB 1.972 32.272 30.300 0.000 0.000 1.077 67 R HN 0.595 8.862 8.270 -0.004 0.000 0.454 68 L N 3.818 125.035 121.223 -0.011 0.000 2.360 68 L HA 0.274 4.755 4.340 0.072 -0.098 0.276 68 L C -0.862 176.052 176.870 0.073 0.000 1.121 68 L CA 0.619 55.475 54.840 0.028 0.000 0.845 68 L CB 0.057 42.068 42.059 -0.079 0.000 1.143 68 L HN 0.557 8.768 8.230 -0.031 0.000 0.452 69 L N 2.515 123.807 121.223 0.115 0.000 2.130 69 L HA -0.055 4.324 4.340 0.064 0.000 0.200 69 L C 0.819 177.754 176.870 0.108 0.000 1.075 69 L CA 1.323 56.218 54.840 0.091 0.000 0.768 69 L CB 0.252 42.355 42.059 0.072 0.000 0.933 69 L HN 0.439 8.658 8.230 0.155 0.104 0.451 70 Q N -1.707 118.190 119.800 0.161 0.000 2.306 70 Q HA -0.038 4.359 4.340 0.095 0.000 0.241 70 Q C 0.714 176.878 176.000 0.274 0.000 0.948 70 Q CA 0.245 56.143 55.803 0.157 0.000 0.886 70 Q CB 1.082 29.857 28.738 0.062 0.000 1.227 70 Q HN -0.648 7.757 8.270 0.224 0.000 0.457 71 E N 1.062 121.379 120.200 0.194 0.000 4.182 71 E HA -0.361 4.068 4.350 0.131 0.000 0.183 71 E C -1.116 175.546 176.600 0.104 0.000 1.205 71 E CA 2.559 59.068 56.400 0.182 0.000 2.410 71 E CB -0.673 29.211 29.700 0.307 0.000 1.780 71 E HN 0.521 8.954 8.360 0.121 0.000 0.434 72 E N 0.000 120.252 120.200 0.086 0.000 2.725 72 E HA 0.000 4.374 4.350 0.040 0.000 0.291 72 E CA 0.000 56.425 56.400 0.042 0.000 0.976 72 E CB 0.000 29.711 29.700 0.018 0.000 0.812 72 E HN 0.000 8.373 8.360 0.118 0.058 0.440