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 2ckn_1_A DATA FIRST_RESID 14 DATA SEQUENCE PTLPEQAQPW GVPVEVESLL VHPGDLLQLR cRLRDDVQSI NWLRDGVQLV DATA SEQUENCE ESNRTRITGE EVEVRDSIPA DSGLYAcVTS SPSGSDTTYF SVNVS 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 14 P HA 0.000 4.424 4.420 0.007 0.000 0.216 14 P C 0.000 177.305 177.300 0.009 0.000 1.155 14 P CA 0.000 63.104 63.100 0.007 0.000 0.800 14 P CB 0.000 31.703 31.700 0.006 0.000 0.726 15 T N -1.860 112.700 114.554 0.009 0.000 2.916 15 T HA 0.203 4.561 4.350 0.013 0.000 0.298 15 T C -1.452 173.256 174.700 0.014 0.000 1.031 15 T CA -1.297 60.810 62.100 0.012 0.000 0.993 15 T CB 2.836 71.711 68.868 0.012 0.000 1.045 15 T HN -0.634 7.611 8.240 0.008 0.000 0.454 16 L N 3.759 124.993 121.223 0.019 0.000 2.387 16 L HA 0.557 4.906 4.340 0.015 0.000 0.259 16 L C -1.242 175.647 176.870 0.031 0.000 1.050 16 L CA -2.413 52.440 54.840 0.021 0.000 0.922 16 L CB 0.082 42.155 42.059 0.024 0.000 1.280 16 L HN 0.431 8.674 8.230 0.021 0.000 0.449 17 P HA -0.148 4.298 4.420 0.043 0.000 0.216 17 P C -0.765 176.564 177.300 0.049 0.000 1.153 17 P CA 2.090 65.212 63.100 0.037 0.000 0.844 17 P CB 0.241 31.958 31.700 0.028 0.000 0.787 18 E N -4.973 115.242 120.200 0.025 0.000 3.312 18 E HA 0.145 4.514 4.350 0.032 0.000 0.215 18 E C -0.927 175.664 176.600 -0.014 0.000 1.160 18 E CA -1.507 54.894 56.400 0.002 0.000 1.267 18 E CB -1.320 28.358 29.700 -0.037 0.000 1.361 18 E HN 0.105 8.473 8.360 0.014 0.000 0.433 19 Q N 2.172 121.990 119.800 0.029 0.000 2.414 19 Q HA 0.036 4.377 4.340 0.001 0.000 0.286 19 Q C -1.540 174.481 176.000 0.034 0.000 0.941 19 Q CA -0.418 55.401 55.803 0.026 0.000 0.951 19 Q CB -1.510 27.257 28.738 0.049 0.000 1.188 19 Q HN 0.400 8.658 8.270 0.062 0.049 0.418 20 A N -1.847 120.955 122.820 -0.030 0.000 1.563 20 A HA 0.189 4.501 4.320 -0.014 0.000 0.136 20 A C -1.691 175.671 177.584 -0.370 0.000 1.513 20 A CA 0.795 52.790 52.037 -0.069 0.000 2.423 20 A CB 1.016 20.122 19.000 0.176 0.000 2.489 20 A HN -0.704 7.278 8.150 -0.078 0.122 1.317 21 Q N -2.684 116.623 119.800 -0.822 0.000 2.456 21 Q HA 0.457 4.431 4.340 -0.610 0.000 0.284 21 Q C -2.425 173.016 176.000 -0.931 0.000 1.061 21 Q CA -2.702 52.452 55.803 -1.083 0.000 0.799 21 Q CB 2.470 30.070 28.738 -1.898 0.000 1.445 21 Q HN -0.170 7.615 8.270 -0.808 0.000 0.411 22 P HA 0.080 4.401 4.420 -0.165 0.000 0.231 22 P C -1.617 175.651 177.300 -0.053 0.000 1.756 22 P CA 0.171 63.144 63.100 -0.210 0.000 0.990 22 P CB -1.582 30.049 31.700 -0.116 0.000 1.973 23 W N 0.441 121.732 121.300 -0.015 0.000 1.505 23 W HA 0.307 4.944 4.660 -0.038 0.000 0.300 23 W C -1.495 174.983 176.519 -0.068 0.000 0.826 23 W CA -3.211 54.104 57.345 -0.050 0.000 2.485 23 W CB -0.859 28.550 29.460 -0.085 0.000 2.163 23 W HN 0.023 7.968 8.180 -0.293 0.059 0.518 24 G N 2.452 111.392 108.800 0.233 0.000 2.696 24 G HA2 0.136 4.174 3.960 0.131 0.000 0.329 24 G HA3 0.136 4.193 3.960 0.162 0.000 0.329 24 G C -0.910 174.043 174.900 0.088 0.000 0.973 24 G CA -0.862 44.330 45.100 0.153 0.000 1.257 24 G HN -0.154 8.234 8.290 0.164 0.000 0.456 25 V N 0.785 120.738 119.914 0.064 0.000 2.914 25 V HA 0.547 4.686 4.120 0.031 0.000 0.314 25 V C -1.550 174.552 176.094 0.013 0.000 1.084 25 V CA -4.525 57.794 62.300 0.031 0.000 0.963 25 V CB 1.803 33.638 31.823 0.020 0.000 1.025 25 V HN -0.416 7.807 8.190 0.056 0.000 0.432 26 P HA -0.158 4.263 4.420 0.002 0.000 0.218 26 P C -0.406 176.837 177.300 -0.094 0.000 1.154 26 P CA 2.641 65.723 63.100 -0.031 0.000 0.872 26 P CB 0.071 31.742 31.700 -0.048 0.000 0.790 27 V N -5.742 114.050 119.914 -0.203 0.000 2.947 27 V HA 0.157 3.729 4.120 -0.914 0.000 0.381 27 V C -1.857 173.975 176.094 -0.436 0.000 1.376 27 V CA -0.067 61.857 62.300 -0.627 0.000 1.292 27 V CB 1.147 32.592 31.823 -0.630 0.000 1.295 27 V HN -0.401 7.690 8.190 -0.143 0.014 0.617 28 E N -0.608 119.543 120.200 -0.081 0.000 2.445 28 E HA 0.440 4.912 4.350 0.065 -0.083 0.279 28 E C -1.556 175.006 176.600 -0.062 0.000 1.018 28 E CA -1.270 55.125 56.400 -0.009 0.000 0.816 28 E CB 4.476 34.145 29.700 -0.052 0.000 1.356 28 E HN 0.030 8.266 8.360 -0.026 0.109 0.462 29 V N -0.686 119.082 119.914 -0.243 0.000 5.138 29 V HA 0.207 4.339 4.120 -0.333 -0.212 0.125 29 V C -1.269 174.389 176.094 -0.727 0.000 1.240 29 V CA 0.669 62.599 62.300 -0.617 0.000 0.974 29 V CB 3.839 34.886 31.823 -1.295 0.000 1.164 29 V HN 0.614 8.693 8.190 -0.185 0.000 0.660 30 E N 1.384 121.105 120.200 -0.797 0.000 2.460 30 E HA 0.220 4.373 4.350 -0.328 0.000 0.249 30 E C -1.606 174.914 176.600 -0.133 0.000 0.962 30 E CA -1.221 54.887 56.400 -0.487 0.000 0.787 30 E CB 1.110 30.404 29.700 -0.678 0.000 1.341 30 E HN -0.448 7.326 8.360 -0.783 0.116 0.407 31 S N 5.261 120.927 115.700 -0.057 0.000 2.409 31 S HA 0.048 4.730 4.470 0.035 -0.191 0.308 31 S C -0.846 173.771 174.600 0.029 0.000 1.080 31 S CA -0.185 58.022 58.200 0.011 0.000 1.081 31 S CB 0.037 63.246 63.200 0.014 0.000 1.009 31 S HN 0.279 8.552 8.310 -0.061 0.000 0.502 32 L N 6.253 127.501 121.223 0.041 0.000 2.370 32 L HA 0.454 4.819 4.340 0.040 0.000 0.266 32 L C -2.771 174.126 176.870 0.045 0.000 1.002 32 L CA -0.698 54.167 54.840 0.041 0.000 0.818 32 L CB 4.682 46.764 42.059 0.040 0.000 1.325 32 L HN 0.812 9.074 8.230 0.053 0.000 0.418 33 L N 1.320 122.568 121.223 0.042 0.000 2.317 33 L HA 0.988 5.565 4.340 0.060 -0.202 0.281 33 L C -0.901 176.001 176.870 0.053 0.000 1.024 33 L CA -1.307 53.566 54.840 0.054 0.000 0.810 33 L CB 1.431 43.526 42.059 0.061 0.000 1.240 33 L HN -0.027 8.225 8.230 0.036 0.000 0.427 34 V N -1.333 118.622 119.914 0.070 0.000 2.680 34 V HA 0.410 4.562 4.120 0.053 0.000 0.309 34 V C -0.770 175.419 176.094 0.159 0.000 1.052 34 V CA -2.361 59.983 62.300 0.074 0.000 0.908 34 V CB 3.145 34.986 31.823 0.030 0.000 1.001 34 V HN 0.638 8.871 8.190 0.071 0.000 0.431 35 H N 5.236 124.305 119.070 -0.002 0.000 2.597 35 H HA 0.266 4.824 4.556 0.003 0.000 0.370 35 H C -1.716 173.610 175.328 -0.004 0.000 1.281 35 H CA -2.375 53.672 56.048 -0.000 0.000 1.422 35 H CB 1.063 30.825 29.762 -0.000 0.000 1.524 35 H HN 0.493 8.877 8.280 0.173 0.000 0.607 36 P HA 0.107 4.698 4.420 -0.016 -0.181 0.252 36 P C -0.826 176.473 177.300 -0.002 0.000 1.727 36 P CA 0.102 63.184 63.100 -0.032 0.000 1.134 36 P CB -1.271 30.377 31.700 -0.086 0.000 1.876 37 G N 3.778 112.586 108.800 0.013 0.000 2.321 37 G HA2 -0.219 3.745 3.960 0.007 0.000 0.177 37 G HA3 -0.219 4.083 3.960 -0.001 -0.343 0.177 37 G C -1.920 172.989 174.900 0.015 0.000 1.072 37 G CA -0.076 45.029 45.100 0.008 0.000 0.768 37 G HN -0.251 8.028 8.290 0.017 0.022 0.481 38 D N -1.498 118.911 120.400 0.014 0.000 2.732 38 D HA 0.287 4.930 4.640 0.004 0.000 0.292 38 D C -2.143 174.148 176.300 -0.016 0.000 1.135 38 D CA -1.175 52.830 54.000 0.008 0.000 1.071 38 D CB 4.377 45.194 40.800 0.029 0.000 1.457 38 D HN 0.321 8.626 8.370 0.012 0.072 0.547 39 L N -2.259 118.951 121.223 -0.022 0.000 2.265 39 L HA 0.422 4.957 4.340 -0.059 -0.230 0.288 39 L C -0.438 176.401 176.870 -0.051 0.000 1.058 39 L CA -1.017 53.796 54.840 -0.044 0.000 0.809 39 L CB 0.546 42.582 42.059 -0.038 0.000 1.179 39 L HN 0.080 8.302 8.230 -0.013 0.000 0.429 40 L N 3.744 124.915 121.223 -0.087 0.000 2.381 40 L HA 0.537 4.837 4.340 -0.067 0.000 0.268 40 L C -2.181 174.586 176.870 -0.172 0.000 0.997 40 L CA -1.278 53.498 54.840 -0.106 0.000 0.818 40 L CB 4.294 46.282 42.059 -0.118 0.000 1.310 40 L HN 1.031 9.087 8.230 -0.104 0.111 0.416 41 Q N 2.037 121.745 119.800 -0.153 0.000 2.416 41 Q HA 0.874 5.187 4.340 -0.337 -0.175 0.281 41 Q C -1.659 174.197 176.000 -0.240 0.000 1.067 41 Q CA -2.097 53.572 55.803 -0.223 0.000 0.809 41 Q CB 3.827 32.491 28.738 -0.124 0.000 1.418 41 Q HN -0.128 8.088 8.270 -0.089 0.000 0.411 42 L N -3.982 116.948 121.223 -0.488 0.000 2.406 42 L HA 0.597 4.918 4.340 -0.326 -0.177 0.270 42 L C -1.587 174.919 176.870 -0.606 0.000 0.982 42 L CA -0.725 53.653 54.840 -0.770 0.000 0.843 42 L CB 2.496 43.728 42.059 -1.379 0.000 1.225 42 L HN 0.736 8.604 8.230 -0.604 0.000 0.412 43 R N 3.294 123.857 120.500 0.105 0.000 2.295 43 R HA 0.427 4.910 4.340 0.239 0.000 0.324 43 R C -1.761 174.987 176.300 0.747 0.000 0.968 43 R CA -0.854 55.487 56.100 0.402 0.000 0.837 43 R CB 2.109 32.670 30.300 0.435 0.000 1.133 43 R HN 0.218 8.779 8.270 0.485 0.000 0.450 44 c N 5.387 124.367 118.600 0.635 0.000 2.097 44 c HA 0.008 4.967 4.570 0.647 0.000 0.316 44 c C -1.317 172.975 174.090 0.337 0.000 2.863 44 c CA -0.954 55.655 56.329 0.467 0.000 1.809 44 c CB 1.665 44.228 42.510 0.088 0.000 2.092 44 c HN 0.286 8.890 8.230 0.624 0.000 0.382 45 R N -1.550 119.066 120.500 0.193 0.000 2.960 45 R HA 0.139 4.569 4.340 0.149 0.000 0.249 45 R C -1.907 174.441 176.300 0.080 0.000 1.192 45 R CA -1.964 54.217 56.100 0.135 0.000 1.035 45 R CB 1.949 32.318 30.300 0.114 0.000 1.234 45 R HN 0.187 8.529 8.270 0.121 0.000 0.493 46 L N -6.163 115.096 121.223 0.061 0.000 2.591 46 L HA 0.491 4.849 4.340 0.030 0.000 0.257 46 L C -2.391 174.497 176.870 0.030 0.000 0.935 46 L CA 0.252 55.117 54.840 0.041 0.000 0.873 46 L CB 3.304 45.393 42.059 0.049 0.000 1.397 46 L HN 0.351 8.617 8.230 0.061 0.000 0.414 47 R N -1.934 118.578 120.500 0.021 0.000 2.756 47 R HA 0.241 4.592 4.340 0.017 0.000 0.273 47 R C -1.822 174.485 176.300 0.012 0.000 1.030 47 R CA -1.056 55.053 56.100 0.016 0.000 0.887 47 R CB 1.764 32.072 30.300 0.015 0.000 1.274 47 R HN -0.056 8.224 8.270 0.017 0.000 0.461 48 D N -1.154 119.252 120.400 0.010 0.000 2.396 48 D HA -0.034 4.611 4.640 0.008 0.000 0.255 48 D C -0.864 175.439 176.300 0.006 0.000 1.224 48 D CA 1.344 55.349 54.000 0.008 0.000 0.894 48 D CB -0.409 40.395 40.800 0.007 0.000 0.939 48 D HN 0.026 8.402 8.370 0.010 0.000 0.506 49 D N -2.198 118.205 120.400 0.005 0.000 3.206 49 D HA -0.000 4.641 4.640 0.002 0.000 0.267 49 D C -0.564 175.736 176.300 -0.001 0.000 1.506 49 D CA 0.772 54.774 54.000 0.002 0.000 1.173 49 D CB 1.306 42.108 40.800 0.003 0.000 1.141 49 D HN -0.224 7.964 8.370 0.007 0.185 0.350 50 V N -4.787 115.125 119.914 -0.003 0.000 2.715 50 V HA -0.130 4.019 4.120 -0.014 -0.037 0.299 50 V C -0.773 175.318 176.094 -0.005 0.000 1.054 50 V CA 0.502 62.796 62.300 -0.010 0.000 1.077 50 V CB 0.382 32.194 31.823 -0.019 0.000 0.972 50 V HN -0.594 7.596 8.190 -0.000 0.000 0.484 51 Q N 3.473 123.268 119.800 -0.008 0.000 2.254 51 Q HA 0.238 4.580 4.340 0.005 0.000 0.259 51 Q C 0.098 176.097 176.000 -0.002 0.000 0.815 51 Q CA 0.121 55.923 55.803 -0.001 0.000 0.961 51 Q CB 2.376 31.115 28.738 0.000 0.000 1.140 51 Q HN 0.690 8.846 8.270 -0.014 0.105 0.502 52 S N 0.664 116.355 115.700 -0.014 0.000 2.478 52 S HA 0.241 4.711 4.470 -0.001 0.000 0.312 52 S C -2.233 172.337 174.600 -0.051 0.000 1.094 52 S CA -1.011 57.178 58.200 -0.017 0.000 1.081 52 S CB 1.191 64.381 63.200 -0.016 0.000 1.007 52 S HN -0.393 7.905 8.310 -0.021 0.000 0.475 53 I N 6.172 126.711 120.570 -0.052 0.000 2.354 53 I HA 0.329 4.520 4.170 -0.222 -0.154 0.286 53 I C -1.080 174.914 176.117 -0.206 0.000 1.007 53 I CA -1.489 59.708 61.300 -0.171 0.000 1.167 53 I CB 1.050 38.975 38.000 -0.126 0.000 1.320 53 I HN 0.494 8.702 8.210 -0.004 0.000 0.458 54 N N 6.689 125.223 118.700 -0.276 0.000 2.421 54 N HA 0.259 4.987 4.740 -0.021 0.000 0.285 54 N C -1.498 173.821 175.510 -0.319 0.000 1.027 54 N CA -1.170 51.780 53.050 -0.167 0.000 0.918 54 N CB 1.425 39.853 38.487 -0.099 0.000 1.152 54 N HN 0.749 8.855 8.380 -0.293 0.099 0.485 55 W N 1.448 122.738 121.300 -0.016 0.000 2.283 55 W HA 0.251 4.997 4.660 -0.028 -0.102 0.317 55 W C 0.116 176.637 176.519 0.003 0.000 1.042 55 W CA -1.205 56.140 57.345 -0.000 0.000 1.348 55 W CB 0.297 29.772 29.460 0.025 0.000 1.216 55 W HN 0.128 8.480 8.180 0.288 0.000 0.404 56 L N 4.838 126.115 121.223 0.091 0.000 2.407 56 L HA 0.128 4.551 4.340 0.007 -0.079 0.282 56 L C -0.131 176.686 176.870 -0.088 0.000 1.110 56 L CA -0.195 54.643 54.840 -0.003 0.000 0.863 56 L CB -0.898 41.126 42.059 -0.058 0.000 1.207 56 L HN 1.129 9.265 8.230 0.011 0.100 0.454 57 R N 4.909 125.297 120.500 -0.186 0.000 2.490 57 R HA -0.028 3.528 4.340 -1.407 -0.061 0.280 57 R C 0.268 176.301 176.300 -0.446 0.000 1.077 57 R CA 0.947 56.641 56.100 -0.677 0.000 1.065 57 R CB 1.873 31.897 30.300 -0.459 0.000 1.003 57 R HN 0.128 8.422 8.270 -0.072 -0.068 0.470 58 D N 2.759 122.837 120.400 -0.537 0.000 4.428 58 D HA -0.343 4.259 4.640 -0.184 -0.072 0.207 58 D C -0.231 176.003 176.300 -0.111 0.000 0.964 58 D CA 3.618 57.483 54.000 -0.225 0.000 2.109 58 D CB -0.445 40.267 40.800 -0.147 0.000 1.140 58 D HN 0.644 8.408 8.370 -0.930 0.047 0.408 59 G N -1.959 106.789 108.800 -0.086 0.000 4.490 59 G HA2 0.165 4.125 3.960 0.001 0.000 0.233 59 G HA3 0.165 4.134 3.960 0.016 0.000 0.233 59 G C -1.287 173.601 174.900 -0.020 0.000 1.027 59 G CA 0.113 45.202 45.100 -0.018 0.000 0.829 59 G HN 0.298 8.494 8.290 -0.107 0.030 0.343 60 V N 0.400 120.284 119.914 -0.049 0.000 3.049 60 V HA 0.158 4.266 4.120 -0.020 0.000 0.309 60 V C -1.676 174.398 176.094 -0.033 0.000 1.148 60 V CA -2.106 60.175 62.300 -0.032 0.000 0.990 60 V CB 4.323 36.131 31.823 -0.025 0.000 1.039 60 V HN 0.006 8.033 8.190 -0.086 0.111 0.430 61 Q N 2.919 122.708 119.800 -0.018 0.000 2.485 61 Q HA -0.314 4.025 4.340 -0.003 0.000 0.348 61 Q C -1.633 174.380 176.000 0.022 0.000 1.097 61 Q CA 1.737 57.539 55.803 -0.001 0.000 1.079 61 Q CB 0.268 29.004 28.738 -0.003 0.000 1.108 61 Q HN 0.208 8.468 8.270 -0.017 0.000 0.400 62 L N 6.369 127.634 121.223 0.070 0.000 2.545 62 L HA 0.280 4.661 4.340 0.067 0.000 0.258 62 L C -2.674 174.301 176.870 0.174 0.000 0.942 62 L CA 0.345 55.246 54.840 0.101 0.000 0.855 62 L CB 3.968 46.080 42.059 0.088 0.000 1.374 62 L HN -0.335 7.846 8.230 0.092 0.105 0.411 63 V N 1.758 121.746 119.914 0.125 0.000 2.841 63 V HA 0.209 4.405 4.120 0.127 0.000 0.258 63 V C -1.848 174.283 176.094 0.062 0.000 0.973 63 V CA -0.231 62.139 62.300 0.117 0.000 0.921 63 V CB 0.300 32.204 31.823 0.134 0.000 1.053 63 V HN 0.210 8.454 8.190 0.089 0.000 0.498 64 E N 8.251 128.476 120.200 0.043 0.000 3.597 64 E HA 0.233 4.598 4.350 0.025 0.000 0.372 64 E C -0.700 175.901 176.600 0.001 0.000 0.630 64 E CA -0.597 55.816 56.400 0.022 0.000 2.363 64 E CB 1.222 30.936 29.700 0.024 0.000 2.062 64 E HN 0.212 8.598 8.360 0.043 0.000 0.569 65 S N -3.021 112.675 115.700 -0.008 0.000 5.436 65 S HA -0.066 4.500 4.470 -0.026 -0.111 0.141 65 S C -0.833 173.753 174.600 -0.023 0.000 1.082 65 S CA 0.658 58.847 58.200 -0.018 0.000 1.393 65 S CB 0.798 63.993 63.200 -0.008 0.000 2.010 65 S HN -0.122 8.186 8.310 -0.004 0.000 0.610 66 N N 3.926 122.617 118.700 -0.015 0.000 2.236 66 N HA -0.192 4.538 4.740 -0.017 0.000 0.274 66 N C 0.707 176.203 175.510 -0.023 0.000 1.339 66 N CA 1.619 54.659 53.050 -0.016 0.000 0.845 66 N CB 0.194 38.676 38.487 -0.009 0.000 1.091 66 N HN -0.046 8.329 8.380 -0.009 0.000 0.489 67 R N -0.801 119.682 120.500 -0.030 0.000 2.808 67 R HA -0.382 3.936 4.340 -0.037 0.000 0.239 67 R C -0.845 175.418 176.300 -0.062 0.000 0.762 67 R CA 2.465 58.541 56.100 -0.039 0.000 1.729 67 R CB -1.338 28.945 30.300 -0.030 0.000 1.223 67 R HN 0.631 8.884 8.270 -0.028 0.000 0.569 68 T N 1.769 116.284 114.554 -0.065 0.000 2.758 68 T HA 0.312 4.733 4.350 -0.134 -0.152 0.285 68 T C -1.832 172.807 174.700 -0.100 0.000 0.981 68 T CA -0.998 61.038 62.100 -0.106 0.000 0.965 68 T CB 1.513 70.317 68.868 -0.107 0.000 0.927 68 T HN -0.307 7.717 8.240 -0.046 0.188 0.448 69 R N 9.515 129.941 120.500 -0.123 0.000 2.287 69 R HA 0.238 4.533 4.340 -0.074 0.000 0.327 69 R C -1.559 174.652 176.300 -0.148 0.000 1.109 69 R CA -1.548 54.490 56.100 -0.103 0.000 1.013 69 R CB 0.658 30.905 30.300 -0.088 0.000 1.126 69 R HN 0.900 8.978 8.270 -0.147 0.104 0.503 70 I N 4.344 124.840 120.570 -0.123 0.000 2.291 70 I HA 0.223 4.206 4.170 -0.312 0.000 0.292 70 I C -0.430 175.656 176.117 -0.053 0.000 1.064 70 I CA -2.257 58.949 61.300 -0.157 0.000 1.269 70 I CB -1.427 36.526 38.000 -0.078 0.000 1.418 70 I HN -0.112 8.050 8.210 -0.080 0.000 0.485 71 T N 2.765 117.285 114.554 -0.056 0.000 2.902 71 T HA 0.213 4.586 4.350 0.038 0.000 0.283 71 T C 1.342 176.141 174.700 0.165 0.000 1.009 71 T CA -1.944 60.179 62.100 0.039 0.000 1.051 71 T CB 2.666 71.542 68.868 0.013 0.000 0.999 71 T HN 0.461 8.514 8.240 -0.153 0.096 0.474 72 G N 1.577 110.463 108.800 0.144 0.000 2.657 72 G HA2 -0.247 3.773 3.960 0.099 0.000 0.210 72 G HA3 -0.247 3.828 3.960 0.192 0.000 0.210 72 G C -0.712 174.296 174.900 0.180 0.000 1.145 72 G CA 1.749 46.944 45.100 0.159 0.000 0.776 72 G HN 0.623 8.969 8.290 0.095 0.000 0.540 73 E N -5.924 114.409 120.200 0.221 0.000 2.489 73 E HA 0.199 4.667 4.350 0.197 0.000 0.208 73 E C -1.397 175.413 176.600 0.349 0.000 0.814 73 E CA -0.373 56.160 56.400 0.222 0.000 1.348 73 E CB 2.507 32.286 29.700 0.130 0.000 1.334 73 E HN -0.636 7.694 8.360 0.194 0.147 0.672 74 E N -0.559 119.781 120.200 0.234 0.000 2.392 74 E HA 0.615 5.177 4.350 0.166 -0.112 0.279 74 E C -2.567 173.782 176.600 -0.418 0.000 0.964 74 E CA -0.822 55.582 56.400 0.006 0.000 0.777 74 E CB 4.591 34.284 29.700 -0.012 0.000 1.249 74 E HN -0.082 8.280 8.360 0.157 0.093 0.449 75 V N 4.706 124.020 119.914 -0.999 0.000 2.384 75 V HA 0.275 4.118 4.120 -0.677 -0.129 0.287 75 V C -1.718 173.998 176.094 -0.630 0.000 1.020 75 V CA -0.469 61.244 62.300 -0.979 0.000 0.850 75 V CB 2.043 32.893 31.823 -1.622 0.000 0.987 75 V HN 0.882 8.342 8.190 -1.217 0.000 0.436 76 E N 8.535 128.493 120.200 -0.403 0.000 2.155 76 E HA 0.542 4.845 4.350 -0.304 -0.135 0.264 76 E C -1.358 175.097 176.600 -0.241 0.000 0.886 76 E CA -1.542 54.688 56.400 -0.283 0.000 0.752 76 E CB 2.507 32.098 29.700 -0.182 0.000 1.133 76 E HN 0.632 8.783 8.360 -0.350 0.000 0.414 77 V N 3.394 123.164 119.914 -0.241 0.000 2.370 77 V HA 0.664 4.866 4.120 -0.158 -0.178 0.283 77 V C -0.771 175.249 176.094 -0.124 0.000 1.023 77 V CA -1.821 60.369 62.300 -0.183 0.000 0.857 77 V CB 0.496 32.189 31.823 -0.216 0.000 0.985 77 V HN 1.030 9.063 8.190 -0.261 0.000 0.443 78 R N 4.747 125.193 120.500 -0.090 0.000 3.534 78 R HA 0.320 4.622 4.340 -0.063 0.000 0.312 78 R C -0.949 175.324 176.300 -0.044 0.000 1.419 78 R CA -0.894 55.169 56.100 -0.062 0.000 1.262 78 R CB -1.188 29.080 30.300 -0.053 0.000 1.437 78 R HN 0.207 8.425 8.270 -0.087 0.000 0.627 79 D N -0.655 119.719 120.400 -0.044 0.000 1.852 79 D HA -0.041 4.588 4.640 -0.019 0.000 0.559 79 D C -1.517 174.770 176.300 -0.020 0.000 0.873 79 D CA 0.701 54.685 54.000 -0.027 0.000 1.045 79 D CB 1.355 42.139 40.800 -0.027 0.000 1.579 79 D HN -0.241 8.022 8.370 -0.059 0.072 0.509 80 S N -0.924 114.757 115.700 -0.033 0.000 3.267 80 S HA -0.428 4.079 4.470 -0.031 -0.056 0.389 80 S C -1.170 173.429 174.600 -0.002 0.000 0.863 80 S CA 0.164 58.352 58.200 -0.019 0.000 1.354 80 S CB -1.509 61.687 63.200 -0.007 0.000 1.008 80 S HN 0.182 8.460 8.310 -0.053 0.000 0.602 81 I N -4.909 115.662 120.570 0.001 0.000 3.501 81 I HA 0.378 4.547 4.170 -0.001 0.000 0.297 81 I C -0.673 175.455 176.117 0.018 0.000 1.199 81 I CA -3.380 57.922 61.300 0.005 0.000 0.987 81 I CB 1.194 39.196 38.000 0.003 0.000 1.365 81 I HN -0.598 7.611 8.210 -0.001 0.000 0.574 82 P HA -0.363 4.071 4.420 0.023 0.000 0.224 82 P C 0.855 178.182 177.300 0.044 0.000 1.154 82 P CA 3.335 66.449 63.100 0.023 0.000 0.868 82 P CB -1.044 30.665 31.700 0.014 0.000 0.782 83 A N -3.737 119.112 122.820 0.049 0.000 1.986 83 A HA -0.194 4.172 4.320 0.075 0.000 0.220 83 A C 1.285 178.970 177.584 0.169 0.000 1.171 83 A CA 2.453 54.542 52.037 0.086 0.000 0.640 83 A CB -0.794 18.248 19.000 0.069 0.000 0.811 83 A HN 0.149 8.268 8.150 0.033 0.050 0.451 84 D N -6.214 114.270 120.400 0.140 0.000 2.561 84 D HA 0.000 4.938 4.640 0.496 0.000 0.232 84 D C -0.907 175.506 176.300 0.188 0.000 1.198 84 D CA -0.669 53.465 54.000 0.223 0.000 0.826 84 D CB -0.802 40.030 40.800 0.054 0.000 0.992 84 D HN 0.356 8.644 8.370 0.080 0.130 0.490 85 S N 0.112 115.893 115.700 0.134 0.000 3.681 85 S HA 0.023 4.544 4.470 0.086 0.000 0.203 85 S C -1.031 173.607 174.600 0.064 0.000 1.408 85 S CA -0.366 57.884 58.200 0.084 0.000 0.942 85 S CB -0.474 62.755 63.200 0.048 0.000 1.437 85 S HN -0.448 7.833 8.310 0.120 0.100 0.482 86 G N 2.889 111.742 108.800 0.088 0.000 2.336 86 G HA2 0.180 4.117 3.960 -0.039 0.000 0.286 86 G HA3 0.180 4.158 3.960 0.030 0.000 0.286 86 G C -3.374 171.560 174.900 0.056 0.000 1.269 86 G CA 0.407 45.522 45.100 0.026 0.000 0.873 86 G HN 0.500 8.878 8.290 0.147 0.000 0.494 87 L N -0.635 120.587 121.223 -0.001 0.000 2.295 87 L HA 0.263 4.712 4.340 0.183 0.000 0.285 87 L C -0.492 176.366 176.870 -0.021 0.000 1.035 87 L CA -0.539 54.354 54.840 0.088 0.000 0.806 87 L CB 1.299 43.443 42.059 0.142 0.000 1.214 87 L HN -0.286 7.830 8.230 -0.042 0.089 0.426 88 Y N 3.335 123.723 120.300 0.147 0.000 2.841 88 Y HA 0.220 5.078 4.550 0.124 -0.234 0.329 88 Y C -0.930 175.097 175.900 0.212 0.000 1.062 88 Y CA -1.261 56.935 58.100 0.159 0.000 1.281 88 Y CB 0.329 38.861 38.460 0.120 0.000 1.147 88 Y HN 1.000 9.432 8.280 0.421 0.101 0.521 89 A N 3.274 126.148 122.820 0.090 0.000 2.328 89 A HA 0.435 4.757 4.320 -0.210 -0.128 0.284 89 A C -2.096 175.385 177.584 -0.172 0.000 1.160 89 A CA -1.716 50.158 52.037 -0.273 0.000 0.818 89 A CB 1.390 19.893 19.000 -0.828 0.000 1.087 89 A HN 0.783 8.943 8.150 0.016 0.000 0.504 90 c N 5.332 123.817 118.600 -0.192 0.000 2.307 90 c HA 0.707 5.005 4.570 -0.698 -0.147 0.340 90 c C -1.432 172.386 174.090 -0.453 0.000 1.275 90 c CA -2.248 53.724 56.329 -0.595 0.000 1.811 90 c CB 0.303 42.160 42.510 -1.088 0.000 2.372 90 c HN 0.949 9.027 8.230 -0.069 0.111 0.531 91 V N 10.774 130.422 119.914 -0.443 0.000 2.350 91 V HA 0.694 4.844 4.120 -0.217 -0.161 0.285 91 V C -0.866 175.069 176.094 -0.264 0.000 1.014 91 V CA -1.045 61.093 62.300 -0.270 0.000 0.831 91 V CB 1.917 33.630 31.823 -0.183 0.000 1.000 91 V HN 1.246 9.121 8.190 -0.524 0.000 0.433 92 T N 6.753 121.189 114.554 -0.197 0.000 2.767 92 T HA 0.664 5.060 4.350 -0.170 -0.148 0.288 92 T C -0.498 174.151 174.700 -0.085 0.000 0.963 92 T CA -1.963 60.051 62.100 -0.145 0.000 1.019 92 T CB 0.986 69.792 68.868 -0.103 0.000 0.923 92 T HN 0.999 9.142 8.240 -0.161 0.000 0.468 93 S N 6.216 121.875 115.700 -0.068 0.000 2.618 93 S HA 0.860 5.443 4.470 -0.036 -0.135 0.277 93 S C -1.847 172.737 174.600 -0.027 0.000 1.138 93 S CA -0.357 57.817 58.200 -0.043 0.000 0.844 93 S CB 4.047 67.221 63.200 -0.044 0.000 1.127 93 S HN 0.951 9.216 8.310 -0.074 0.000 0.474 94 S N 0.155 115.844 115.700 -0.019 0.000 2.627 94 S HA 0.664 5.128 4.470 -0.011 0.000 0.283 94 S C -1.392 173.203 174.600 -0.009 0.000 1.127 94 S CA -2.554 55.639 58.200 -0.011 0.000 0.863 94 S CB 1.467 64.663 63.200 -0.007 0.000 1.121 94 S HN 0.799 9.098 8.310 -0.019 0.000 0.479 95 P HA -0.100 4.316 4.420 -0.005 0.000 0.223 95 P C -0.436 176.861 177.300 -0.004 0.000 1.140 95 P CA 2.144 65.241 63.100 -0.005 0.000 0.783 95 P CB -0.033 31.665 31.700 -0.003 0.000 0.759 96 S N -4.763 110.934 115.700 -0.004 0.000 3.093 96 S HA 0.185 4.653 4.470 -0.003 0.000 0.251 96 S C -1.220 173.378 174.600 -0.003 0.000 0.905 96 S CA 0.188 58.386 58.200 -0.003 0.000 1.124 96 S CB 1.463 64.662 63.200 -0.001 0.000 1.124 96 S HN -0.456 7.768 8.310 -0.005 0.084 0.574 97 G N 1.013 109.810 108.800 -0.005 0.000 2.703 97 G HA2 0.151 4.109 3.960 -0.004 0.000 0.294 97 G HA3 0.151 4.110 3.960 -0.003 0.000 0.294 97 G C -2.776 172.118 174.900 -0.010 0.000 1.451 97 G CA 0.795 45.892 45.100 -0.005 0.000 0.869 97 G HN -0.187 7.998 8.290 -0.007 0.100 0.516 98 S N 0.700 116.395 115.700 -0.009 0.000 2.548 98 S HA 0.668 5.293 4.470 -0.026 -0.171 0.276 98 S C -1.638 172.956 174.600 -0.011 0.000 1.129 98 S CA -0.351 57.839 58.200 -0.017 0.000 0.931 98 S CB 3.696 66.886 63.200 -0.016 0.000 1.068 98 S HN -0.020 8.287 8.310 -0.004 0.000 0.480 99 D N 4.187 124.574 120.400 -0.022 0.000 2.780 99 D HA 0.283 4.928 4.640 0.008 0.000 0.242 99 D C -1.799 174.485 176.300 -0.028 0.000 1.135 99 D CA -0.690 53.306 54.000 -0.008 0.000 0.859 99 D CB 3.226 44.026 40.800 0.000 0.000 1.530 99 D HN 0.779 9.127 8.370 -0.038 0.000 0.493 100 T N 5.111 119.665 114.554 0.001 0.000 2.900 100 T HA 0.994 5.498 4.350 -0.104 -0.217 0.295 100 T C -1.096 173.614 174.700 0.018 0.000 1.044 100 T CA -1.583 60.496 62.100 -0.035 0.000 0.995 100 T CB 3.510 72.368 68.868 -0.018 0.000 1.072 100 T HN 0.161 8.420 8.240 0.031 0.000 0.473 101 T N 1.968 116.493 114.554 -0.049 0.000 2.876 101 T HA 0.361 4.730 4.350 0.031 0.000 0.289 101 T C -2.228 172.376 174.700 -0.161 0.000 1.014 101 T CA -1.313 60.770 62.100 -0.028 0.000 0.986 101 T CB 2.301 71.214 68.868 0.075 0.000 1.021 101 T HN 0.774 8.934 8.240 -0.134 0.000 0.458 102 Y N 3.672 123.831 120.300 -0.235 0.000 2.478 102 Y HA 0.067 4.670 4.550 0.087 0.000 0.329 102 Y C -1.920 173.823 175.900 -0.261 0.000 0.967 102 Y CA -0.658 57.374 58.100 -0.114 0.000 1.255 102 Y CB 1.018 39.433 38.460 -0.074 0.000 1.103 102 Y HN 0.025 8.205 8.280 -0.032 0.081 0.497 103 F N 2.974 122.941 119.950 0.027 0.000 2.375 103 F HA 0.191 4.762 4.527 -0.137 -0.126 0.362 103 F C -0.643 175.208 175.800 0.085 0.000 1.129 103 F CA -1.426 56.562 58.000 -0.019 0.000 1.154 103 F CB 0.199 39.194 39.000 -0.008 0.000 1.205 103 F HN 0.342 9.016 8.300 0.623 0.000 0.513 104 S N 4.572 120.371 115.700 0.164 0.000 2.448 104 S HA 0.071 4.666 4.470 0.209 0.000 0.279 104 S C -1.089 173.611 174.600 0.167 0.000 1.195 104 S CA -0.302 57.998 58.200 0.166 0.000 1.051 104 S CB 0.346 63.602 63.200 0.094 0.000 0.948 104 S HN 0.494 8.732 8.310 0.054 0.104 0.493 105 V N 2.508 122.562 119.914 0.234 0.000 2.409 105 V HA 0.915 5.268 4.120 0.105 -0.170 0.291 105 V C -2.275 173.916 176.094 0.162 0.000 1.020 105 V CA -2.532 59.871 62.300 0.173 0.000 0.848 105 V CB 2.550 34.454 31.823 0.135 0.000 0.990 105 V HN 0.278 8.646 8.190 0.297 0.000 0.430 106 N N 7.195 125.956 118.700 0.102 0.000 2.296 106 N HA 0.577 5.521 4.740 0.100 -0.144 0.294 106 N C -1.970 173.583 175.510 0.070 0.000 1.033 106 N CA -2.009 51.093 53.050 0.087 0.000 0.839 106 N CB 3.109 41.639 38.487 0.071 0.000 1.395 106 N HN 0.555 8.983 8.380 0.081 0.000 0.479 107 V N 2.710 122.662 119.914 0.064 0.000 2.614 107 V HA -0.104 4.238 4.120 0.053 -0.190 0.291 107 V C -0.746 175.374 176.094 0.043 0.000 1.049 107 V CA -0.732 61.596 62.300 0.048 0.000 1.038 107 V CB 0.987 32.830 31.823 0.034 0.000 0.980 107 V HN -0.131 8.034 8.190 0.070 0.066 0.481 108 S N 0.000 115.730 115.700 0.050 0.000 2.498 108 S HA 0.000 4.507 4.470 0.062 0.000 0.327 108 S CA 0.000 58.223 58.200 0.038 0.000 1.107 108 S CB 0.000 63.301 63.200 0.169 0.000 0.593 108 S HN 0.000 8.256 8.310 0.072 0.097 0.517