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 1u3o_1_A DATA FIRST_RESID 14 DATA SEQUENCE SGGCELTVVL QDFSAAHSSE LSIQVGQTVE LLERPSERPG WCLVRTTERS DATA SEQUENCE PPQEGLVPSS TLCISHS 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 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 14 S C 0.000 174.599 174.600 -0.001 0.000 1.055 14 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 14 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 15 G N 1.879 110.677 108.800 -0.002 0.000 3.432 15 G HA2 -0.148 3.813 3.960 0.001 0.000 0.188 15 G HA3 -0.148 3.812 3.960 0.001 0.000 0.188 15 G C -1.191 173.707 174.900 -0.004 0.000 2.301 15 G CA 0.224 45.324 45.100 -0.001 0.000 1.337 15 G HN 0.126 8.414 8.290 -0.003 0.000 0.406 16 G N -0.624 108.171 108.800 -0.008 0.000 2.617 16 G HA2 0.181 4.135 3.960 -0.011 0.000 0.305 16 G HA3 0.181 4.135 3.960 -0.010 0.000 0.305 16 G C -2.771 172.116 174.900 -0.022 0.000 1.436 16 G CA 0.430 45.523 45.100 -0.012 0.000 1.036 16 G HN -0.327 7.956 8.290 -0.010 0.000 0.589 17 C N 1.318 120.604 119.300 -0.023 0.000 2.482 17 C HA 0.851 5.460 4.460 -0.042 -0.174 0.317 17 C C -1.681 173.291 174.990 -0.031 0.000 1.197 17 C CA -2.532 56.466 59.018 -0.032 0.000 1.432 17 C CB 2.950 30.672 27.740 -0.030 0.000 2.062 17 C HN 0.017 8.236 8.230 -0.019 0.000 0.471 18 E N 2.927 123.103 120.200 -0.039 0.000 2.288 18 E HA 0.375 4.709 4.350 -0.027 0.000 0.268 18 E C -1.816 174.760 176.600 -0.040 0.000 0.885 18 E CA -1.937 54.442 56.400 -0.035 0.000 0.767 18 E CB 3.782 33.462 29.700 -0.034 0.000 1.220 18 E HN 0.143 8.473 8.360 -0.051 0.000 0.427 19 L N 3.491 124.695 121.223 -0.032 0.000 2.367 19 L HA 0.007 4.326 4.340 -0.035 0.000 0.275 19 L C -0.348 176.501 176.870 -0.036 0.000 1.129 19 L CA 0.011 54.832 54.840 -0.032 0.000 0.839 19 L CB -0.019 42.026 42.059 -0.023 0.000 1.133 19 L HN 0.216 8.430 8.230 -0.026 0.000 0.453 20 T N 3.200 117.729 114.554 -0.042 0.000 2.900 20 T HA 0.320 4.647 4.350 -0.039 0.000 0.303 20 T C -2.152 172.524 174.700 -0.041 0.000 1.142 20 T CA -1.993 60.079 62.100 -0.046 0.000 1.007 20 T CB 2.495 71.323 68.868 -0.067 0.000 1.156 20 T HN 0.253 8.356 8.240 -0.043 0.112 0.490 21 V N 1.585 121.477 119.914 -0.037 0.000 2.495 21 V HA 0.859 5.115 4.120 -0.027 -0.152 0.298 21 V C -0.989 175.086 176.094 -0.032 0.000 1.031 21 V CA -2.689 59.594 62.300 -0.029 0.000 0.871 21 V CB 2.746 34.557 31.823 -0.020 0.000 0.988 21 V HN 0.180 8.348 8.190 -0.037 0.000 0.432 22 V N 1.009 120.908 119.914 -0.026 0.000 2.521 22 V HA 0.139 4.405 4.120 -0.039 -0.170 0.286 22 V C 0.627 176.715 176.094 -0.011 0.000 1.034 22 V CA -0.106 62.181 62.300 -0.022 0.000 1.045 22 V CB 0.219 32.039 31.823 -0.006 0.000 0.974 22 V HN -0.322 7.855 8.190 -0.020 0.000 0.480 23 L N 5.083 126.297 121.223 -0.014 0.000 2.313 23 L HA -0.077 4.259 4.340 -0.007 0.000 0.214 23 L C 0.117 176.992 176.870 0.009 0.000 1.119 23 L CA 1.131 55.967 54.840 -0.007 0.000 0.809 23 L CB -0.526 41.523 42.059 -0.015 0.000 0.933 23 L HN 0.503 8.652 8.230 -0.025 0.066 0.449 24 Q N -4.124 115.690 119.800 0.023 0.000 2.416 24 Q HA 0.171 4.532 4.340 0.036 0.000 0.281 24 Q C -2.088 173.959 176.000 0.078 0.000 1.067 24 Q CA -1.945 53.885 55.803 0.046 0.000 0.809 24 Q CB 3.246 32.016 28.738 0.054 0.000 1.418 24 Q HN -0.745 7.507 8.270 0.018 0.028 0.411 25 D N -0.352 120.094 120.400 0.077 0.000 2.399 25 D HA -0.158 4.642 4.640 0.095 -0.104 0.241 25 D C -1.288 175.118 176.300 0.177 0.000 1.133 25 D CA 0.923 54.980 54.000 0.095 0.000 0.890 25 D CB 0.525 41.354 40.800 0.048 0.000 1.201 25 D HN 0.155 8.559 8.370 0.057 0.000 0.432 26 F N 2.067 122.019 119.950 0.002 0.000 2.613 26 F HA 0.349 4.883 4.527 0.013 0.000 0.310 26 F C -2.631 173.176 175.800 0.013 0.000 1.085 26 F CA -1.021 56.984 58.000 0.009 0.000 0.945 26 F CB 3.964 42.968 39.000 0.006 0.000 1.298 26 F HN 0.631 8.914 8.300 0.192 0.131 0.455 27 S N 3.458 118.728 115.700 -0.717 0.000 2.521 27 S HA 0.363 4.774 4.470 -0.098 0.000 0.295 27 S C -1.356 173.022 174.600 -0.369 0.000 1.098 27 S CA -1.729 56.248 58.200 -0.373 0.000 0.999 27 S CB 2.298 65.313 63.200 -0.309 0.000 1.034 27 S HN -0.034 7.265 8.310 -1.685 0.000 0.483 28 A N 5.182 128.014 122.820 0.020 0.000 2.422 28 A HA -0.273 4.388 4.320 0.374 -0.117 0.278 28 A C -0.802 176.860 177.584 0.129 0.000 1.181 28 A CA 2.066 54.208 52.037 0.175 0.000 0.866 28 A CB -0.207 18.871 19.000 0.129 0.000 1.113 28 A HN 0.451 8.639 8.150 0.038 -0.015 0.523 29 A N -4.211 118.741 122.820 0.220 0.000 2.076 29 A HA 0.084 4.423 4.320 0.032 0.000 0.163 29 A C -0.958 176.665 177.584 0.064 0.000 2.134 29 A CA 0.152 52.265 52.037 0.126 0.000 1.550 29 A CB 0.929 20.014 19.000 0.143 0.000 1.518 29 A HN 0.309 8.573 8.150 0.261 0.042 0.301 30 H N -0.806 118.323 119.070 0.097 0.000 2.649 30 H HA 0.315 4.909 4.556 0.063 0.000 0.337 30 H C 1.069 176.435 175.328 0.062 0.000 1.282 30 H CA -1.709 54.386 56.048 0.077 0.000 1.333 30 H CB 1.375 31.190 29.762 0.089 0.000 1.787 30 H HN -0.693 8.112 8.280 0.582 -0.176 0.632 31 S N 1.386 117.204 115.700 0.196 0.000 2.377 31 S HA -0.279 4.244 4.470 0.087 0.000 0.224 31 S C 0.106 174.765 174.600 0.098 0.000 1.042 31 S CA 2.621 60.890 58.200 0.114 0.000 1.086 31 S CB 0.088 63.343 63.200 0.093 0.000 0.995 31 S HN 0.328 8.772 8.310 0.225 0.000 0.428 32 S N -1.114 114.642 115.700 0.093 0.000 2.667 32 S HA 0.070 4.570 4.470 0.049 0.000 0.251 32 S C -1.240 173.394 174.600 0.057 0.000 1.075 32 S CA -0.508 57.727 58.200 0.057 0.000 1.130 32 S CB -0.933 62.286 63.200 0.032 0.000 0.795 32 S HN 0.022 8.396 8.310 0.107 0.000 0.462 33 E N 1.136 121.399 120.200 0.105 0.000 2.227 33 E HA 0.206 4.609 4.350 0.089 0.000 0.268 33 E C -1.219 175.455 176.600 0.123 0.000 0.990 33 E CA -0.545 55.936 56.400 0.134 0.000 0.856 33 E CB 2.988 32.839 29.700 0.252 0.000 1.159 33 E HN -0.684 7.654 8.360 0.126 0.097 0.401 34 L N -4.702 116.607 121.223 0.145 0.000 2.600 34 L HA 0.338 4.734 4.340 0.094 0.000 0.257 34 L C -1.713 175.251 176.870 0.157 0.000 1.048 34 L CA -1.693 53.215 54.840 0.114 0.000 0.869 34 L CB 2.329 44.428 42.059 0.066 0.000 1.482 34 L HN -0.409 7.932 8.230 0.184 0.000 0.408 35 S N 0.293 116.051 115.700 0.096 0.000 2.452 35 S HA 0.414 5.150 4.470 0.121 -0.193 0.284 35 S C -0.622 174.029 174.600 0.085 0.000 1.171 35 S CA -0.560 57.691 58.200 0.085 0.000 1.064 35 S CB 0.762 63.978 63.200 0.026 0.000 0.967 35 S HN -0.051 8.299 8.310 0.066 0.000 0.484 36 I N -1.159 119.483 120.570 0.120 0.000 2.957 36 I HA 0.438 4.641 4.170 0.056 0.000 0.310 36 I C -1.651 174.511 176.117 0.076 0.000 1.063 36 I CA -2.426 58.926 61.300 0.086 0.000 1.033 36 I CB 2.817 40.867 38.000 0.084 0.000 1.230 36 I HN 0.980 9.171 8.210 0.179 0.126 0.447 37 Q N -0.620 119.209 119.800 0.048 0.000 2.397 37 Q HA 0.493 4.861 4.340 0.046 0.000 0.275 37 Q C -1.480 174.537 176.000 0.029 0.000 1.090 37 Q CA -1.435 54.390 55.803 0.037 0.000 0.809 37 Q CB 3.910 32.662 28.738 0.023 0.000 1.362 37 Q HN 0.085 8.673 8.270 0.037 -0.296 0.431 38 V N 4.158 124.089 119.914 0.027 0.000 2.493 38 V HA -0.491 3.851 4.120 0.017 -0.212 0.292 38 V C 0.571 176.671 176.094 0.010 0.000 1.016 38 V CA 1.556 63.867 62.300 0.018 0.000 1.097 38 V CB -0.107 31.726 31.823 0.018 0.000 0.947 38 V HN -0.145 8.365 8.190 0.031 -0.301 0.479 39 G N 7.083 115.886 108.800 0.004 0.000 2.316 39 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.203 39 G HA3 -0.288 3.673 3.960 0.002 0.000 0.203 39 G C -1.534 173.365 174.900 -0.001 0.000 0.999 39 G CA -0.378 44.722 45.100 0.001 0.000 0.649 39 G HN 0.546 8.837 8.290 0.002 0.000 0.489 40 Q N 0.865 120.665 119.800 0.000 0.000 2.396 40 Q HA 0.150 4.488 4.340 -0.002 0.000 0.221 40 Q C -1.389 174.606 176.000 -0.008 0.000 1.025 40 Q CA -0.448 55.353 55.803 -0.002 0.000 0.946 40 Q CB 0.993 29.733 28.738 0.002 0.000 1.224 40 Q HN -0.581 7.632 8.270 0.004 0.060 0.539 41 T N 0.917 115.465 114.554 -0.010 0.000 2.812 41 T HA 0.577 5.064 4.350 -0.020 -0.149 0.282 41 T C -0.867 173.821 174.700 -0.019 0.000 0.990 41 T CA -0.320 61.770 62.100 -0.016 0.000 0.960 41 T CB 1.183 70.042 68.868 -0.015 0.000 0.948 41 T HN 0.047 8.283 8.240 -0.008 0.000 0.438 42 V N 5.103 125.001 119.914 -0.027 0.000 2.932 42 V HA 0.224 4.328 4.120 -0.026 0.000 0.307 42 V C -2.015 174.052 176.094 -0.044 0.000 1.147 42 V CA -1.966 60.315 62.300 -0.032 0.000 0.951 42 V CB 5.167 36.971 31.823 -0.030 0.000 1.031 42 V HN 0.992 9.163 8.190 -0.031 0.000 0.426 43 E N 6.230 126.404 120.200 -0.042 0.000 2.257 43 E HA 0.348 4.818 4.350 -0.049 -0.149 0.278 43 E C -0.189 176.369 176.600 -0.070 0.000 1.049 43 E CA -0.940 55.431 56.400 -0.050 0.000 0.876 43 E CB 0.273 29.950 29.700 -0.039 0.000 1.035 43 E HN 0.086 8.425 8.360 -0.035 0.000 0.419 44 L N 1.295 122.466 121.223 -0.087 0.000 2.461 44 L HA 0.089 4.399 4.340 -0.143 -0.056 0.272 44 L C 0.384 177.186 176.870 -0.114 0.000 1.197 44 L CA 0.422 55.187 54.840 -0.125 0.000 0.836 44 L CB 0.004 41.973 42.059 -0.150 0.000 1.105 44 L HN 0.681 8.792 8.230 -0.077 0.074 0.477 45 L N -0.453 120.684 121.223 -0.144 0.000 2.034 45 L HA -0.194 4.099 4.340 -0.080 0.000 0.203 45 L C 0.922 177.732 176.870 -0.100 0.000 1.074 45 L CA 3.092 57.864 54.840 -0.112 0.000 0.748 45 L CB -0.229 41.758 42.059 -0.121 0.000 0.905 45 L HN 0.656 8.773 8.230 -0.189 0.000 0.439 46 E N -3.119 116.993 120.200 -0.147 0.000 2.549 46 E HA 0.158 4.480 4.350 -0.047 0.000 0.200 46 E C -1.403 175.135 176.600 -0.104 0.000 0.732 46 E CA -1.901 54.448 56.400 -0.086 0.000 0.987 46 E CB 2.530 32.218 29.700 -0.020 0.000 1.810 46 E HN -0.362 7.857 8.360 -0.235 0.000 0.377 47 R N -4.055 116.437 120.500 -0.014 0.000 2.912 47 R HA 0.458 4.770 4.340 -0.047 0.000 0.262 47 R C -1.909 174.505 176.300 0.190 0.000 1.057 47 R CA -2.743 53.370 56.100 0.023 0.000 0.981 47 R CB 1.232 31.558 30.300 0.044 0.000 1.201 47 R HN 0.266 8.566 8.270 0.051 0.000 0.484 48 P HA 0.434 5.443 4.420 0.885 -0.058 0.249 48 P C -0.782 176.663 177.300 0.240 0.000 1.544 48 P CA -0.335 63.026 63.100 0.435 0.000 0.932 48 P CB 0.226 32.141 31.700 0.357 0.000 1.524 49 S N 0.305 116.109 115.700 0.173 0.000 2.355 49 S HA -0.189 4.308 4.470 0.045 0.000 0.222 49 S C 0.930 175.559 174.600 0.048 0.000 1.031 49 S CA 2.856 61.103 58.200 0.079 0.000 0.993 49 S CB 0.062 63.298 63.200 0.060 0.000 0.859 49 S HN 0.088 8.409 8.310 0.193 0.105 0.453 50 E N -0.593 119.648 120.200 0.069 0.000 2.112 50 E HA -0.152 4.180 4.350 -0.029 0.000 0.190 50 E C 0.242 176.756 176.600 -0.145 0.000 0.979 50 E CA 0.876 57.263 56.400 -0.022 0.000 0.814 50 E CB 0.358 30.058 29.700 -0.000 0.000 0.762 50 E HN 0.126 8.575 8.360 0.149 0.000 0.460 51 R N -0.072 120.303 120.500 -0.208 0.000 2.439 51 R HA 0.409 4.525 4.340 -0.373 0.000 0.310 51 R C -2.744 173.496 176.300 -0.100 0.000 0.955 51 R CA -3.642 52.170 56.100 -0.481 0.000 0.853 51 R CB 1.682 30.998 30.300 -1.640 0.000 1.171 51 R HN -0.207 8.079 8.270 0.025 0.000 0.449 52 P HA 0.239 4.863 4.420 0.167 -0.103 0.295 52 P C -0.308 177.086 177.300 0.157 0.000 1.354 52 P CA -0.746 62.414 63.100 0.100 0.000 0.814 52 P CB 0.460 32.183 31.700 0.038 0.000 0.935 53 G N 3.899 112.861 108.800 0.271 0.000 2.205 53 G HA2 -0.192 3.862 3.960 0.156 0.000 0.180 53 G HA3 -0.192 3.851 3.960 0.138 0.000 0.180 53 G C -1.402 173.636 174.900 0.229 0.000 1.004 53 G CA -0.246 44.972 45.100 0.196 0.000 0.670 53 G HN 0.388 8.888 8.290 0.350 0.000 0.496 54 W N -0.365 120.930 121.300 -0.007 0.000 2.655 54 W HA 0.386 5.064 4.660 -0.071 -0.061 0.358 54 W C -2.573 173.918 176.519 -0.047 0.000 1.100 54 W CA -3.476 53.841 57.345 -0.048 0.000 1.195 54 W CB 1.326 30.753 29.460 -0.055 0.000 1.403 54 W HN -0.843 7.684 8.180 0.579 0.000 0.589 55 C N -0.685 118.354 119.300 -0.435 0.000 3.285 55 C HA 0.180 4.153 4.460 -0.812 0.000 0.325 55 C C -2.323 172.298 174.990 -0.616 0.000 1.304 55 C CA -0.913 57.752 59.018 -0.589 0.000 1.319 55 C CB 3.915 31.486 27.740 -0.282 0.000 1.640 55 C HN 0.860 8.821 8.230 -0.279 0.102 0.477 56 L N 1.811 122.696 121.223 -0.565 0.000 2.322 56 L HA 0.381 4.550 4.340 -0.426 -0.084 0.269 56 L C -1.014 175.701 176.870 -0.259 0.000 1.012 56 L CA -1.318 53.265 54.840 -0.429 0.000 0.815 56 L CB 2.401 44.195 42.059 -0.443 0.000 1.295 56 L HN 0.633 8.546 8.230 -0.529 0.000 0.438 57 V N -3.899 115.900 119.914 -0.191 0.000 2.569 57 V HA 0.358 4.406 4.120 -0.120 0.000 0.301 57 V C -2.129 173.914 176.094 -0.085 0.000 1.044 57 V CA -1.532 60.694 62.300 -0.123 0.000 0.874 57 V CB 2.339 34.102 31.823 -0.100 0.000 1.002 57 V HN 0.319 8.271 8.190 -0.194 0.121 0.424 58 R N 6.089 126.548 120.500 -0.069 0.000 2.670 58 R HA 0.826 5.317 4.340 -0.040 -0.175 0.289 58 R C -1.816 174.464 176.300 -0.033 0.000 0.965 58 R CA -1.599 54.474 56.100 -0.047 0.000 0.899 58 R CB 4.169 34.441 30.300 -0.048 0.000 1.173 58 R HN 1.027 9.115 8.270 -0.073 0.139 0.456 59 T N 1.278 115.820 114.554 -0.021 0.000 2.797 59 T HA 0.374 4.714 4.350 -0.018 0.000 0.279 59 T C -0.533 174.160 174.700 -0.012 0.000 0.991 59 T CA -1.444 60.647 62.100 -0.015 0.000 0.979 59 T CB 2.081 70.944 68.868 -0.008 0.000 0.943 59 T HN 0.738 8.846 8.240 -0.018 0.121 0.444 60 T N 7.909 122.456 114.554 -0.012 0.000 2.959 60 T HA 0.162 4.506 4.350 -0.009 0.000 0.254 60 T C 0.493 175.189 174.700 -0.007 0.000 1.003 60 T CA -0.041 62.053 62.100 -0.010 0.000 0.950 60 T CB 0.418 69.279 68.868 -0.012 0.000 1.090 60 T HN 0.669 8.901 8.240 -0.013 0.000 0.503 61 E N 0.657 120.853 120.200 -0.007 0.000 2.403 61 E HA 0.001 4.348 4.350 -0.005 0.000 0.188 61 E C -0.489 176.109 176.600 -0.004 0.000 1.056 61 E CA -0.016 56.380 56.400 -0.005 0.000 0.892 61 E CB 0.306 30.003 29.700 -0.006 0.000 1.049 61 E HN -0.047 8.308 8.360 -0.008 0.000 0.465 62 R N -0.313 120.185 120.500 -0.003 0.000 2.625 62 R HA 0.223 4.563 4.340 -0.001 0.000 0.286 62 R C -2.089 174.211 176.300 -0.001 0.000 1.406 62 R CA -0.886 55.213 56.100 -0.001 0.000 1.052 62 R CB 1.641 31.941 30.300 -0.000 0.000 1.203 62 R HN -0.308 7.852 8.270 -0.004 0.107 0.502 63 S N 4.063 119.763 115.700 -0.000 0.000 2.499 63 S HA 0.257 4.796 4.470 -0.000 -0.070 0.275 63 S C -0.920 173.681 174.600 0.001 0.000 1.257 63 S CA -1.508 56.692 58.200 0.000 0.000 1.050 63 S CB 0.186 63.386 63.200 -0.000 0.000 0.937 63 S HN 0.070 8.379 8.310 -0.001 0.000 0.490 64 P HA 0.315 4.736 4.420 0.001 0.000 0.278 64 P C -2.052 175.249 177.300 0.001 0.000 1.238 64 P CA -1.663 61.438 63.100 0.002 0.000 0.794 64 P CB -0.775 30.927 31.700 0.003 0.000 0.955 65 P HA -0.049 4.571 4.420 -0.003 -0.202 0.272 65 P C -1.466 175.833 177.300 -0.000 0.000 1.243 65 P CA -0.071 63.027 63.100 -0.002 0.000 0.803 65 P CB 0.705 32.402 31.700 -0.005 0.000 0.974 66 Q N -1.505 118.294 119.800 -0.003 0.000 2.456 66 Q HA 0.358 4.701 4.340 0.004 0.000 0.284 66 Q C -2.185 173.811 176.000 -0.007 0.000 1.061 66 Q CA -1.411 54.393 55.803 0.001 0.000 0.799 66 Q CB 4.480 33.222 28.738 0.006 0.000 1.445 66 Q HN -0.042 8.224 8.270 -0.006 0.000 0.411 67 E N -0.028 120.169 120.200 -0.004 0.000 2.340 67 E HA 0.853 5.327 4.350 -0.033 -0.143 0.273 67 E C -1.590 175.000 176.600 -0.017 0.000 0.891 67 E CA -1.829 54.559 56.400 -0.020 0.000 0.757 67 E CB 4.152 33.839 29.700 -0.023 0.000 1.231 67 E HN 0.182 8.545 8.360 0.006 0.000 0.439 68 G N -0.982 107.789 108.800 -0.049 0.000 2.725 68 G HA2 0.403 4.548 3.960 -0.010 0.000 0.288 68 G HA3 0.403 4.338 3.960 -0.041 0.000 0.288 68 G C -2.463 172.356 174.900 -0.136 0.000 1.399 68 G CA -1.550 43.518 45.100 -0.053 0.000 0.859 68 G HN 0.581 8.732 8.290 -0.073 0.094 0.479 69 L N -0.406 120.716 121.223 -0.168 0.000 2.493 69 L HA 0.464 4.610 4.340 -0.324 0.000 0.265 69 L C -1.201 175.428 176.870 -0.402 0.000 0.954 69 L CA 0.173 54.854 54.840 -0.266 0.000 0.844 69 L CB 4.066 46.009 42.059 -0.193 0.000 1.302 69 L HN 0.318 8.481 8.230 -0.111 0.000 0.405 70 V N -2.254 117.410 119.914 -0.418 0.000 3.258 70 V HA 0.586 4.334 4.120 -0.619 0.000 0.298 70 V C -3.493 172.449 176.094 -0.253 0.000 1.489 70 V CA -3.770 58.210 62.300 -0.534 0.000 1.062 70 V CB 1.345 32.700 31.823 -0.780 0.000 1.116 70 V HN 0.912 8.877 8.190 -0.374 0.000 0.464 71 P HA 0.431 4.937 4.420 0.074 -0.041 0.282 71 P C 0.357 177.621 177.300 -0.060 0.000 1.259 71 P CA -1.799 61.283 63.100 -0.029 0.000 0.826 71 P CB 1.330 33.033 31.700 0.005 0.000 1.064 72 S N 1.914 117.605 115.700 -0.016 0.000 2.423 72 S HA -0.415 4.084 4.470 -0.072 -0.072 0.238 72 S C 2.378 176.941 174.600 -0.063 0.000 1.028 72 S CA 3.459 61.630 58.200 -0.049 0.000 1.000 72 S CB -0.346 62.833 63.200 -0.036 0.000 0.797 72 S HN 0.770 9.040 8.310 0.054 0.072 0.487 73 S N 0.771 116.443 115.700 -0.046 0.000 2.400 73 S HA -0.163 4.278 4.470 -0.047 0.000 0.232 73 S C 1.145 175.727 174.600 -0.031 0.000 1.025 73 S CA 2.671 60.849 58.200 -0.037 0.000 0.993 73 S CB 0.228 63.420 63.200 -0.013 0.000 0.808 73 S HN 0.180 8.429 8.310 -0.030 0.042 0.478 74 T N -3.756 110.770 114.554 -0.046 0.000 3.092 74 T HA 0.122 4.533 4.350 -0.012 -0.068 0.258 74 T C -1.479 173.182 174.700 -0.065 0.000 1.031 74 T CA -0.565 61.511 62.100 -0.040 0.000 0.925 74 T CB 0.869 69.710 68.868 -0.044 0.000 1.036 74 T HN 0.106 8.162 8.240 -0.065 0.145 0.544 75 L N -0.233 120.943 121.223 -0.079 0.000 2.436 75 L HA 0.269 4.563 4.340 -0.077 0.000 0.268 75 L C -0.997 175.831 176.870 -0.070 0.000 0.974 75 L CA -0.878 53.909 54.840 -0.088 0.000 0.826 75 L CB 3.916 45.896 42.059 -0.132 0.000 1.291 75 L HN -0.463 7.506 8.230 -0.075 0.216 0.406 76 C N 4.094 123.359 119.300 -0.058 0.000 2.592 76 C HA -0.120 4.315 4.460 -0.042 0.000 0.408 76 C C -1.148 173.816 174.990 -0.044 0.000 1.436 76 C CA 1.885 60.877 59.018 -0.045 0.000 1.595 76 C CB -0.054 27.665 27.740 -0.035 0.000 2.487 76 C HN 0.344 8.438 8.230 -0.057 0.102 0.610 77 I N 1.707 122.256 120.570 -0.035 0.000 3.322 77 I HA 0.362 4.528 4.170 -0.007 0.000 0.313 77 I C -1.333 174.791 176.117 0.013 0.000 1.129 77 I CA -1.515 59.779 61.300 -0.010 0.000 0.963 77 I CB 2.659 40.654 38.000 -0.008 0.000 1.273 77 I HN -0.065 8.121 8.210 -0.040 0.000 0.473 78 S N 2.692 118.428 115.700 0.060 0.000 2.891 78 S HA -0.065 4.432 4.470 0.045 0.000 0.247 78 S C -0.032 174.662 174.600 0.158 0.000 1.063 78 S CA 0.291 58.535 58.200 0.072 0.000 0.857 78 S CB 0.808 64.038 63.200 0.051 0.000 0.800 78 S HN 0.049 8.412 8.310 0.087 0.000 0.540 79 H N 0.521 119.595 119.070 0.007 0.000 3.946 79 H HA -0.066 4.501 4.556 0.017 0.000 0.278 79 H C -0.729 174.605 175.328 0.009 0.000 0.686 79 H CA -0.047 56.009 56.048 0.012 0.000 0.799 79 H CB 0.242 30.011 29.762 0.012 0.000 1.299 79 H HN -0.066 8.338 8.280 0.206 0.000 0.310 80 S N 0.000 115.675 115.700 -0.042 0.000 2.498 80 S HA 0.000 4.475 4.470 0.008 0.000 0.327 80 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 80 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 80 S HN 0.000 8.221 8.310 -0.149 0.000 0.517