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 2o30_1_A DATA FIRST_RESID 5 DATA SEQUENCE AKYTWDQELN EINIQFPVTX XXDSSAIKIR XVGKKICVKN QGEIVIDGEL DATA SEQUENCE LHEVDVSSLW WVINGDVVDV NVTKKRNEWW DSLLV 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 5 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 5 A C 0.000 177.540 177.584 -0.073 0.000 1.274 5 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 5 A CB 0.000 18.924 19.000 -0.127 0.000 0.831 6 K N 0.316 120.670 120.400 -0.075 0.000 2.361 6 K HA 0.279 4.598 4.320 -0.001 0.000 0.194 6 K C -0.194 176.521 176.600 0.192 0.000 1.032 6 K CA 1.079 57.404 56.287 0.063 0.000 1.048 6 K CB 0.322 32.884 32.500 0.104 0.000 0.842 6 K HN 0.799 9.049 8.250 -0.000 0.000 0.526 7 Y N -1.936 118.421 120.300 0.096 0.000 2.689 7 Y HA 0.435 4.985 4.550 0.000 0.000 0.333 7 Y C -0.766 175.241 175.900 0.178 0.000 1.208 7 Y CA -1.524 56.676 58.100 0.167 0.000 1.055 7 Y CB 0.834 39.388 38.460 0.157 0.000 1.304 7 Y HN -0.104 8.176 8.280 -0.000 0.000 0.455 8 T N -1.240 113.529 114.554 0.357 0.000 2.907 8 T HA 0.788 5.138 4.350 -0.001 0.000 0.290 8 T C -1.271 173.751 174.700 0.537 0.000 1.066 8 T CA -0.585 61.692 62.100 0.294 0.000 1.012 8 T CB 2.499 71.433 68.868 0.110 0.000 1.184 8 T HN 1.381 9.621 8.240 -0.000 0.000 0.522 9 W N 1.168 122.589 121.300 0.201 0.000 3.074 9 W HA 0.670 5.329 4.660 -0.002 0.000 0.332 9 W C -2.037 174.542 176.519 0.099 0.000 1.253 9 W CA -1.063 56.384 57.345 0.170 0.000 1.180 9 W CB 0.533 30.120 29.460 0.211 0.000 1.445 9 W HN 0.995 9.175 8.180 -0.000 0.000 0.573 10 D N -0.145 120.311 120.400 0.093 0.000 2.677 10 D HA 0.520 5.159 4.640 -0.001 0.000 0.298 10 D C -1.287 175.075 176.300 0.104 0.000 1.250 10 D CA -0.659 53.242 54.000 -0.164 0.000 0.888 10 D CB 1.904 42.635 40.800 -0.115 0.000 1.397 10 D HN 0.564 8.934 8.370 -0.000 0.000 0.461 11 Q N -1.008 118.822 119.800 0.049 0.000 2.435 11 Q HA 0.504 4.843 4.340 -0.001 0.000 0.282 11 Q C -1.309 174.810 176.000 0.199 0.000 1.020 11 Q CA -1.049 54.846 55.803 0.153 0.000 0.820 11 Q CB 2.499 31.392 28.738 0.259 0.000 1.436 11 Q HN 0.464 8.734 8.270 -0.000 0.000 0.395 12 E N 1.133 121.439 120.200 0.176 0.000 2.259 12 E HA 0.180 4.529 4.350 -0.001 0.000 0.257 12 E C 0.476 177.150 176.600 0.124 0.000 0.998 12 E CA -0.771 55.762 56.400 0.222 0.000 0.866 12 E CB 1.519 31.274 29.700 0.093 0.000 1.220 12 E HN 0.647 9.007 8.360 -0.000 0.000 0.415 13 L N 1.927 123.079 121.223 -0.119 0.000 2.081 13 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 13 L C 1.288 177.965 176.870 -0.323 0.000 1.080 13 L CA 2.068 56.521 54.840 -0.644 0.000 0.754 13 L CB -0.418 41.246 42.059 -0.657 0.000 0.893 13 L HN 0.528 8.758 8.230 -0.000 0.000 0.433 14 N N -1.922 116.683 118.700 -0.158 0.000 2.187 14 N HA 0.091 4.830 4.740 -0.001 0.000 0.212 14 N C -0.469 174.999 175.510 -0.071 0.000 1.152 14 N CA -0.056 52.935 53.050 -0.099 0.000 0.872 14 N CB 0.390 38.837 38.487 -0.067 0.000 1.025 14 N HN 0.447 8.827 8.380 -0.000 0.000 0.514 15 E N 0.108 120.257 120.200 -0.084 0.000 2.366 15 E HA 0.425 4.774 4.350 -0.001 0.000 0.278 15 E C -1.067 175.463 176.600 -0.117 0.000 0.923 15 E CA -0.751 55.608 56.400 -0.069 0.000 0.761 15 E CB 2.330 32.026 29.700 -0.005 0.000 1.231 15 E HN -0.062 8.298 8.360 -0.000 0.000 0.443 16 I N 2.231 122.720 120.570 -0.135 0.000 2.441 16 I HA 0.360 4.529 4.170 -0.001 0.000 0.295 16 I C -0.649 175.490 176.117 0.037 0.000 0.994 16 I CA -0.730 60.501 61.300 -0.115 0.000 1.144 16 I CB 1.496 39.300 38.000 -0.326 0.000 1.314 16 I HN 0.439 8.649 8.210 -0.000 0.000 0.445 17 N N 6.995 125.774 118.700 0.133 0.000 2.314 17 N HA 0.603 5.342 4.740 -0.001 0.000 0.294 17 N C -0.914 174.732 175.510 0.227 0.000 1.029 17 N CA -0.372 52.769 53.050 0.150 0.000 0.845 17 N CB 2.993 41.553 38.487 0.123 0.000 1.321 17 N HN 0.408 8.788 8.380 -0.000 0.000 0.481 18 I N 1.698 122.388 120.570 0.200 0.000 2.545 18 I HA 0.285 4.454 4.170 -0.001 0.000 0.292 18 I C -0.722 175.533 176.117 0.231 0.000 1.040 18 I CA -0.700 60.757 61.300 0.260 0.000 1.068 18 I CB 1.971 40.079 38.000 0.179 0.000 1.251 18 I HN 0.206 8.416 8.210 -0.000 0.000 0.424 19 Q N 5.888 125.855 119.800 0.278 0.000 2.375 19 Q HA 0.779 5.119 4.340 -0.001 0.000 0.271 19 Q C -1.251 174.931 176.000 0.304 0.000 1.074 19 Q CA -0.574 55.328 55.803 0.164 0.000 0.808 19 Q CB 2.684 31.483 28.738 0.102 0.000 1.327 19 Q HN 0.519 8.789 8.270 -0.000 0.000 0.441 20 F N -1.465 118.536 119.950 0.085 0.000 2.693 20 F HA 0.844 5.370 4.527 -0.001 0.000 0.309 20 F C -3.034 172.790 175.800 0.040 0.000 1.129 20 F CA -2.604 55.443 58.000 0.078 0.000 0.948 20 F CB 1.112 40.162 39.000 0.083 0.000 1.315 20 F HN 0.270 8.570 8.300 -0.000 0.000 0.447 21 P HA 0.267 4.687 4.420 -0.000 0.000 0.282 21 P C -0.791 176.579 177.300 0.117 0.000 1.249 21 P CA -0.292 62.856 63.100 0.080 0.000 0.806 21 P CB 2.101 33.856 31.700 0.091 0.000 0.984 22 V N 3.451 123.381 119.914 0.027 0.000 2.530 22 V HA 0.212 4.332 4.120 -0.001 0.000 0.282 22 V C 1.219 177.352 176.094 0.065 0.000 1.048 22 V CA 0.639 62.969 62.300 0.049 0.000 0.997 22 V CB -0.153 31.676 31.823 0.010 0.000 0.987 22 V HN 1.125 9.315 8.190 -0.000 0.000 0.477 28 S N -1.586 114.142 115.700 0.047 0.000 2.847 28 S HA 0.150 4.619 4.470 -0.001 0.000 0.254 28 S C 0.504 175.153 174.600 0.081 0.000 1.039 28 S CA 0.254 58.493 58.200 0.066 0.000 1.113 28 S CB 0.024 63.256 63.200 0.054 0.000 1.092 28 S HN 0.297 8.607 8.310 -0.000 0.000 0.620 29 S N 0.207 115.943 115.700 0.060 0.000 2.663 29 S HA 0.632 5.102 4.470 -0.001 0.000 0.243 29 S C 1.464 176.084 174.600 0.032 0.000 1.009 29 S CA 0.101 58.333 58.200 0.054 0.000 0.988 29 S CB 0.512 63.735 63.200 0.039 0.000 0.896 29 S HN 0.574 8.884 8.310 -0.000 0.000 0.502 30 A N 1.868 124.709 122.820 0.035 0.000 1.930 30 A HA 0.287 4.607 4.320 -0.001 0.000 0.217 30 A C 0.848 178.421 177.584 -0.017 0.000 1.175 30 A CA 0.706 52.752 52.037 0.015 0.000 0.627 30 A CB -0.464 18.554 19.000 0.030 0.000 0.815 30 A HN 0.615 8.765 8.150 -0.000 0.000 0.443 31 I N 0.645 121.192 120.570 -0.038 0.000 2.304 31 I HA 0.200 4.369 4.170 -0.001 0.000 0.291 31 I C -0.452 175.535 176.117 -0.217 0.000 1.018 31 I CA -0.052 61.141 61.300 -0.177 0.000 1.260 31 I CB 1.285 39.044 38.000 -0.402 0.000 1.390 31 I HN 0.078 8.288 8.210 -0.000 0.000 0.475 32 K N 7.793 128.069 120.400 -0.206 0.000 2.413 32 K HA 0.681 5.000 4.320 -0.001 0.000 0.257 32 K C -1.058 175.415 176.600 -0.211 0.000 0.946 32 K CA -0.494 55.698 56.287 -0.158 0.000 0.823 32 K CB 2.195 34.638 32.500 -0.095 0.000 1.109 32 K HN 0.479 8.729 8.250 -0.000 0.000 0.427 33 I N 2.837 123.291 120.570 -0.193 0.000 2.499 33 I HA 0.448 4.618 4.170 -0.001 0.000 0.288 33 I C -0.309 175.772 176.117 -0.060 0.000 1.048 33 I CA -0.727 60.467 61.300 -0.177 0.000 1.062 33 I CB 2.004 39.832 38.000 -0.286 0.000 1.238 33 I HN 0.536 8.746 8.210 -0.000 0.000 0.426 37 G N 5.023 113.833 108.800 0.017 0.000 2.596 37 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.304 37 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.304 37 G C 0.650 175.562 174.900 0.020 0.000 1.189 37 G CA 0.989 46.099 45.100 0.016 0.000 0.986 37 G HN 0.746 9.036 8.290 -0.000 0.000 0.548 38 K N 0.834 121.236 120.400 0.004 0.000 2.367 38 K HA 0.121 4.441 4.320 -0.001 0.000 0.194 38 K C 0.407 176.997 176.600 -0.016 0.000 1.027 38 K CA -0.098 56.188 56.287 -0.001 0.000 1.075 38 K CB 0.249 32.728 32.500 -0.035 0.000 0.845 38 K HN 0.192 8.442 8.250 -0.000 0.000 0.529 39 K N 1.783 122.171 120.400 -0.020 0.000 2.368 39 K HA 0.177 4.496 4.320 -0.001 0.000 0.282 39 K C -0.202 176.378 176.600 -0.033 0.000 1.035 39 K CA 0.060 56.328 56.287 -0.032 0.000 0.973 39 K CB 0.988 33.470 32.500 -0.029 0.000 0.957 39 K HN 0.138 8.388 8.250 -0.000 0.000 0.474 40 I N 1.872 122.410 120.570 -0.054 0.000 2.533 40 I HA 0.240 4.409 4.170 -0.001 0.000 0.290 40 I C -1.400 174.659 176.117 -0.097 0.000 1.056 40 I CA -0.747 60.511 61.300 -0.070 0.000 1.057 40 I CB 1.508 39.459 38.000 -0.082 0.000 1.240 40 I HN 0.645 8.855 8.210 -0.000 0.000 0.423 41 C N 8.072 127.312 119.300 -0.100 0.000 2.397 41 C HA 0.781 5.240 4.460 -0.001 0.000 0.325 41 C C -1.059 173.835 174.990 -0.160 0.000 1.201 41 C CA -0.191 58.754 59.018 -0.120 0.000 1.377 41 C CB 0.661 28.348 27.740 -0.089 0.000 2.038 41 C HN 0.581 8.811 8.230 -0.000 0.000 0.457 42 V N 7.232 127.013 119.914 -0.221 0.000 2.483 42 V HA 0.569 4.689 4.120 -0.001 0.000 0.297 42 V C -0.403 175.496 176.094 -0.324 0.000 1.027 42 V CA -0.472 61.644 62.300 -0.308 0.000 0.855 42 V CB 1.703 33.269 31.823 -0.428 0.000 0.995 42 V HN 0.845 9.035 8.190 -0.000 0.000 0.424 43 K N 3.161 123.390 120.400 -0.285 0.000 2.375 43 K HA 0.574 4.894 4.320 -0.001 0.000 0.249 43 K C -1.060 175.407 176.600 -0.222 0.000 0.942 43 K CA -0.970 55.178 56.287 -0.231 0.000 0.806 43 K CB 2.555 34.969 32.500 -0.144 0.000 1.227 43 K HN 0.556 8.806 8.250 -0.000 0.000 0.430 44 N N 2.033 120.632 118.700 -0.169 0.000 2.504 44 N HA 0.056 4.795 4.740 -0.001 0.000 0.280 44 N C -0.948 174.539 175.510 -0.039 0.000 1.052 44 N CA -0.085 52.919 53.050 -0.077 0.000 0.887 44 N CB 0.812 39.284 38.487 -0.024 0.000 1.323 44 N HN 0.611 8.991 8.380 -0.000 0.000 0.509 45 Q N 2.392 122.179 119.800 -0.022 0.000 2.453 45 Q HA -0.233 4.106 4.340 -0.001 0.000 0.294 45 Q C 0.716 176.702 176.000 -0.023 0.000 1.295 45 Q CA 1.090 56.886 55.803 -0.012 0.000 0.853 45 Q CB -1.661 27.078 28.738 0.002 0.000 1.193 45 Q HN 1.112 9.382 8.270 -0.000 0.000 0.461 46 G N 0.067 108.845 108.800 -0.038 0.000 2.267 46 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.257 46 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.257 46 G C -0.033 174.837 174.900 -0.049 0.000 0.998 46 G CA 0.570 45.646 45.100 -0.040 0.000 0.620 46 G HN 0.519 8.809 8.290 -0.000 0.000 0.529 47 E N 0.773 120.942 120.200 -0.052 0.000 2.289 47 E HA 0.463 4.813 4.350 -0.001 0.000 0.278 47 E C 0.487 177.031 176.600 -0.093 0.000 1.032 47 E CA -0.790 55.575 56.400 -0.057 0.000 0.854 47 E CB 0.242 29.917 29.700 -0.042 0.000 1.046 47 E HN 0.374 8.734 8.360 -0.000 0.000 0.409 48 I N 5.071 125.590 120.570 -0.085 0.000 2.533 48 I HA -0.079 4.090 4.170 -0.001 0.000 0.284 48 I C 1.064 177.103 176.117 -0.130 0.000 1.109 48 I CA -0.216 61.017 61.300 -0.112 0.000 1.412 48 I CB 1.092 39.043 38.000 -0.082 0.000 1.396 48 I HN 0.538 8.748 8.210 -0.000 0.000 0.543 49 V N 7.245 127.025 119.914 -0.223 0.000 2.521 49 V HA 0.158 4.278 4.120 -0.001 0.000 0.239 49 V C 0.574 176.573 176.094 -0.159 0.000 1.053 49 V CA 0.892 63.043 62.300 -0.248 0.000 1.073 49 V CB 0.088 31.530 31.823 -0.636 0.000 0.746 49 V HN 0.506 8.696 8.190 -0.000 0.000 0.476 50 I N 0.335 120.750 120.570 -0.258 0.000 2.619 50 I HA 0.494 4.664 4.170 -0.001 0.000 0.292 50 I C -1.622 174.390 176.117 -0.176 0.000 1.100 50 I CA -0.382 60.773 61.300 -0.241 0.000 1.043 50 I CB 2.454 40.199 38.000 -0.425 0.000 1.239 50 I HN 0.058 8.268 8.210 -0.000 0.000 0.420 51 D N 4.321 124.649 120.400 -0.119 0.000 2.328 51 D HA 0.635 5.274 4.640 -0.001 0.000 0.243 51 D C -0.513 175.742 176.300 -0.076 0.000 1.324 51 D CA 0.002 53.946 54.000 -0.093 0.000 0.966 51 D CB 1.267 42.024 40.800 -0.071 0.000 1.324 51 D HN 0.792 9.162 8.370 -0.000 0.000 0.549 52 G N 1.749 110.497 108.800 -0.086 0.000 2.578 52 G HA2 0.458 4.418 3.960 -0.001 0.000 0.302 52 G HA3 0.458 4.418 3.960 -0.001 0.000 0.302 52 G C -1.477 173.377 174.900 -0.076 0.000 1.243 52 G CA -0.668 44.388 45.100 -0.074 0.000 0.843 52 G HN 0.244 8.534 8.290 -0.000 0.000 0.486 53 E N -0.130 120.022 120.200 -0.081 0.000 2.224 53 E HA 0.547 4.896 4.350 -0.001 0.000 0.265 53 E C -0.391 176.145 176.600 -0.106 0.000 0.878 53 E CA -0.646 55.704 56.400 -0.083 0.000 0.759 53 E CB 1.642 31.291 29.700 -0.085 0.000 1.164 53 E HN 0.403 8.763 8.360 -0.000 0.000 0.414 54 L N 4.623 125.797 121.223 -0.082 0.000 2.467 54 L HA 0.013 4.352 4.340 -0.001 0.000 0.270 54 L C 1.498 178.195 176.870 -0.288 0.000 1.205 54 L CA -0.209 54.590 54.840 -0.068 0.000 0.828 54 L CB 0.340 42.470 42.059 0.118 0.000 1.101 54 L HN 0.765 8.995 8.230 -0.000 0.000 0.479 55 L N 1.973 122.877 121.223 -0.532 0.000 2.046 55 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 55 L C 0.799 176.910 176.870 -1.265 0.000 1.077 55 L CA 1.837 56.134 54.840 -0.905 0.000 0.747 55 L CB -0.397 41.065 42.059 -0.995 0.000 0.896 55 L HN 0.527 8.757 8.230 -0.000 0.000 0.432 56 H N -1.353 117.031 119.070 -1.143 0.000 2.941 56 H HA 0.374 4.930 4.556 -0.001 0.000 0.344 56 H C -0.573 174.634 175.328 -0.202 0.000 1.235 56 H CA -1.023 54.630 56.048 -0.658 0.000 1.149 56 H CB 0.689 30.007 29.762 -0.740 0.000 1.885 56 H HN 0.041 8.321 8.280 -0.000 0.000 0.558 57 E N 1.245 121.513 120.200 0.113 0.000 2.392 57 E HA 0.288 4.638 4.350 -0.001 0.000 0.264 57 E C -0.131 176.621 176.600 0.253 0.000 1.024 57 E CA -0.236 56.249 56.400 0.142 0.000 0.903 57 E CB 1.125 30.876 29.700 0.085 0.000 0.963 57 E HN 0.301 8.661 8.360 -0.000 0.000 0.432 58 V N -0.637 119.400 119.914 0.205 0.000 3.046 58 V HA 0.337 4.457 4.120 -0.001 0.000 0.316 58 V C -0.340 175.823 176.094 0.114 0.000 1.104 58 V CA -1.188 61.224 62.300 0.186 0.000 1.006 58 V CB 1.999 33.936 31.823 0.190 0.000 1.058 58 V HN 0.503 8.693 8.190 -0.000 0.000 0.440 59 D N 1.493 121.949 120.400 0.093 0.000 2.383 59 D HA 0.223 4.863 4.640 -0.001 0.000 0.245 59 D C 1.012 177.357 176.300 0.075 0.000 1.263 59 D CA 0.162 54.204 54.000 0.071 0.000 0.936 59 D CB 1.004 41.838 40.800 0.056 0.000 1.053 59 D HN 0.397 8.767 8.370 -0.000 0.000 0.507 60 V N 3.318 123.275 119.914 0.072 0.000 2.469 60 V HA -0.267 3.852 4.120 -0.001 0.000 0.251 60 V C 2.509 178.653 176.094 0.083 0.000 1.064 60 V CA 2.108 64.454 62.300 0.076 0.000 1.066 60 V CB -0.712 31.149 31.823 0.063 0.000 0.667 60 V HN 0.704 8.894 8.190 -0.000 0.000 0.461 61 S N 0.916 116.659 115.700 0.070 0.000 2.442 61 S HA -0.173 4.296 4.470 -0.001 0.000 0.236 61 S C 1.951 176.601 174.600 0.083 0.000 1.007 61 S CA 1.510 59.752 58.200 0.070 0.000 0.965 61 S CB -0.550 62.679 63.200 0.048 0.000 0.773 61 S HN 0.759 9.069 8.310 -0.000 0.000 0.504 62 S N 0.632 116.383 115.700 0.084 0.000 2.558 62 S HA 0.233 4.702 4.470 -0.001 0.000 0.217 62 S C 0.525 175.218 174.600 0.154 0.000 0.975 62 S CA -0.462 57.791 58.200 0.089 0.000 0.912 62 S CB -0.760 62.480 63.200 0.066 0.000 0.776 62 S HN 0.455 8.765 8.310 -0.000 0.000 0.526 63 L N 3.074 124.401 121.223 0.174 0.000 2.601 63 L HA 0.254 4.593 4.340 -0.001 0.000 0.277 63 L C -0.328 176.764 176.870 0.371 0.000 1.219 63 L CA 0.452 55.430 54.840 0.231 0.000 0.915 63 L CB -0.266 41.908 42.059 0.192 0.000 1.160 63 L HN 0.592 8.822 8.230 -0.000 0.000 0.494 64 W N 8.100 129.483 121.300 0.139 0.000 3.167 64 W HA 0.493 5.152 4.660 -0.001 0.000 0.324 64 W C -1.969 174.692 176.519 0.237 0.000 1.230 64 W CA -1.008 56.404 57.345 0.111 0.000 1.184 64 W CB 1.749 31.226 29.460 0.027 0.000 1.414 64 W HN 0.726 8.906 8.180 -0.000 0.000 0.551 65 W N 3.689 124.447 121.300 -0.904 0.000 3.137 65 W HA 0.621 5.281 4.660 -0.000 0.000 0.324 65 W C -1.819 174.139 176.519 -0.934 0.000 1.253 65 W CA -1.070 55.876 57.345 -0.665 0.000 1.183 65 W CB 0.226 29.487 29.460 -0.332 0.000 1.424 65 W HN 0.484 8.664 8.180 -0.000 0.000 0.566 66 V N -0.685 119.063 119.914 -0.278 0.000 3.188 66 V HA 0.668 4.787 4.120 -0.001 0.000 0.305 66 V C -0.973 175.124 176.094 0.005 0.000 1.232 66 V CA -1.545 60.584 62.300 -0.284 0.000 1.043 66 V CB 2.166 33.891 31.823 -0.164 0.000 1.068 66 V HN 0.575 8.765 8.190 -0.000 0.000 0.439 67 I N 1.977 122.543 120.570 -0.005 0.000 2.321 67 I HA 0.450 4.620 4.170 -0.001 0.000 0.291 67 I C -0.410 175.701 176.117 -0.011 0.000 0.998 67 I CA -0.126 61.181 61.300 0.012 0.000 1.227 67 I CB 1.238 39.265 38.000 0.045 0.000 1.368 67 I HN 0.730 8.940 8.210 -0.000 0.000 0.466 68 N N 5.128 123.816 118.700 -0.020 0.000 2.558 68 N HA 0.474 5.214 4.740 -0.001 0.000 0.242 68 N C 0.636 176.138 175.510 -0.014 0.000 0.979 68 N CA -0.008 53.035 53.050 -0.011 0.000 0.931 68 N CB 1.674 40.158 38.487 -0.005 0.000 1.122 68 N HN 0.901 9.281 8.380 -0.000 0.000 0.508 69 G N 2.659 111.454 108.800 -0.007 0.000 2.629 69 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.313 69 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.313 69 G C 0.522 175.415 174.900 -0.011 0.000 1.217 69 G CA 0.796 45.893 45.100 -0.006 0.000 0.994 69 G HN 0.614 8.904 8.290 -0.000 0.000 0.549 70 D N -0.039 120.353 120.400 -0.013 0.000 2.325 70 D HA 0.393 5.032 4.640 -0.001 0.000 0.225 70 D C 0.395 176.671 176.300 -0.039 0.000 1.096 70 D CA 0.414 54.406 54.000 -0.014 0.000 0.844 70 D CB 0.196 40.995 40.800 -0.002 0.000 0.925 70 D HN 0.385 8.755 8.370 -0.000 0.000 0.513 71 V N 0.872 120.749 119.914 -0.062 0.000 2.588 71 V HA 0.334 4.453 4.120 -0.001 0.000 0.304 71 V C -0.082 175.898 176.094 -0.189 0.000 1.042 71 V CA -1.050 61.179 62.300 -0.118 0.000 0.877 71 V CB 2.087 33.868 31.823 -0.069 0.000 0.996 71 V HN -0.209 7.981 8.190 -0.000 0.000 0.425 72 V N 3.762 123.425 119.914 -0.418 0.000 2.498 72 V HA 0.369 4.489 4.120 -0.001 0.000 0.279 72 V C -0.224 175.661 176.094 -0.350 0.000 1.048 72 V CA -0.366 61.638 62.300 -0.493 0.000 0.967 72 V CB 1.355 32.499 31.823 -1.131 0.000 0.988 72 V HN 0.814 9.004 8.190 -0.000 0.000 0.473 73 D N 3.652 123.981 120.400 -0.119 0.000 2.344 73 D HA 0.479 5.119 4.640 -0.001 0.000 0.239 73 D C -0.760 175.577 176.300 0.062 0.000 1.064 73 D CA -0.091 53.899 54.000 -0.016 0.000 0.829 73 D CB 2.437 43.249 40.800 0.021 0.000 1.129 73 D HN 0.261 8.631 8.370 -0.000 0.000 0.506 74 V N 3.260 123.235 119.914 0.100 0.000 2.513 74 V HA 0.423 4.542 4.120 -0.001 0.000 0.299 74 V C 0.248 176.434 176.094 0.154 0.000 1.035 74 V CA -0.855 61.539 62.300 0.156 0.000 0.889 74 V CB 2.118 34.031 31.823 0.150 0.000 0.988 74 V HN 0.489 8.679 8.190 -0.000 0.000 0.440 75 N N 2.567 121.379 118.700 0.186 0.000 2.225 75 N HA 0.697 5.436 4.740 -0.001 0.000 0.298 75 N C -2.147 173.459 175.510 0.161 0.000 1.076 75 N CA -0.225 52.924 53.050 0.165 0.000 0.792 75 N CB 2.822 41.427 38.487 0.197 0.000 1.498 75 N HN 0.523 8.903 8.380 -0.000 0.000 0.474 76 V N 1.789 121.763 119.914 0.100 0.000 3.012 76 V HA 0.472 4.591 4.120 -0.001 0.000 0.307 76 V C -0.685 175.436 176.094 0.044 0.000 1.166 76 V CA -0.332 62.021 62.300 0.089 0.000 0.974 76 V CB 2.228 34.103 31.823 0.087 0.000 1.040 76 V HN 0.764 8.954 8.190 -0.000 0.000 0.428 77 T N 5.789 120.374 114.554 0.052 0.000 2.856 77 T HA 0.379 4.728 4.350 -0.001 0.000 0.292 77 T C -0.202 174.525 174.700 0.045 0.000 0.980 77 T CA -0.300 61.818 62.100 0.030 0.000 1.091 77 T CB 0.659 69.546 68.868 0.031 0.000 0.936 77 T HN 0.664 8.904 8.240 -0.000 0.000 0.503 78 K N 2.254 122.671 120.400 0.029 0.000 2.295 78 K HA 0.178 4.498 4.320 -0.001 0.000 0.270 78 K C 1.270 177.935 176.600 0.108 0.000 1.011 78 K CA -0.399 55.957 56.287 0.116 0.000 0.953 78 K CB 0.844 33.408 32.500 0.107 0.000 0.956 78 K HN 0.494 8.744 8.250 -0.000 0.000 0.477 79 K N 1.371 121.859 120.400 0.146 0.000 2.097 79 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 79 K C 0.749 177.383 176.600 0.056 0.000 1.050 79 K CA 1.117 57.456 56.287 0.087 0.000 0.938 79 K CB 0.181 32.732 32.500 0.085 0.000 0.718 79 K HN 0.363 8.613 8.250 -0.000 0.000 0.442 80 R N 1.148 121.691 120.500 0.073 0.000 2.562 80 R HA 0.151 4.491 4.340 -0.001 0.000 0.298 80 R C -1.160 175.146 176.300 0.010 0.000 0.961 80 R CA -0.572 55.538 56.100 0.018 0.000 0.881 80 R CB 0.957 31.244 30.300 -0.022 0.000 1.159 80 R HN -0.092 8.178 8.270 -0.000 0.000 0.450 81 N N 4.210 122.879 118.700 -0.052 0.000 2.605 81 N HA 0.054 4.793 4.740 -0.001 0.000 0.258 81 N C -1.154 174.240 175.510 -0.195 0.000 1.156 81 N CA 0.133 53.107 53.050 -0.126 0.000 1.008 81 N CB 0.544 38.946 38.487 -0.142 0.000 1.354 81 N HN 0.585 8.965 8.380 -0.000 0.000 0.509 82 E N 0.016 120.114 120.200 -0.170 0.000 2.372 82 E HA 0.274 4.623 4.350 -0.001 0.000 0.279 82 E C -1.168 175.415 176.600 -0.028 0.000 0.946 82 E CA -0.989 55.307 56.400 -0.173 0.000 0.769 82 E CB 0.821 30.484 29.700 -0.062 0.000 1.230 82 E HN 0.139 8.499 8.360 -0.000 0.000 0.442 83 W N 1.130 122.563 121.300 0.222 0.000 2.190 83 W HA 0.247 4.907 4.660 0.000 0.000 0.330 83 W C -0.386 176.442 176.519 0.514 0.000 1.299 83 W CA -0.470 57.050 57.345 0.292 0.000 1.215 83 W CB 0.468 30.043 29.460 0.192 0.000 1.147 83 W HN 0.391 8.571 8.180 -0.000 0.000 0.563 84 W N 2.730 124.324 121.300 0.489 0.000 2.478 84 W HA 0.197 4.856 4.660 -0.001 0.000 0.318 84 W C 0.812 177.585 176.519 0.423 0.000 1.062 84 W CA -1.238 56.361 57.345 0.423 0.000 1.210 84 W CB 0.589 30.271 29.460 0.370 0.000 1.325 84 W HN 0.356 8.536 8.180 -0.000 0.000 0.496 85 D N 0.963 121.660 120.400 0.495 0.000 2.178 85 D HA -0.090 4.549 4.640 -0.001 0.000 0.202 85 D C 0.760 177.316 176.300 0.427 0.000 0.974 85 D CA 1.438 55.659 54.000 0.369 0.000 0.841 85 D CB 0.322 41.256 40.800 0.223 0.000 0.953 85 D HN 0.209 8.579 8.370 -0.000 0.000 0.478 86 S N -1.460 114.469 115.700 0.381 0.000 2.607 86 S HA 0.343 4.812 4.470 -0.001 0.000 0.273 86 S C 0.342 174.895 174.600 -0.079 0.000 1.148 86 S CA -0.886 57.484 58.200 0.284 0.000 0.833 86 S CB 1.617 64.898 63.200 0.137 0.000 1.130 86 S HN -0.050 8.260 8.310 -0.000 0.000 0.470 87 L N 0.733 121.585 121.223 -0.618 0.000 2.095 87 L HA 0.472 4.812 4.340 -0.001 0.000 0.204 87 L C 0.052 176.779 176.870 -0.238 0.000 1.080 87 L CA 1.500 55.846 54.840 -0.822 0.000 0.759 87 L CB -0.525 40.765 42.059 -1.281 0.000 0.914 87 L HN 0.716 8.946 8.230 -0.000 0.000 0.439 88 L N -1.709 119.395 121.223 -0.198 0.000 2.303 88 L HA 0.400 4.740 4.340 -0.001 0.000 0.266 88 L C 0.267 177.048 176.870 -0.149 0.000 1.011 88 L CA -1.214 53.539 54.840 -0.146 0.000 0.818 88 L CB 1.744 43.747 42.059 -0.093 0.000 1.326 88 L HN -0.362 7.868 8.230 -0.000 0.000 0.435 89 V N 0.000 119.820 119.914 -0.157 0.000 2.409 89 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 89 V CA 0.000 62.208 62.300 -0.154 0.000 1.235 89 V CB 0.000 31.740 31.823 -0.139 0.000 1.184 89 V HN 0.000 8.190 8.190 -0.000 0.000 0.556