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 1x68_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCVA CSKPISGLTG AKFICFQDSQ WHSECFNCGK CSVSLVGKGF DATA SEQUENCE LTQNKEIFCQ KCGSGMDTDI SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.943 3.960 -0.028 0.000 0.000 1 G C 0.000 174.885 174.900 -0.026 0.000 0.000 1 G CA 0.000 45.085 45.100 -0.024 0.000 0.000 2 S N 1.603 117.291 115.700 -0.021 0.000 2.537 2 S HA -0.124 4.333 4.470 -0.022 0.000 0.240 2 S C 1.238 175.825 174.600 -0.021 0.000 0.981 2 S CA 0.875 59.063 58.200 -0.020 0.000 0.948 2 S CB 0.528 63.719 63.200 -0.016 0.000 0.759 2 S HN 0.328 8.628 8.310 -0.018 0.000 0.531 3 S N 0.933 116.620 115.700 -0.022 0.000 2.515 3 S HA -0.067 4.392 4.470 -0.019 0.000 0.231 3 S C 0.223 174.808 174.600 -0.025 0.000 0.987 3 S CA 0.169 58.357 58.200 -0.021 0.000 0.936 3 S CB 0.269 63.457 63.200 -0.020 0.000 0.766 3 S HN -0.194 8.035 8.310 -0.022 0.068 0.528 4 G N 0.027 108.808 108.800 -0.030 0.000 2.342 4 G HA2 0.002 3.943 3.960 -0.032 0.000 0.297 4 G HA3 0.002 3.940 3.960 -0.035 0.000 0.297 4 G C -2.686 172.187 174.900 -0.044 0.000 1.313 4 G CA -0.042 45.036 45.100 -0.035 0.000 0.830 4 G HN -0.827 7.405 8.290 -0.032 0.039 0.506 5 S N -1.187 114.483 115.700 -0.050 0.000 2.767 5 S HA 0.322 4.752 4.470 -0.067 0.000 0.300 5 S C -0.625 173.930 174.600 -0.076 0.000 1.123 5 S CA -0.824 57.338 58.200 -0.063 0.000 0.992 5 S CB 0.855 64.019 63.200 -0.060 0.000 1.138 5 S HN -0.115 8.168 8.310 -0.046 0.000 0.550 6 S N -0.204 115.438 115.700 -0.097 0.000 2.672 6 S HA 0.193 4.603 4.470 -0.100 0.000 0.271 6 S C -1.811 172.704 174.600 -0.142 0.000 1.171 6 S CA -0.461 57.669 58.200 -0.117 0.000 0.817 6 S CB 1.569 64.689 63.200 -0.132 0.000 1.150 6 S HN -0.021 8.228 8.310 -0.103 0.000 0.478 7 G N -1.370 107.331 108.800 -0.165 0.000 2.818 7 G HA2 0.304 4.157 3.960 -0.197 0.000 0.286 7 G HA3 0.304 4.240 3.960 -0.143 -0.062 0.286 7 G C -1.638 173.096 174.900 -0.276 0.000 1.364 7 G CA -0.884 44.102 45.100 -0.190 0.000 0.938 7 G HN -0.267 7.925 8.290 -0.164 0.000 0.490 8 C N 1.992 121.086 119.300 -0.343 0.000 2.271 8 C HA -0.279 4.051 4.460 -0.549 -0.199 0.397 8 C C 2.408 177.159 174.990 -0.397 0.000 1.533 8 C CA 0.268 59.014 59.018 -0.453 0.000 1.433 8 C CB -1.274 26.196 27.740 -0.449 0.000 2.511 8 C HN 0.032 8.079 8.230 -0.305 0.000 0.610 9 V N 8.771 128.291 119.914 -0.657 0.000 2.439 9 V HA -0.430 3.431 4.120 -0.431 0.000 0.253 9 V C 1.351 177.285 176.094 -0.266 0.000 1.074 9 V CA 3.701 65.633 62.300 -0.614 0.000 1.076 9 V CB -0.848 30.222 31.823 -1.255 0.000 0.664 9 V HN 0.901 8.559 8.190 -0.887 0.000 0.461 10 A N -2.669 120.068 122.820 -0.137 0.000 2.208 10 A HA -0.015 4.381 4.320 0.126 0.000 0.209 10 A C 0.318 177.937 177.584 0.058 0.000 1.161 10 A CA 1.288 53.380 52.037 0.091 0.000 0.782 10 A CB 0.446 19.607 19.000 0.269 0.000 0.816 10 A HN 0.058 7.999 8.150 -0.291 0.035 0.477 11 C N -5.778 113.526 119.300 0.006 0.000 4.405 11 C HA 0.169 4.647 4.460 0.029 0.000 0.362 11 C C -0.953 174.032 174.990 -0.008 0.000 1.885 11 C CA -0.506 58.528 59.018 0.027 0.000 1.776 11 C CB 1.311 29.103 27.740 0.087 0.000 2.989 11 C HN -0.034 7.986 8.230 -0.065 0.171 0.612 12 S N -0.636 115.029 115.700 -0.059 0.000 3.270 12 S HA -0.378 4.074 4.470 -0.125 -0.057 0.293 12 S C 0.012 174.579 174.600 -0.056 0.000 1.278 12 S CA 1.588 59.741 58.200 -0.078 0.000 1.038 12 S CB -2.484 60.678 63.200 -0.063 0.000 1.218 12 S HN 0.590 8.743 8.310 -0.097 0.099 0.659 13 K N 1.796 122.185 120.400 -0.019 0.000 2.237 13 K HA 0.210 4.528 4.320 -0.003 0.000 0.270 13 K C -1.840 174.746 176.600 -0.025 0.000 1.015 13 K CA -1.969 54.325 56.287 0.012 0.000 0.949 13 K CB 0.282 32.834 32.500 0.087 0.000 0.976 13 K HN -0.797 7.406 8.250 0.003 0.049 0.472 14 P HA 0.003 4.366 4.420 -0.095 0.000 0.276 14 P C -0.509 176.767 177.300 -0.040 0.000 1.253 14 P CA -0.405 62.660 63.100 -0.057 0.000 0.766 14 P CB 0.099 31.771 31.700 -0.046 0.000 0.845 15 I N 4.265 124.768 120.570 -0.112 0.000 2.692 15 I HA -0.083 4.121 4.170 0.058 0.000 0.284 15 I C 1.392 177.440 176.117 -0.116 0.000 1.159 15 I CA -0.611 60.617 61.300 -0.120 0.000 1.423 15 I CB -0.444 37.346 38.000 -0.351 0.000 1.380 15 I HN 0.134 8.244 8.210 -0.168 0.000 0.580 16 S N 7.528 123.194 115.700 -0.056 0.000 3.919 16 S HA 0.084 4.530 4.470 -0.039 0.000 0.245 16 S C 1.128 175.684 174.600 -0.074 0.000 1.344 16 S CA -0.544 57.634 58.200 -0.037 0.000 0.896 16 S CB -1.460 61.750 63.200 0.017 0.000 1.557 16 S HN 0.448 8.764 8.310 0.010 0.000 0.468 17 G N 5.443 114.163 108.800 -0.133 0.000 3.376 17 G HA2 -0.406 3.423 3.960 -0.218 0.000 0.286 17 G HA3 -0.406 3.513 3.960 -0.069 0.000 0.286 17 G C -0.431 174.420 174.900 -0.081 0.000 0.909 17 G CA 2.031 47.047 45.100 -0.141 0.000 0.769 17 G HN -0.062 8.125 8.290 -0.122 0.030 1.194 18 L N 0.500 121.768 121.223 0.074 0.000 3.288 18 L HA 0.306 4.896 4.340 0.417 0.000 0.293 18 L C -0.210 176.749 176.870 0.149 0.000 1.294 18 L CA -0.645 54.320 54.840 0.209 0.000 1.006 18 L CB 0.781 42.938 42.059 0.164 0.000 1.407 18 L HN -0.316 7.938 8.230 0.040 0.000 0.592 19 T N 1.819 116.443 114.554 0.117 0.000 3.098 19 T HA -0.172 4.215 4.350 0.061 0.000 0.266 19 T C 1.202 175.957 174.700 0.091 0.000 1.145 19 T CA 2.562 64.711 62.100 0.081 0.000 1.092 19 T CB 0.111 69.013 68.868 0.056 0.000 0.908 19 T HN -0.218 8.013 8.240 0.098 0.067 0.526 20 G N -0.513 108.367 108.800 0.134 0.000 2.175 20 G HA2 -0.289 3.717 3.960 0.076 0.000 0.182 20 G HA3 -0.289 3.709 3.960 0.064 0.000 0.182 20 G C -0.975 173.993 174.900 0.113 0.000 1.003 20 G CA -0.291 44.867 45.100 0.096 0.000 0.666 20 G HN -0.072 8.270 8.290 0.206 0.072 0.506 21 A N 0.042 122.988 122.820 0.210 0.000 2.332 21 A HA 0.029 4.430 4.320 0.134 0.000 0.258 21 A C -0.934 176.789 177.584 0.233 0.000 1.087 21 A CA -0.468 51.709 52.037 0.233 0.000 0.802 21 A CB 0.899 20.076 19.000 0.295 0.000 1.042 21 A HN -0.102 8.215 8.150 0.279 0.000 0.489 22 K N 2.051 122.545 120.400 0.156 0.000 2.268 22 K HA 0.305 4.547 4.320 -0.130 0.000 0.276 22 K C -1.275 175.428 176.600 0.172 0.000 1.080 22 K CA -0.819 55.486 56.287 0.031 0.000 0.910 22 K CB 0.246 32.746 32.500 -0.000 0.000 1.163 22 K HN 0.293 8.626 8.250 0.138 0.000 0.465 23 F N 1.705 121.680 119.950 0.041 0.000 2.620 23 F HA 0.806 5.478 4.527 0.092 -0.090 0.320 23 F C -1.591 174.194 175.800 -0.025 0.000 1.069 23 F CA -2.419 55.613 58.000 0.052 0.000 0.953 23 F CB 2.752 41.799 39.000 0.078 0.000 1.322 23 F HN -0.375 7.576 8.300 -0.582 0.000 0.479 24 I N -0.910 119.772 120.570 0.186 0.000 2.646 24 I HA 0.425 4.552 4.170 -0.072 0.000 0.299 24 I C -1.284 174.992 176.117 0.266 0.000 1.036 24 I CA -2.117 59.199 61.300 0.026 0.000 1.074 24 I CB 3.067 40.855 38.000 -0.354 0.000 1.258 24 I HN 0.895 9.192 8.210 0.323 0.106 0.430 25 C N 3.618 123.062 119.300 0.240 0.000 2.386 25 C HA 0.964 5.846 4.460 0.317 -0.232 0.318 25 C C -1.172 174.010 174.990 0.319 0.000 1.128 25 C CA -2.413 56.773 59.018 0.280 0.000 1.438 25 C CB 0.087 27.957 27.740 0.216 0.000 1.987 25 C HN 0.266 8.585 8.230 0.149 0.000 0.426 26 F N 6.132 126.256 119.950 0.290 0.000 2.493 26 F HA 0.126 4.774 4.527 0.201 0.000 0.329 26 F C -1.022 174.957 175.800 0.298 0.000 1.126 26 F CA -0.346 57.816 58.000 0.272 0.000 0.937 26 F CB 3.034 42.164 39.000 0.216 0.000 1.146 26 F HN -0.379 8.300 8.300 0.631 0.000 0.442 27 Q N 8.259 127.808 119.800 -0.418 0.000 2.453 27 Q HA -0.447 3.720 4.340 -0.288 0.000 0.294 27 Q C -0.517 175.465 176.000 -0.030 0.000 1.295 27 Q CA 0.707 56.359 55.803 -0.251 0.000 0.853 27 Q CB -1.102 27.501 28.738 -0.225 0.000 1.193 27 Q HN 0.882 8.767 8.270 -0.641 0.000 0.461 28 D N -5.632 114.766 120.400 -0.003 0.000 3.028 28 D HA -0.336 4.324 4.640 0.033 0.000 0.211 28 D C -0.947 175.364 176.300 0.018 0.000 1.136 28 D CA 1.401 55.411 54.000 0.016 0.000 0.987 28 D CB -0.067 40.726 40.800 -0.012 0.000 1.128 28 D HN 0.481 8.831 8.370 -0.026 0.005 0.406 29 S N -0.819 114.910 115.700 0.049 0.000 2.632 29 S HA 0.078 4.467 4.470 -0.137 0.000 0.271 29 S C -0.702 173.872 174.600 -0.043 0.000 1.260 29 S CA 0.388 58.543 58.200 -0.077 0.000 1.010 29 S CB 1.118 64.218 63.200 -0.167 0.000 0.965 29 S HN -0.368 7.801 8.310 0.127 0.218 0.534 30 Q N 1.231 120.885 119.800 -0.245 0.000 2.271 30 Q HA 0.506 5.020 4.340 0.039 -0.150 0.258 30 Q C -1.365 174.467 176.000 -0.281 0.000 0.936 30 Q CA -0.974 54.725 55.803 -0.174 0.000 0.909 30 Q CB 1.363 29.946 28.738 -0.259 0.000 1.253 30 Q HN 0.141 8.197 8.270 -0.356 0.000 0.440 31 W N 2.056 123.346 121.300 -0.016 0.000 2.936 31 W HA 0.423 5.054 4.660 -0.049 0.000 0.338 31 W C -0.841 175.712 176.519 0.057 0.000 1.121 31 W CA -0.893 56.459 57.345 0.012 0.000 1.209 31 W CB 4.474 34.017 29.460 0.139 0.000 1.420 31 W HN 0.763 9.134 8.180 0.319 0.000 0.516 32 H N 1.247 120.513 119.070 0.327 0.000 2.508 32 H HA 0.396 5.085 4.556 0.223 0.000 0.344 32 H C 1.882 177.322 175.328 0.187 0.000 1.192 32 H CA -0.851 55.327 56.048 0.217 0.000 1.290 32 H CB 3.147 33.002 29.762 0.155 0.000 1.571 32 H HN -0.032 8.527 8.280 0.465 0.000 0.555 33 S N 3.307 119.150 115.700 0.240 0.000 2.359 33 S HA -0.386 4.137 4.470 0.089 0.000 0.222 33 S C 1.708 176.408 174.600 0.166 0.000 1.038 33 S CA 4.196 62.478 58.200 0.136 0.000 1.051 33 S CB -0.048 63.195 63.200 0.071 0.000 0.944 33 S HN 0.109 8.556 8.310 0.230 0.000 0.433 34 E N -0.932 119.350 120.200 0.137 0.000 2.515 34 E HA -0.096 4.309 4.350 0.092 0.000 0.201 34 E C -0.357 176.334 176.600 0.152 0.000 1.071 34 E CA 1.147 57.613 56.400 0.111 0.000 0.880 34 E CB -1.160 28.575 29.700 0.058 0.000 0.828 34 E HN 0.256 8.680 8.360 0.107 0.000 0.540 35 C N -1.956 117.489 119.300 0.240 0.000 3.255 35 C HA 0.134 4.713 4.460 0.197 0.000 0.282 35 C C -1.507 173.651 174.990 0.281 0.000 1.441 35 C CA -0.650 58.536 59.018 0.280 0.000 1.785 35 C CB 0.007 27.969 27.740 0.369 0.000 2.583 35 C HN -0.367 7.817 8.230 0.286 0.218 0.615 36 F N 5.388 125.331 119.950 -0.012 0.000 2.308 36 F HA 0.140 4.407 4.527 -0.432 0.000 0.370 36 F C -2.968 172.716 175.800 -0.192 0.000 1.100 36 F CA -0.774 57.093 58.000 -0.222 0.000 1.108 36 F CB 0.887 39.772 39.000 -0.192 0.000 1.293 36 F HN -0.506 7.964 8.300 0.283 0.000 0.478 37 N N 4.082 122.525 118.700 -0.429 0.000 2.927 37 N HA 0.239 4.987 4.740 -0.296 -0.185 0.248 37 N C -2.019 173.297 175.510 -0.323 0.000 1.443 37 N CA -1.007 51.860 53.050 -0.305 0.000 0.870 37 N CB 2.523 40.944 38.487 -0.110 0.000 1.444 37 N HN -0.382 7.676 8.380 -0.536 0.000 0.519 38 C N 1.330 120.524 119.300 -0.178 0.000 2.638 38 C HA -0.136 4.262 4.460 -0.104 0.000 0.410 38 C C 1.981 176.980 174.990 0.015 0.000 1.404 38 C CA 0.700 59.682 59.018 -0.060 0.000 1.651 38 C CB -0.647 27.108 27.740 0.026 0.000 2.495 38 C HN 0.315 8.463 8.230 -0.137 0.000 0.606 39 G N 7.694 116.532 108.800 0.064 0.000 2.462 39 G HA2 -0.310 3.666 3.960 0.026 0.000 0.220 39 G HA3 -0.310 3.727 3.960 0.127 0.000 0.220 39 G C 0.544 175.557 174.900 0.187 0.000 1.121 39 G CA 1.601 46.771 45.100 0.116 0.000 0.758 39 G HN 0.723 8.978 8.290 -0.058 0.000 0.559 40 K N -1.053 119.481 120.400 0.223 0.000 2.365 40 K HA -0.007 4.348 4.320 0.059 0.000 0.197 40 K C 0.406 177.019 176.600 0.022 0.000 1.042 40 K CA 0.871 57.195 56.287 0.062 0.000 0.987 40 K CB 0.794 33.242 32.500 -0.087 0.000 0.779 40 K HN -0.145 8.303 8.250 0.375 0.027 0.484 41 C N -5.755 113.562 119.300 0.028 0.000 4.049 41 C HA 0.348 4.812 4.460 0.005 0.000 0.493 41 C C 0.623 175.618 174.990 0.007 0.000 1.535 41 C CA -0.864 58.159 59.018 0.009 0.000 2.218 41 C CB 2.410 30.149 27.740 -0.002 0.000 3.323 41 C HN -0.211 7.897 8.230 0.050 0.151 0.654 42 S N -0.864 114.839 115.700 0.004 0.000 2.827 42 S HA -0.457 4.262 4.470 -0.017 -0.260 0.269 42 S C -1.042 173.550 174.600 -0.013 0.000 1.323 42 S CA 0.652 58.849 58.200 -0.005 0.000 1.176 42 S CB -0.750 62.456 63.200 0.009 0.000 1.436 42 S HN 0.376 8.582 8.310 0.008 0.109 0.673 43 V N 2.456 122.361 119.914 -0.016 0.000 2.673 43 V HA -0.076 4.043 4.120 -0.003 0.000 0.303 43 V C -0.656 175.421 176.094 -0.029 0.000 1.046 43 V CA 1.023 63.315 62.300 -0.013 0.000 1.126 43 V CB 1.116 32.934 31.823 -0.009 0.000 0.934 43 V HN -0.777 7.354 8.190 -0.012 0.052 0.487 44 S N 7.275 122.973 115.700 -0.003 0.000 2.537 44 S HA 0.002 4.637 4.470 0.005 -0.162 0.286 44 S C 0.674 175.279 174.600 0.010 0.000 1.299 44 S CA 0.898 59.107 58.200 0.015 0.000 1.067 44 S CB 0.289 63.519 63.200 0.048 0.000 0.864 44 S HN 0.351 8.666 8.310 0.008 0.000 0.494 45 L N 7.096 128.310 121.223 -0.015 0.000 2.607 45 L HA 0.141 4.489 4.340 0.014 0.000 0.228 45 L C -0.750 176.289 176.870 0.281 0.000 1.123 45 L CA -0.679 54.154 54.840 -0.011 0.000 0.890 45 L CB 0.284 42.054 42.059 -0.482 0.000 1.103 45 L HN 0.350 8.464 8.230 -0.021 0.103 0.468 46 V N -0.154 119.949 119.914 0.314 0.000 2.403 46 V HA -0.270 3.996 4.120 0.242 0.000 0.265 46 V C 0.897 177.072 176.094 0.135 0.000 1.034 46 V CA 1.853 64.287 62.300 0.225 0.000 1.036 46 V CB -2.146 29.757 31.823 0.133 0.000 1.032 46 V HN -0.835 7.442 8.190 0.243 0.059 0.478 47 G N 8.512 117.390 108.800 0.131 0.000 3.102 47 G HA2 -0.218 3.784 3.960 0.069 0.000 0.200 47 G HA3 -0.218 3.784 3.960 0.070 0.000 0.200 47 G C -1.309 173.654 174.900 0.106 0.000 1.685 47 G CA -0.306 44.848 45.100 0.090 0.000 1.299 47 G HN 0.232 8.620 8.290 0.163 0.000 0.576 48 K N 2.583 123.048 120.400 0.109 0.000 2.276 48 K HA -0.016 4.345 4.320 0.068 0.000 0.259 48 K C 0.076 176.762 176.600 0.143 0.000 1.001 48 K CA 0.017 56.361 56.287 0.095 0.000 0.927 48 K CB 0.441 32.981 32.500 0.067 0.000 0.969 48 K HN -0.250 8.062 8.250 0.104 0.000 0.490 49 G N -0.362 108.488 108.800 0.083 0.000 2.403 49 G HA2 0.043 4.042 3.960 0.066 0.000 0.259 49 G HA3 0.043 3.983 3.960 -0.033 0.000 0.259 49 G C -1.755 173.178 174.900 0.056 0.000 1.244 49 G CA -0.470 44.652 45.100 0.037 0.000 0.849 49 G HN 0.073 8.392 8.290 0.048 0.000 0.532 50 F N 0.383 120.307 119.950 -0.042 0.000 2.509 50 F HA 0.656 5.112 4.527 -0.118 0.000 0.334 50 F C -1.574 174.174 175.800 -0.087 0.000 1.060 50 F CA -3.575 54.352 58.000 -0.122 0.000 0.997 50 F CB 2.036 40.870 39.000 -0.276 0.000 1.271 50 F HN -0.351 7.748 8.300 -0.334 0.000 0.488 51 L N -0.540 120.709 121.223 0.043 0.000 2.341 51 L HA 0.478 4.756 4.340 -0.103 0.000 0.267 51 L C -1.190 175.718 176.870 0.064 0.000 1.009 51 L CA -1.136 53.704 54.840 0.000 0.000 0.819 51 L CB 3.779 45.871 42.059 0.056 0.000 1.323 51 L HN 0.500 8.818 8.230 0.148 0.000 0.425 52 T N -0.277 114.308 114.554 0.051 0.000 2.906 52 T HA 0.713 5.284 4.350 -0.022 -0.234 0.302 52 T C -0.924 173.824 174.700 0.080 0.000 1.002 52 T CA -1.621 60.517 62.100 0.062 0.000 0.988 52 T CB 0.923 69.895 68.868 0.174 0.000 0.972 52 T HN -0.008 8.247 8.240 0.026 0.000 0.447 53 Q N 6.065 125.913 119.800 0.080 0.000 2.345 53 Q HA 0.230 4.626 4.340 0.095 0.000 0.275 53 Q C -0.844 175.219 176.000 0.104 0.000 1.063 53 Q CA -0.165 55.707 55.803 0.115 0.000 0.819 53 Q CB 3.140 31.981 28.738 0.171 0.000 1.356 53 Q HN 0.053 8.333 8.270 0.016 0.000 0.418 54 N N 4.153 122.910 118.700 0.095 0.000 2.693 54 N HA -0.301 4.483 4.740 0.074 0.000 0.249 54 N C -1.303 174.244 175.510 0.061 0.000 1.119 54 N CA 1.664 54.765 53.050 0.085 0.000 0.717 54 N CB -0.742 37.813 38.487 0.113 0.000 1.071 54 N HN 0.643 9.075 8.380 0.086 0.000 0.555 55 K N -9.279 111.158 120.400 0.061 0.000 3.547 55 K HA -0.428 3.966 4.320 0.124 0.000 0.309 55 K C -1.370 175.230 176.600 0.000 0.000 1.324 55 K CA 1.499 57.831 56.287 0.075 0.000 0.988 55 K CB -1.083 31.469 32.500 0.087 0.000 1.261 55 K HN 0.153 8.396 8.250 0.072 0.051 0.444 56 E N -1.776 118.341 120.200 -0.138 0.000 2.248 56 E HA 0.125 4.274 4.350 -0.336 0.000 0.272 56 E C -1.060 175.127 176.600 -0.690 0.000 1.008 56 E CA -1.341 54.790 56.400 -0.448 0.000 0.856 56 E CB 1.725 31.054 29.700 -0.620 0.000 1.120 56 E HN -0.190 7.934 8.360 -0.083 0.186 0.397 57 I N -2.658 117.391 120.570 -0.868 0.000 2.321 57 I HA 0.792 4.828 4.170 -0.524 -0.180 0.291 57 I C -1.400 174.230 176.117 -0.811 0.000 0.998 57 I CA -1.128 59.716 61.300 -0.759 0.000 1.227 57 I CB 0.787 38.274 38.000 -0.856 0.000 1.368 57 I HN 0.184 7.923 8.210 -0.785 0.000 0.466 58 F N 5.678 125.544 119.950 -0.140 0.000 2.650 58 F HA 0.561 5.005 4.527 -0.137 0.000 0.320 58 F C -0.745 175.005 175.800 -0.083 0.000 1.091 58 F CA -2.346 55.589 58.000 -0.109 0.000 0.962 58 F CB 4.344 43.305 39.000 -0.066 0.000 1.363 58 F HN 0.478 8.694 8.300 -0.139 0.000 0.482 59 C N -1.000 118.391 119.300 0.152 0.000 2.500 59 C HA 0.396 4.883 4.460 0.045 0.000 0.367 59 C C 0.941 175.963 174.990 0.054 0.000 1.283 59 C CA -1.962 57.092 59.018 0.060 0.000 2.456 59 C CB 2.966 30.721 27.740 0.024 0.000 2.457 59 C HN 0.228 8.584 8.230 0.210 0.000 0.632 60 Q N 2.873 122.689 119.800 0.026 0.000 2.002 60 Q HA -0.476 3.871 4.340 0.012 0.000 0.204 60 Q C 2.602 178.602 176.000 -0.001 0.000 0.988 60 Q CA 4.242 60.050 55.803 0.010 0.000 0.843 60 Q CB -0.382 28.356 28.738 0.000 0.000 0.908 60 Q HN 0.827 9.111 8.270 0.024 0.000 0.420 61 K N -0.212 120.183 120.400 -0.008 0.000 2.044 61 K HA -0.279 4.028 4.320 -0.020 0.000 0.210 61 K C 2.669 179.245 176.600 -0.040 0.000 1.049 61 K CA 3.000 59.274 56.287 -0.021 0.000 0.927 61 K CB -0.493 31.995 32.500 -0.021 0.000 0.713 61 K HN -0.064 8.184 8.250 -0.003 0.000 0.443 62 C N -2.708 116.561 119.300 -0.053 0.000 2.446 62 C HA -0.176 4.211 4.460 -0.123 0.000 0.277 62 C C 1.377 176.287 174.990 -0.133 0.000 1.275 62 C CA 1.885 60.832 59.018 -0.118 0.000 1.727 62 C CB -0.594 27.049 27.740 -0.161 0.000 2.010 62 C HN -0.421 7.791 8.230 -0.030 0.000 0.486 63 G N -2.321 106.448 108.800 -0.051 0.000 3.279 63 G HA2 0.029 3.963 3.960 -0.043 0.000 0.230 63 G HA3 0.029 4.034 3.960 0.076 0.000 0.230 63 G C -1.007 173.889 174.900 -0.007 0.000 1.230 63 G CA -0.508 44.590 45.100 -0.003 0.000 0.891 63 G HN 0.033 8.322 8.290 -0.001 0.000 0.518 64 S N 2.587 118.271 115.700 -0.027 0.000 2.700 64 S HA -0.086 4.377 4.470 -0.012 0.000 0.321 64 S C 0.739 175.327 174.600 -0.021 0.000 1.161 64 S CA 0.071 58.259 58.200 -0.020 0.000 1.078 64 S CB -0.939 62.246 63.200 -0.024 0.000 1.302 64 S HN -0.784 7.402 8.310 -0.045 0.097 0.540 65 G N 6.094 114.888 108.800 -0.010 0.000 3.284 65 G HA2 -0.025 3.928 3.960 -0.013 0.000 0.251 65 G HA3 -0.025 3.936 3.960 0.001 0.000 0.251 65 G C -1.087 173.809 174.900 -0.008 0.000 0.913 65 G CA -0.547 44.548 45.100 -0.007 0.000 1.947 65 G HN -0.074 8.214 8.290 -0.004 0.000 0.635 66 M N 0.681 120.273 119.600 -0.013 0.000 2.252 66 M HA -0.114 4.361 4.480 -0.009 0.000 0.348 66 M C 0.890 177.184 176.300 -0.009 0.000 1.334 66 M CA -0.460 54.833 55.300 -0.011 0.000 1.071 66 M CB -0.145 32.447 32.600 -0.014 0.000 1.763 66 M HN -0.547 7.654 8.290 -0.018 0.079 0.452 67 D N 5.864 126.260 120.400 -0.007 0.000 2.845 67 D HA 0.123 4.760 4.640 -0.005 0.000 0.235 67 D C 0.575 176.871 176.300 -0.006 0.000 1.158 67 D CA 0.327 54.324 54.000 -0.005 0.000 0.990 67 D CB -1.659 39.139 40.800 -0.003 0.000 1.094 67 D HN 0.274 8.641 8.370 -0.006 0.000 0.486 68 T N -1.361 113.188 114.554 -0.008 0.000 2.569 68 T HA -0.282 4.063 4.350 -0.008 0.000 0.263 68 T C -0.257 174.439 174.700 -0.007 0.000 1.074 68 T CA 1.864 63.959 62.100 -0.009 0.000 1.176 68 T CB 0.645 69.507 68.868 -0.011 0.000 0.863 68 T HN -0.179 8.002 8.240 -0.010 0.053 0.410 69 D N -2.121 118.275 120.400 -0.007 0.000 2.639 69 D HA 0.043 4.680 4.640 -0.004 0.000 0.271 69 D C -0.785 175.512 176.300 -0.005 0.000 1.254 69 D CA -0.977 53.020 54.000 -0.005 0.000 0.810 69 D CB 1.267 42.064 40.800 -0.006 0.000 1.351 69 D HN -0.547 7.818 8.370 -0.008 0.000 0.427 70 I N -6.821 113.747 120.570 -0.004 0.000 3.812 70 I HA 0.229 4.398 4.170 -0.002 0.000 0.320 70 I C -0.407 175.708 176.117 -0.003 0.000 1.276 70 I CA 0.200 61.499 61.300 -0.003 0.000 1.164 70 I CB 0.091 38.090 38.000 -0.001 0.000 1.009 70 I HN -0.262 7.946 8.210 -0.003 0.000 0.431 71 S N -0.658 115.040 115.700 -0.004 0.000 2.550 71 S HA 0.122 4.590 4.470 -0.004 0.000 0.270 71 S C -0.412 174.184 174.600 -0.006 0.000 1.145 71 S CA -0.770 57.428 58.200 -0.004 0.000 0.852 71 S CB 1.769 64.967 63.200 -0.004 0.000 1.119 71 S HN -0.496 7.735 8.310 -0.005 0.077 0.465 72 G N 2.274 111.070 108.800 -0.007 0.000 2.906 72 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.196 72 G HA3 -0.111 3.844 3.960 -0.009 0.000 0.196 72 G C -2.166 172.727 174.900 -0.010 0.000 2.215 72 G CA 0.581 45.676 45.100 -0.009 0.000 1.518 72 G HN 0.073 8.359 8.290 -0.006 0.000 0.495 73 P HA 0.424 4.834 4.420 -0.016 0.000 0.226 73 P C -1.644 175.648 177.300 -0.012 0.000 1.783 73 P CA 0.144 63.235 63.100 -0.015 0.000 0.980 73 P CB -1.525 30.164 31.700 -0.019 0.000 1.967 74 S N 0.651 116.346 115.700 -0.009 0.000 2.661 74 S HA 0.156 4.623 4.470 -0.006 0.000 0.268 74 S C -1.553 173.044 174.600 -0.006 0.000 1.162 74 S CA -0.391 57.805 58.200 -0.006 0.000 0.817 74 S CB 1.810 65.007 63.200 -0.004 0.000 1.141 74 S HN -0.200 8.044 8.310 -0.009 0.061 0.477 75 S N 1.717 117.415 115.700 -0.004 0.000 2.423 75 S HA 0.047 4.514 4.470 -0.004 0.000 0.302 75 S C -0.085 174.513 174.600 -0.003 0.000 1.143 75 S CA 0.788 58.986 58.200 -0.003 0.000 1.080 75 S CB -1.353 61.846 63.200 -0.002 0.000 1.081 75 S HN 0.214 8.522 8.310 -0.003 0.000 0.522 76 G N 0.000 108.798 108.800 -0.004 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 76 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 76 G HN 0.000 8.287 8.290 -0.005 0.000 0.925