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 2d8x_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCHQ CGEFIIGRVI KAMNNSWHPE CFRCDLCQEV LADIGFVKNA DATA SEQUENCE GRHLCRPCHN REKASGPSSG 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 3.946 3.960 -0.023 0.000 0.000 1 G C 0.000 174.885 174.900 -0.025 0.000 0.000 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.000 2 S N 0.576 116.256 115.700 -0.032 0.000 2.570 2 S HA 0.199 4.649 4.470 -0.033 0.000 0.270 2 S C -1.871 172.695 174.600 -0.057 0.000 1.149 2 S CA -0.216 57.962 58.200 -0.037 0.000 0.837 2 S CB 1.640 64.822 63.200 -0.031 0.000 1.124 2 S HN 0.100 8.389 8.310 -0.035 0.000 0.465 3 S N 1.838 117.497 115.700 -0.069 0.000 2.659 3 S HA 0.239 4.631 4.470 -0.130 0.000 0.312 3 S C 0.109 174.611 174.600 -0.163 0.000 1.114 3 S CA -0.195 57.935 58.200 -0.116 0.000 1.063 3 S CB 0.843 63.982 63.200 -0.102 0.000 0.996 3 S HN 0.067 8.346 8.310 -0.052 0.000 0.478 4 G N 5.511 114.142 108.800 -0.282 0.000 2.731 4 G HA2 -0.170 3.345 3.960 -0.742 0.000 0.686 4 G HA3 -0.170 3.451 3.960 -0.566 0.000 0.686 4 G C -0.602 174.286 174.900 -0.020 0.000 1.395 4 G CA -0.277 44.563 45.100 -0.433 0.000 0.870 4 G HN 0.166 8.296 8.290 -0.267 0.000 0.591 5 S N 1.580 117.411 115.700 0.217 0.000 2.517 5 S HA -0.057 4.467 4.470 0.090 0.000 0.228 5 S C -0.101 174.620 174.600 0.203 0.000 1.060 5 S CA 1.814 60.127 58.200 0.189 0.000 0.937 5 S CB 1.123 64.418 63.200 0.158 0.000 0.840 5 S HN 0.210 8.737 8.310 0.361 0.000 0.546 6 S N 0.998 116.872 115.700 0.290 0.000 2.718 6 S HA 0.197 4.657 4.470 -0.018 0.000 0.294 6 S C -1.682 172.777 174.600 -0.235 0.000 1.157 6 S CA 0.364 58.553 58.200 -0.019 0.000 1.121 6 S CB 1.530 64.653 63.200 -0.127 0.000 1.015 6 S HN -0.423 8.221 8.310 0.556 0.000 0.479 7 G N 1.921 110.670 108.800 -0.085 0.000 2.432 7 G HA2 0.492 4.250 3.960 -0.337 0.000 0.331 7 G HA3 0.492 4.517 3.960 0.108 0.000 0.331 7 G C -1.904 172.821 174.900 -0.291 0.000 1.170 7 G CA -1.561 43.462 45.100 -0.128 0.000 0.943 7 G HN -0.298 7.974 8.290 -0.030 0.000 0.483 8 C N 3.570 122.641 119.300 -0.381 0.000 2.657 8 C HA 0.143 4.404 4.460 -0.577 -0.147 0.420 8 C C 0.820 175.589 174.990 -0.368 0.000 1.323 8 C CA -0.236 58.500 59.018 -0.470 0.000 1.894 8 C CB 0.150 27.557 27.740 -0.556 0.000 2.681 8 C HN -0.180 7.829 8.230 -0.368 0.000 0.613 9 H N 5.745 124.328 119.070 -0.812 0.000 2.451 9 H HA -0.018 4.251 4.556 -0.478 0.000 0.294 9 H C 1.328 176.432 175.328 -0.374 0.000 1.028 9 H CA 2.569 58.171 56.048 -0.743 0.000 1.349 9 H CB 0.559 29.531 29.762 -1.316 0.000 1.444 9 H HN 0.241 7.902 8.280 -1.033 0.000 0.538 10 Q N -0.394 119.298 119.800 -0.180 0.000 1.935 10 Q HA -0.281 4.152 4.340 0.155 0.000 0.212 10 Q C 1.651 177.657 176.000 0.009 0.000 1.008 10 Q CA 2.349 58.223 55.803 0.119 0.000 0.868 10 Q CB -0.045 28.928 28.738 0.392 0.000 0.946 10 Q HN 0.308 8.450 8.270 -0.213 0.000 0.418 11 C N -6.596 112.743 119.300 0.066 0.000 2.519 11 C HA 0.385 4.864 4.460 0.031 0.000 0.281 11 C C 1.045 176.039 174.990 0.007 0.000 1.331 11 C CA 0.060 59.110 59.018 0.053 0.000 1.725 11 C CB 1.710 29.519 27.740 0.115 0.000 2.079 11 C HN -0.118 8.192 8.230 0.134 0.000 0.496 12 G N 0.350 109.152 108.800 0.002 0.000 2.436 12 G HA2 -0.264 3.839 3.960 -0.058 0.000 0.204 12 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.204 12 G C -0.928 174.006 174.900 0.057 0.000 1.026 12 G CA -0.271 44.823 45.100 -0.011 0.000 0.658 12 G HN -0.343 7.957 8.290 0.016 0.000 0.499 13 E N 1.121 121.397 120.200 0.128 0.000 2.492 13 E HA -0.196 4.247 4.350 0.155 0.000 0.266 13 E C -0.552 176.188 176.600 0.233 0.000 1.047 13 E CA 0.691 57.208 56.400 0.195 0.000 0.968 13 E CB 0.519 30.348 29.700 0.215 0.000 0.960 13 E HN -0.414 7.957 8.360 0.124 0.064 0.452 14 F N 1.308 121.302 119.950 0.073 0.000 2.443 14 F HA -0.094 4.416 4.527 -0.030 0.000 0.353 14 F C 0.307 176.175 175.800 0.114 0.000 1.101 14 F CA 0.766 58.786 58.000 0.034 0.000 1.226 14 F CB 0.761 39.772 39.000 0.018 0.000 1.140 14 F HN 0.123 8.624 8.300 0.335 0.000 0.557 15 I N 8.109 128.309 120.570 -0.616 0.000 2.371 15 I HA 0.096 4.356 4.170 0.150 0.000 0.290 15 I C -0.570 175.332 176.117 -0.358 0.000 1.028 15 I CA 0.165 61.257 61.300 -0.346 0.000 1.345 15 I CB 0.418 38.135 38.000 -0.472 0.000 1.407 15 I HN -0.388 7.182 8.210 -1.067 0.000 0.501 16 I N 5.886 126.428 120.570 -0.047 0.000 2.439 16 I HA 0.089 4.242 4.170 -0.029 0.000 0.283 16 I C 0.681 176.808 176.117 0.018 0.000 1.023 16 I CA -0.313 60.991 61.300 0.007 0.000 1.100 16 I CB 0.688 38.746 38.000 0.097 0.000 1.238 16 I HN 0.375 8.624 8.210 0.065 0.000 0.445 17 G N 9.218 118.018 108.800 0.001 0.000 3.597 17 G HA2 -0.288 3.681 3.960 0.015 0.000 0.202 17 G HA3 -0.288 3.684 3.960 0.021 0.000 0.202 17 G C -0.945 173.957 174.900 0.002 0.000 1.702 17 G CA -0.084 45.023 45.100 0.011 0.000 1.354 17 G HN 0.515 8.796 8.290 -0.015 0.000 0.609 18 R N 3.646 124.152 120.500 0.011 0.000 2.393 18 R HA 0.268 4.609 4.340 0.002 0.000 0.315 18 R C -1.351 174.946 176.300 -0.005 0.000 0.952 18 R CA -0.695 55.412 56.100 0.011 0.000 0.842 18 R CB 1.011 31.331 30.300 0.033 0.000 1.163 18 R HN -0.087 8.198 8.270 0.026 0.000 0.450 19 V N 6.341 126.235 119.914 -0.034 0.000 2.334 19 V HA 0.124 4.188 4.120 -0.093 0.000 0.281 19 V C -0.969 175.103 176.094 -0.036 0.000 1.016 19 V CA -1.245 61.013 62.300 -0.070 0.000 0.832 19 V CB 1.583 33.336 31.823 -0.116 0.000 0.999 19 V HN 0.453 8.627 8.190 -0.026 0.000 0.439 20 I N 8.906 129.464 120.570 -0.019 0.000 2.308 20 I HA -0.026 4.127 4.170 -0.027 0.000 0.293 20 I C -1.048 175.023 176.117 -0.076 0.000 1.078 20 I CA -2.217 59.060 61.300 -0.039 0.000 1.292 20 I CB -1.618 36.362 38.000 -0.033 0.000 1.423 20 I HN 0.711 8.913 8.210 -0.013 0.000 0.493 21 K N 8.781 129.136 120.400 -0.074 0.000 2.316 21 K HA 0.088 4.581 4.320 0.008 -0.168 0.289 21 K C -0.817 175.661 176.600 -0.203 0.000 1.070 21 K CA -0.788 55.463 56.287 -0.060 0.000 0.928 21 K CB -0.561 31.930 32.500 -0.014 0.000 1.039 21 K HN 0.050 8.272 8.250 -0.046 0.000 0.480 22 A N 2.648 125.268 122.820 -0.334 0.000 2.610 22 A HA 0.393 4.573 4.320 -0.233 0.000 0.291 22 A C -1.318 176.086 177.584 -0.301 0.000 1.086 22 A CA -0.593 51.034 52.037 -0.682 0.000 0.677 22 A CB 3.114 20.753 19.000 -2.269 0.000 1.278 22 A HN 0.884 8.894 8.150 -0.055 0.107 0.414 23 M N -2.197 117.327 119.600 -0.127 0.000 2.375 23 M HA -0.502 4.071 4.480 0.155 0.000 0.197 23 M C -1.422 174.958 176.300 0.133 0.000 0.414 23 M CA 1.533 56.881 55.300 0.081 0.000 0.442 23 M CB -2.259 30.386 32.600 0.075 0.000 1.527 23 M HN 0.434 8.723 8.290 -0.002 0.000 0.864 24 N N -6.030 112.731 118.700 0.101 0.000 2.758 24 N HA -0.319 4.451 4.740 0.051 0.000 0.248 24 N C -1.753 173.790 175.510 0.055 0.000 1.076 24 N CA 0.905 53.994 53.050 0.066 0.000 0.696 24 N CB -0.720 37.792 38.487 0.043 0.000 0.979 24 N HN 0.270 8.669 8.380 0.090 0.034 0.550 25 N N -4.157 114.626 118.700 0.138 0.000 3.127 25 N HA 0.318 5.001 4.740 -0.094 0.000 0.239 25 N C -2.009 173.543 175.510 0.070 0.000 1.407 25 N CA -0.435 52.629 53.050 0.023 0.000 0.891 25 N CB 4.557 42.944 38.487 -0.166 0.000 1.447 25 N HN -0.222 8.167 8.380 0.188 0.103 0.507 26 S N -0.610 114.933 115.700 -0.263 0.000 2.562 26 S HA 0.360 4.983 4.470 0.034 -0.132 0.275 26 S C -0.417 173.886 174.600 -0.496 0.000 1.281 26 S CA 0.085 58.165 58.200 -0.200 0.000 1.045 26 S CB 1.120 64.174 63.200 -0.243 0.000 0.962 26 S HN 0.343 8.449 8.310 -0.341 0.000 0.503 27 W N -0.391 120.725 121.300 -0.306 0.000 3.018 27 W HA 0.315 4.807 4.660 -0.279 0.000 0.352 27 W C -0.950 175.415 176.519 -0.258 0.000 1.230 27 W CA -0.538 56.645 57.345 -0.270 0.000 1.162 27 W CB 2.625 31.959 29.460 -0.211 0.000 1.483 27 W HN 0.348 8.505 8.180 0.118 0.094 0.584 28 H N 0.729 119.935 119.070 0.226 0.000 2.505 28 H HA 0.430 5.024 4.556 0.063 0.000 0.355 28 H C -0.073 175.339 175.328 0.139 0.000 1.179 28 H CA -1.719 54.403 56.048 0.123 0.000 1.343 28 H CB 0.945 30.763 29.762 0.095 0.000 1.501 28 H HN 0.219 8.672 8.280 0.288 0.000 0.569 29 P HA -0.044 4.463 4.420 0.146 0.000 0.239 29 P C -1.094 176.286 177.300 0.133 0.000 1.184 29 P CA 1.082 64.273 63.100 0.152 0.000 0.760 29 P CB 0.307 32.069 31.700 0.104 0.000 0.884 30 E N -5.074 115.219 120.200 0.155 0.000 2.474 30 E HA 0.028 4.422 4.350 0.073 0.000 0.215 30 E C -0.198 176.481 176.600 0.132 0.000 0.867 30 E CA 0.233 56.694 56.400 0.102 0.000 1.135 30 E CB -0.178 29.554 29.700 0.052 0.000 1.147 30 E HN -0.058 8.338 8.360 0.220 0.096 0.534 31 C N -0.627 118.812 119.300 0.232 0.000 2.543 31 C HA -0.054 4.529 4.460 0.205 0.000 0.281 31 C C 0.560 175.725 174.990 0.292 0.000 1.276 31 C CA 2.567 61.753 59.018 0.280 0.000 1.700 31 C CB -0.430 27.552 27.740 0.403 0.000 2.093 31 C HN -0.112 8.189 8.230 0.294 0.106 0.488 32 F N 3.837 123.863 119.950 0.126 0.000 2.526 32 F HA -0.145 4.365 4.527 -0.029 0.000 0.327 32 F C -1.743 173.963 175.800 -0.157 0.000 1.271 32 F CA 0.408 58.370 58.000 -0.064 0.000 0.992 32 F CB -1.668 37.188 39.000 -0.240 0.000 1.284 32 F HN -0.657 7.922 8.300 0.464 0.000 0.635 33 R N 3.855 124.106 120.500 -0.416 0.000 2.902 33 R HA 0.471 4.660 4.340 -0.423 -0.103 0.258 33 R C -1.550 174.208 176.300 -0.904 0.000 1.071 33 R CA -2.329 53.476 56.100 -0.490 0.000 1.024 33 R CB 3.856 34.028 30.300 -0.213 0.000 1.184 33 R HN -0.410 7.706 8.270 -0.240 0.010 0.492 34 C N 0.331 119.277 119.300 -0.591 0.000 2.775 34 C HA -0.083 4.138 4.460 -0.668 -0.161 0.391 34 C C 1.363 176.104 174.990 -0.413 0.000 1.295 34 C CA 0.835 59.539 59.018 -0.523 0.000 2.119 34 C CB 0.804 28.395 27.740 -0.249 0.000 2.705 34 C HN 0.001 7.929 8.230 -0.390 0.067 0.710 35 D N 1.349 121.629 120.400 -0.200 0.000 2.369 35 D HA 0.162 4.821 4.640 0.032 0.000 0.211 35 D C -0.135 176.163 176.300 -0.003 0.000 1.077 35 D CA 1.541 55.542 54.000 0.003 0.000 0.842 35 D CB 0.281 41.171 40.800 0.150 0.000 0.947 35 D HN 0.255 8.525 8.370 -0.168 0.000 0.509 36 L N -1.871 119.330 121.223 -0.037 0.000 2.730 36 L HA 0.246 4.583 4.340 -0.005 0.000 0.236 36 L C 0.392 177.243 176.870 -0.031 0.000 1.061 36 L CA 1.067 55.895 54.840 -0.019 0.000 0.898 36 L CB 1.937 43.990 42.059 -0.009 0.000 1.270 36 L HN -0.453 7.669 8.230 -0.075 0.063 0.500 37 C N -5.774 113.494 119.300 -0.055 0.000 3.559 37 C HA 0.176 4.615 4.460 -0.036 0.000 0.314 37 C C -0.462 174.487 174.990 -0.069 0.000 1.419 37 C CA -1.633 57.354 59.018 -0.052 0.000 1.775 37 C CB 1.734 29.445 27.740 -0.048 0.000 2.430 37 C HN -0.635 7.549 8.230 -0.077 0.000 0.686 38 Q N -1.703 118.034 119.800 -0.104 0.000 2.452 38 Q HA -0.483 3.961 4.340 -0.186 -0.215 0.318 38 Q C -1.448 174.479 176.000 -0.120 0.000 1.386 38 Q CA 1.105 56.834 55.803 -0.123 0.000 0.872 38 Q CB -2.346 26.352 28.738 -0.065 0.000 1.151 38 Q HN -0.007 8.121 8.270 -0.116 0.073 0.417 39 E N -1.344 118.767 120.200 -0.149 0.000 2.156 39 E HA 0.085 4.387 4.350 -0.080 0.000 0.279 39 E C -0.459 176.055 176.600 -0.143 0.000 0.965 39 E CA -1.796 54.536 56.400 -0.113 0.000 0.789 39 E CB 1.584 31.233 29.700 -0.087 0.000 1.098 39 E HN -0.518 7.771 8.360 -0.181 -0.038 0.397 40 V N 7.331 127.193 119.914 -0.085 0.000 2.539 40 V HA -0.356 3.861 4.120 -0.075 -0.142 0.294 40 V C -0.182 175.878 176.094 -0.057 0.000 0.994 40 V CA 1.799 64.063 62.300 -0.059 0.000 1.169 40 V CB -0.331 31.490 31.823 -0.003 0.000 0.898 40 V HN 0.655 8.810 8.190 -0.058 0.000 0.471 41 L N 4.704 125.868 121.223 -0.098 0.000 3.084 41 L HA 0.260 4.607 4.340 0.012 0.000 0.238 41 L C -0.304 176.687 176.870 0.202 0.000 1.327 41 L CA -1.377 53.454 54.840 -0.016 0.000 1.094 41 L CB -1.637 40.286 42.059 -0.228 0.000 1.477 41 L HN 0.339 8.465 8.230 -0.173 0.000 0.514 42 A N 0.338 123.249 122.820 0.151 0.000 1.909 42 A HA -0.095 4.344 4.320 0.198 0.000 0.209 42 A C 0.823 178.481 177.584 0.124 0.000 1.247 42 A CA 2.211 54.342 52.037 0.156 0.000 0.660 42 A CB 0.237 19.307 19.000 0.116 0.000 0.910 42 A HN -0.576 7.552 8.150 0.091 0.076 0.465 43 D N -1.703 118.749 120.400 0.088 0.000 2.369 43 D HA -0.061 4.621 4.640 0.069 0.000 0.231 43 D C 1.702 178.041 176.300 0.065 0.000 0.967 43 D CA 1.933 55.973 54.000 0.068 0.000 0.905 43 D CB 0.264 41.092 40.800 0.046 0.000 1.044 43 D HN 0.049 8.464 8.370 0.076 0.000 0.487 44 I N -4.114 116.490 120.570 0.057 0.000 2.454 44 I HA -0.132 4.058 4.170 0.033 0.000 0.254 44 I C 0.230 176.383 176.117 0.061 0.000 1.156 44 I CA 1.131 62.457 61.300 0.044 0.000 1.433 44 I CB 0.127 38.142 38.000 0.025 0.000 1.082 44 I HN -0.233 8.009 8.210 0.053 0.000 0.432 45 G N -1.417 107.455 108.800 0.119 0.000 2.663 45 G HA2 -0.255 3.881 3.960 0.293 0.000 0.686 45 G HA3 -0.255 3.754 3.960 0.082 0.000 0.686 45 G C -2.023 173.013 174.900 0.227 0.000 1.288 45 G CA -0.888 44.319 45.100 0.178 0.000 0.836 45 G HN -0.427 7.910 8.290 0.133 0.032 0.584 46 F N -2.602 117.363 119.950 0.025 0.000 2.640 46 F HA 0.691 5.263 4.527 -0.095 -0.103 0.324 46 F C -1.787 173.989 175.800 -0.041 0.000 1.077 46 F CA -3.002 54.979 58.000 -0.031 0.000 0.965 46 F CB 3.273 42.274 39.000 0.003 0.000 1.351 46 F HN -0.326 8.033 8.300 0.098 0.000 0.487 47 V N 1.801 121.650 119.914 -0.109 0.000 2.447 47 V HA 0.142 3.991 4.120 -0.451 0.000 0.292 47 V C -0.901 175.098 176.094 -0.158 0.000 1.021 47 V CA -1.488 60.629 62.300 -0.304 0.000 0.850 47 V CB 2.242 33.799 31.823 -0.444 0.000 1.005 47 V HN 0.816 8.967 8.190 0.087 0.091 0.426 48 K N 7.474 127.797 120.400 -0.128 0.000 2.412 48 K HA -0.089 4.438 4.320 0.138 -0.124 0.284 48 K C -0.786 175.775 176.600 -0.066 0.000 1.046 48 K CA 0.163 56.459 56.287 0.015 0.000 0.999 48 K CB -0.605 31.926 32.500 0.051 0.000 0.941 48 K HN 0.279 8.371 8.250 -0.263 0.000 0.474 49 N N 3.632 122.326 118.700 -0.010 0.000 2.406 49 N HA 0.028 4.764 4.740 -0.008 0.000 0.283 49 N C -1.083 174.449 175.510 0.037 0.000 1.074 49 N CA 0.460 53.510 53.050 0.000 0.000 0.916 49 N CB 1.613 40.105 38.487 0.008 0.000 1.639 49 N HN -0.172 8.231 8.380 0.039 0.000 0.485 50 A N 5.033 127.875 122.820 0.037 0.000 2.771 50 A HA -0.292 4.049 4.320 0.034 0.000 0.294 50 A C 0.203 177.810 177.584 0.038 0.000 1.500 50 A CA 1.333 53.393 52.037 0.038 0.000 0.829 50 A CB -1.436 17.589 19.000 0.042 0.000 0.998 50 A HN 0.785 8.954 8.150 0.032 0.000 0.526 51 G N -5.562 103.262 108.800 0.040 0.000 2.198 51 G HA2 -0.411 3.578 3.960 0.049 0.000 0.260 51 G HA3 -0.411 3.572 3.960 0.038 0.000 0.260 51 G C -0.670 174.249 174.900 0.032 0.000 1.025 51 G CA 0.289 45.414 45.100 0.041 0.000 0.769 51 G HN 0.297 8.582 8.290 0.039 0.028 0.507 52 R N -1.925 118.601 120.500 0.044 0.000 2.673 52 R HA 0.342 4.661 4.340 -0.035 0.000 0.281 52 R C -1.906 174.471 176.300 0.128 0.000 0.991 52 R CA -2.042 54.087 56.100 0.048 0.000 0.896 52 R CB 3.579 33.925 30.300 0.076 0.000 1.201 52 R HN -0.201 7.951 8.270 0.054 0.150 0.457 53 H N 1.964 121.005 119.070 -0.048 0.000 2.782 53 H HA 0.168 4.759 4.556 0.059 0.000 0.285 53 H C -1.562 173.674 175.328 -0.153 0.000 1.093 53 H CA -2.849 53.129 56.048 -0.117 0.000 1.410 53 H CB -1.515 27.955 29.762 -0.486 0.000 1.439 53 H HN 0.312 8.610 8.280 0.031 0.000 0.469 54 L N 2.638 123.875 121.223 0.025 0.000 2.279 54 L HA 0.543 4.809 4.340 -0.123 0.000 0.262 54 L C -0.529 176.320 176.870 -0.035 0.000 1.019 54 L CA -2.182 52.635 54.840 -0.039 0.000 0.823 54 L CB 4.310 46.395 42.059 0.042 0.000 1.358 54 L HN -0.314 7.970 8.230 0.090 0.000 0.432 55 C N -3.535 115.745 119.300 -0.033 0.000 2.366 55 C HA 0.564 5.020 4.460 -0.006 0.000 0.345 55 C C 1.535 176.555 174.990 0.050 0.000 1.209 55 C CA -1.983 57.029 59.018 -0.010 0.000 2.050 55 C CB 2.890 30.605 27.740 -0.042 0.000 2.359 55 C HN 0.075 8.281 8.230 -0.041 0.000 0.527 56 R N 2.221 122.753 120.500 0.053 0.000 2.189 56 R HA -0.391 4.055 4.340 0.178 0.000 0.252 56 R C 0.007 176.339 176.300 0.053 0.000 1.134 56 R CA 5.404 61.556 56.100 0.087 0.000 0.954 56 R CB -2.665 27.661 30.300 0.043 0.000 0.890 56 R HN 0.612 8.899 8.270 0.028 0.000 0.443 57 P HA -0.225 4.188 4.420 -0.013 0.000 0.211 57 P C 1.808 179.103 177.300 -0.008 0.000 1.181 57 P CA 2.800 65.897 63.100 -0.004 0.000 0.929 57 P CB -0.468 31.226 31.700 -0.009 0.000 0.789 58 C N -3.540 115.763 119.300 0.005 0.000 2.491 58 C HA -0.331 4.123 4.460 -0.009 0.000 0.283 58 C C 2.058 177.062 174.990 0.023 0.000 1.238 58 C CA 4.772 63.794 59.018 0.008 0.000 1.735 58 C CB -1.846 25.899 27.740 0.009 0.000 2.080 58 C HN -0.617 7.616 8.230 0.005 0.000 0.463 59 H N 1.310 120.367 119.070 -0.022 0.000 2.330 59 H HA -0.532 4.019 4.556 -0.009 0.000 0.290 59 H C 1.975 177.294 175.328 -0.015 0.000 1.111 59 H CA 3.647 59.686 56.048 -0.015 0.000 1.226 59 H CB -0.592 29.159 29.762 -0.018 0.000 1.355 59 H HN 0.013 8.382 8.280 0.148 0.000 0.485 60 N N -1.810 116.692 118.700 -0.329 0.000 2.120 60 N HA -0.286 4.110 4.740 -0.573 0.000 0.188 60 N C 2.840 178.225 175.510 -0.208 0.000 1.024 60 N CA 3.115 55.955 53.050 -0.350 0.000 0.852 60 N CB -0.448 37.941 38.487 -0.164 0.000 1.003 60 N HN 0.225 8.436 8.380 -0.100 0.109 0.424 61 R N -0.679 119.750 120.500 -0.119 0.000 2.092 61 R HA -0.219 4.079 4.340 -0.070 0.000 0.231 61 R C 1.815 178.074 176.300 -0.068 0.000 1.119 61 R CA 2.789 58.845 56.100 -0.074 0.000 0.970 61 R CB -0.118 30.157 30.300 -0.042 0.000 0.864 61 R HN 0.103 8.211 8.270 -0.094 0.106 0.440 62 E N -1.452 118.709 120.200 -0.065 0.000 2.008 62 E HA -0.224 4.114 4.350 -0.021 0.000 0.191 62 E C 1.281 177.850 176.600 -0.051 0.000 0.986 62 E CA 2.211 58.592 56.400 -0.033 0.000 0.807 62 E CB 0.164 29.873 29.700 0.014 0.000 0.766 62 E HN -0.204 8.031 8.360 -0.070 0.083 0.450 63 K N -2.404 117.936 120.400 -0.100 0.000 2.218 63 K HA -0.311 3.997 4.320 -0.021 0.000 0.205 63 K C 0.969 177.513 176.600 -0.093 0.000 1.046 63 K CA 1.466 57.696 56.287 -0.095 0.000 0.933 63 K CB -0.294 32.090 32.500 -0.194 0.000 0.728 63 K HN -0.115 8.048 8.250 -0.145 0.000 0.454 64 A N 1.764 124.515 122.820 -0.116 0.000 2.547 64 A HA -0.251 4.016 4.320 -0.088 0.000 0.269 64 A C -0.310 177.245 177.584 -0.048 0.000 1.041 64 A CA 0.357 52.345 52.037 -0.081 0.000 0.855 64 A CB -0.230 18.727 19.000 -0.072 0.000 0.934 64 A HN -0.538 7.489 8.150 -0.149 0.033 0.521 65 S N 3.900 119.576 115.700 -0.039 0.000 2.533 65 S HA -0.127 4.331 4.470 -0.020 0.000 0.282 65 S C 1.056 175.643 174.600 -0.021 0.000 1.304 65 S CA 0.227 58.413 58.200 -0.024 0.000 1.063 65 S CB 0.801 63.989 63.200 -0.019 0.000 0.881 65 S HN -0.226 8.057 8.310 -0.044 0.000 0.493 66 G N 4.178 112.969 108.800 -0.016 0.000 2.669 66 G HA2 -0.136 3.815 3.960 -0.014 0.000 0.227 66 G HA3 -0.136 3.818 3.960 -0.010 0.000 0.227 66 G C -0.967 173.925 174.900 -0.013 0.000 1.210 66 G CA -0.901 44.191 45.100 -0.013 0.000 0.855 66 G HN 0.201 8.483 8.290 -0.013 0.000 0.551 67 P HA -0.100 4.312 4.420 -0.013 0.000 0.221 67 P C -0.185 177.110 177.300 -0.009 0.000 1.150 67 P CA 0.605 63.698 63.100 -0.012 0.000 0.800 67 P CB 0.808 32.501 31.700 -0.011 0.000 0.787 68 S N 0.145 115.840 115.700 -0.008 0.000 2.473 68 S HA 0.118 4.584 4.470 -0.006 0.000 0.312 68 S C -0.720 173.877 174.600 -0.006 0.000 1.087 68 S CA 0.106 58.302 58.200 -0.006 0.000 1.077 68 S CB -0.172 63.025 63.200 -0.005 0.000 1.065 68 S HN -0.198 8.079 8.310 -0.008 0.028 0.510 69 S N 4.562 120.258 115.700 -0.006 0.000 2.707 69 S HA 0.193 4.660 4.470 -0.005 0.000 0.312 69 S C 0.151 174.748 174.600 -0.004 0.000 1.116 69 S CA -0.122 58.075 58.200 -0.005 0.000 1.078 69 S CB 0.974 64.171 63.200 -0.006 0.000 0.997 69 S HN 0.031 8.337 8.310 -0.006 0.000 0.477 70 G N 0.000 108.798 108.800 -0.004 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 70 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 70 G HN 0.000 8.288 8.290 -0.003 0.000 0.925