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 3ci2_1_A DATA FIRST_RESID 20 DATA SEQUENCE LKTEWPELVG KSVEEAKKVI LQDKPEAQII VLPVGTIVTM EYRIDRVRLF DATA SEQUENCE VDKLDNIAQV PRVG 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 20 L HA 0.000 4.311 4.340 -0.048 0.000 0.249 20 L C 0.000 176.802 176.870 -0.113 0.000 1.165 20 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 20 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 21 K N 2.253 122.567 120.400 -0.143 0.000 3.000 21 K HA 0.223 4.339 4.320 -0.340 0.000 0.239 21 K C -0.494 175.842 176.600 -0.439 0.000 1.269 21 K CA -0.925 55.180 56.287 -0.304 0.000 1.220 21 K CB -1.736 30.624 32.500 -0.234 0.000 1.645 21 K HN 0.188 8.385 8.250 -0.089 0.000 0.423 22 T N -1.742 112.637 114.554 -0.291 0.000 3.264 22 T HA 0.044 4.393 4.350 -0.000 0.000 0.257 22 T C -1.372 173.255 174.700 -0.122 0.000 0.976 22 T CA -0.841 61.188 62.100 -0.118 0.000 0.908 22 T CB 0.484 69.365 68.868 0.022 0.000 1.082 22 T HN -0.475 7.552 8.240 -0.214 0.084 0.567 23 E N 0.381 120.237 120.200 -0.574 0.000 2.392 23 E HA 0.301 4.873 4.350 0.164 -0.123 0.279 23 E C -2.618 173.670 176.600 -0.520 0.000 0.964 23 E CA -0.603 55.649 56.400 -0.248 0.000 0.777 23 E CB 3.479 33.090 29.700 -0.147 0.000 1.249 23 E HN -0.415 7.198 8.360 -1.030 0.129 0.449 24 W N 1.018 122.329 121.300 0.019 0.000 2.387 24 W HA 0.661 5.556 4.660 0.013 -0.226 0.285 24 W C -2.000 174.528 176.519 0.015 0.000 1.011 24 W CA -1.980 55.374 57.345 0.015 0.000 1.576 24 W CB 1.953 31.421 29.460 0.013 0.000 1.540 24 W HN 0.279 8.693 8.180 0.390 0.000 0.383 25 P HA -0.094 4.384 4.420 0.097 0.000 0.222 25 P C 0.739 178.088 177.300 0.082 0.000 1.157 25 P CA 1.796 64.946 63.100 0.083 0.000 0.816 25 P CB 0.328 32.048 31.700 0.033 0.000 0.813 26 E N -0.318 119.930 120.200 0.080 0.000 2.331 26 E HA -0.242 4.138 4.350 0.050 0.000 0.199 26 E C -0.054 176.599 176.600 0.089 0.000 1.008 26 E CA 2.324 58.767 56.400 0.073 0.000 0.843 26 E CB -1.840 27.901 29.700 0.068 0.000 0.761 26 E HN 0.587 8.987 8.360 0.067 0.000 0.507 27 L N -7.580 113.717 121.223 0.123 0.000 2.818 27 L HA 0.334 4.718 4.340 0.073 0.000 0.243 27 L C -0.968 175.944 176.870 0.071 0.000 1.185 27 L CA -1.215 53.683 54.840 0.096 0.000 0.988 27 L CB -0.473 41.658 42.059 0.119 0.000 1.292 27 L HN -0.916 7.354 8.230 0.164 0.059 0.519 28 V N 0.976 120.932 119.914 0.070 0.000 3.376 28 V HA -0.413 3.741 4.120 0.058 0.000 0.303 28 V C 1.448 177.565 176.094 0.039 0.000 1.100 28 V CA 2.106 64.439 62.300 0.055 0.000 1.126 28 V CB 0.295 32.150 31.823 0.053 0.000 1.085 28 V HN -0.342 7.834 8.190 0.075 0.058 0.480 29 G N 0.915 109.734 108.800 0.033 0.000 2.212 29 G HA2 -0.469 3.505 3.960 0.023 0.000 0.267 29 G HA3 -0.469 3.505 3.960 0.023 0.000 0.267 29 G C -1.201 173.710 174.900 0.019 0.000 1.002 29 G CA 0.739 45.853 45.100 0.024 0.000 0.729 29 G HN 0.065 8.377 8.290 0.036 0.000 0.517 30 K N -1.378 119.033 120.400 0.018 0.000 2.340 30 K HA 0.349 4.674 4.320 0.008 0.000 0.244 30 K C -1.088 175.514 176.600 0.003 0.000 0.973 30 K CA -2.465 53.828 56.287 0.010 0.000 0.828 30 K CB 3.756 36.262 32.500 0.010 0.000 1.226 30 K HN -0.507 7.680 8.250 0.023 0.077 0.437 31 S N 0.308 116.005 115.700 -0.005 0.000 2.632 31 S HA 0.736 5.430 4.470 -0.013 -0.232 0.271 31 S C 1.517 176.102 174.600 -0.026 0.000 1.260 31 S CA -1.329 56.862 58.200 -0.013 0.000 1.010 31 S CB 1.650 64.843 63.200 -0.013 0.000 0.965 31 S HN 0.170 8.478 8.310 -0.004 0.000 0.534 32 V N 2.471 122.364 119.914 -0.035 0.000 2.250 32 V HA -0.483 3.600 4.120 -0.061 0.000 0.253 32 V C 1.211 177.267 176.094 -0.062 0.000 1.065 32 V CA 4.149 66.415 62.300 -0.056 0.000 1.039 32 V CB -0.347 31.439 31.823 -0.062 0.000 0.647 32 V HN 0.542 8.855 8.190 -0.030 -0.141 0.446 33 E N -1.896 118.274 120.200 -0.050 0.000 2.058 33 E HA -0.437 3.877 4.350 -0.060 0.000 0.194 33 E C 2.674 179.244 176.600 -0.050 0.000 0.997 33 E CA 3.201 59.571 56.400 -0.050 0.000 0.801 33 E CB -1.313 28.365 29.700 -0.037 0.000 0.746 33 E HN 0.204 8.539 8.360 -0.042 0.000 0.450 34 E N -0.790 119.388 120.200 -0.037 0.000 2.070 34 E HA -0.313 4.023 4.350 -0.023 0.000 0.197 34 E C 2.205 178.780 176.600 -0.042 0.000 1.004 34 E CA 2.839 59.222 56.400 -0.028 0.000 0.805 34 E CB -0.554 29.137 29.700 -0.015 0.000 0.744 34 E HN -0.523 7.817 8.360 -0.032 0.000 0.451 35 A N -1.072 121.714 122.820 -0.056 0.000 1.877 35 A HA -0.302 3.976 4.320 -0.069 0.000 0.216 35 A C 2.128 179.616 177.584 -0.161 0.000 1.186 35 A CA 3.260 55.241 52.037 -0.094 0.000 0.620 35 A CB -0.694 18.250 19.000 -0.094 0.000 0.822 35 A HN -0.182 7.862 8.150 -0.049 0.076 0.443 36 K N -1.378 118.935 120.400 -0.146 0.000 2.034 36 K HA -0.483 3.704 4.320 -0.223 0.000 0.214 36 K C 2.043 178.558 176.600 -0.141 0.000 1.051 36 K CA 3.690 59.879 56.287 -0.164 0.000 0.931 36 K CB -0.338 32.092 32.500 -0.115 0.000 0.715 36 K HN 0.257 8.262 8.250 -0.115 0.176 0.446 37 K N -0.886 119.458 120.400 -0.092 0.000 2.015 37 K HA -0.373 3.916 4.320 -0.053 0.000 0.216 37 K C 2.558 179.128 176.600 -0.051 0.000 1.052 37 K CA 3.339 59.592 56.287 -0.058 0.000 0.937 37 K CB -0.061 32.416 32.500 -0.037 0.000 0.719 37 K HN 0.004 8.200 8.250 -0.084 0.004 0.446 38 V N -0.865 119.017 119.914 -0.053 0.000 2.255 38 V HA -0.411 3.729 4.120 0.034 0.000 0.247 38 V C 2.188 178.269 176.094 -0.021 0.000 1.051 38 V CA 4.035 66.332 62.300 -0.004 0.000 1.018 38 V CB -0.628 31.216 31.823 0.035 0.000 0.641 38 V HN -0.385 7.695 8.190 -0.063 0.072 0.445 39 I N -0.723 119.697 120.570 -0.250 0.000 2.127 39 I HA -0.614 3.259 4.170 -0.495 0.000 0.241 39 I C 2.116 178.133 176.117 -0.166 0.000 1.075 39 I CA 4.643 65.628 61.300 -0.525 0.000 1.334 39 I CB -0.423 36.993 38.000 -0.973 0.000 1.040 39 I HN 0.176 8.215 8.210 -0.286 0.000 0.405 40 L N -1.877 119.258 121.223 -0.146 0.000 2.079 40 L HA -0.409 3.900 4.340 -0.051 0.000 0.210 40 L C 2.555 179.430 176.870 0.009 0.000 1.081 40 L CA 2.899 57.704 54.840 -0.059 0.000 0.752 40 L CB -0.847 41.173 42.059 -0.066 0.000 0.896 40 L HN 0.466 8.475 8.230 -0.185 0.110 0.433 41 Q N -0.280 119.535 119.800 0.024 0.000 2.096 41 Q HA -0.365 3.998 4.340 0.039 0.000 0.204 41 Q C 1.909 177.969 176.000 0.101 0.000 0.982 41 Q CA 3.072 58.909 55.803 0.057 0.000 0.850 41 Q CB -0.200 28.575 28.738 0.062 0.000 0.901 41 Q HN -0.332 7.831 8.270 -0.001 0.107 0.422 42 D N -0.886 119.621 120.400 0.178 0.000 2.103 42 D HA -0.068 4.674 4.640 0.169 0.000 0.199 42 D C 0.167 176.597 176.300 0.216 0.000 0.978 42 D CA 2.312 56.461 54.000 0.248 0.000 0.829 42 D CB 0.585 41.698 40.800 0.522 0.000 0.981 42 D HN -0.444 7.944 8.370 0.185 0.093 0.464 43 K N -1.266 119.272 120.400 0.231 0.000 2.877 43 K HA 0.561 4.963 4.320 0.136 0.000 0.176 43 K C -1.654 174.996 176.600 0.084 0.000 1.075 43 K CA -3.003 53.385 56.287 0.169 0.000 0.939 43 K CB -0.123 32.535 32.500 0.263 0.000 1.237 43 K HN 0.137 8.417 8.250 0.231 0.108 0.607 44 P HA -0.297 4.307 4.420 0.019 -0.173 0.236 44 P C -0.217 177.089 177.300 0.009 0.000 1.136 44 P CA 2.633 65.749 63.100 0.026 0.000 0.948 44 P CB 0.212 31.927 31.700 0.026 0.000 0.766 45 E N -7.505 112.704 120.200 0.015 0.000 2.478 45 E HA -0.115 4.232 4.350 -0.006 0.000 0.194 45 E C -0.337 176.258 176.600 -0.008 0.000 1.045 45 E CA -0.897 55.505 56.400 0.002 0.000 0.868 45 E CB -1.281 28.423 29.700 0.007 0.000 0.885 45 E HN -0.147 8.196 8.360 0.029 0.034 0.505 46 A N 1.668 124.482 122.820 -0.010 0.000 2.509 46 A HA -0.290 4.022 4.320 -0.013 0.000 0.282 46 A C -0.880 176.667 177.584 -0.062 0.000 1.159 46 A CA 0.834 52.847 52.037 -0.040 0.000 0.863 46 A CB -0.936 18.005 19.000 -0.098 0.000 1.029 46 A HN 0.404 8.396 8.150 0.005 0.161 0.542 47 Q N 4.705 124.478 119.800 -0.045 0.000 2.431 47 Q HA 0.004 4.313 4.340 -0.052 0.000 0.234 47 Q C -1.349 174.612 176.000 -0.065 0.000 1.203 47 Q CA -1.319 54.454 55.803 -0.049 0.000 0.902 47 Q CB -0.419 28.300 28.738 -0.033 0.000 1.455 47 Q HN 0.332 8.498 8.270 -0.029 0.086 0.515 48 I N 7.936 128.452 120.570 -0.091 0.000 2.301 48 I HA -0.027 4.074 4.170 -0.114 0.000 0.292 48 I C -1.838 174.216 176.117 -0.105 0.000 1.046 48 I CA -0.265 60.966 61.300 -0.116 0.000 1.282 48 I CB 0.366 38.267 38.000 -0.166 0.000 1.409 48 I HN -0.125 8.030 8.210 -0.092 0.000 0.484 49 I N 6.863 127.371 120.570 -0.103 0.000 2.498 49 I HA 0.196 4.311 4.170 -0.092 0.000 0.301 49 I C -1.212 174.815 176.117 -0.150 0.000 0.984 49 I CA -2.173 59.064 61.300 -0.104 0.000 1.204 49 I CB 1.461 39.411 38.000 -0.083 0.000 1.362 49 I HN 0.237 8.388 8.210 -0.098 0.000 0.471 50 V N 4.037 123.861 119.914 -0.150 0.000 2.837 50 V HA 0.119 4.092 4.120 -0.245 0.000 0.310 50 V C -1.505 174.433 176.094 -0.260 0.000 1.059 50 V CA -1.916 60.262 62.300 -0.202 0.000 1.004 50 V CB 1.970 33.709 31.823 -0.139 0.000 1.045 50 V HN -0.014 8.106 8.190 -0.117 0.000 0.465 51 L N 5.630 126.604 121.223 -0.416 0.000 2.464 51 L HA 0.560 4.765 4.340 -0.226 0.000 0.266 51 L C -2.464 174.261 176.870 -0.241 0.000 0.965 51 L CA -3.184 51.371 54.840 -0.475 0.000 0.833 51 L CB 4.495 45.899 42.059 -1.093 0.000 1.296 51 L HN 0.643 8.607 8.230 -0.443 0.000 0.405 52 P HA 0.147 4.743 4.420 0.091 -0.121 0.275 52 P C -0.335 177.161 177.300 0.327 0.000 1.276 52 P CA -0.782 62.403 63.100 0.141 0.000 0.782 52 P CB -0.235 31.516 31.700 0.085 0.000 0.851 53 V N 6.589 126.708 119.914 0.342 0.000 2.644 53 V HA -0.417 3.966 4.120 0.440 0.000 0.303 53 V C 1.027 177.180 176.094 0.097 0.000 1.058 53 V CA 3.063 65.535 62.300 0.286 0.000 1.228 53 V CB -0.547 31.380 31.823 0.173 0.000 0.861 53 V HN 0.830 9.055 8.190 0.244 0.111 0.484 54 G N 7.584 116.356 108.800 -0.048 0.000 2.436 54 G HA2 -0.364 3.525 3.960 -0.117 0.000 0.204 54 G HA3 -0.364 3.582 3.960 -0.022 0.000 0.204 54 G C 0.539 175.369 174.900 -0.116 0.000 1.026 54 G CA 0.189 45.239 45.100 -0.083 0.000 0.658 54 G HN 0.630 8.805 8.290 -0.190 0.000 0.499 55 T N 7.111 121.654 114.554 -0.017 0.000 4.597 55 T HA -0.216 4.158 4.350 0.040 0.000 0.214 55 T C -0.137 174.484 174.700 -0.132 0.000 0.868 55 T CA 1.625 63.756 62.100 0.052 0.000 1.157 55 T CB -1.384 67.653 68.868 0.281 0.000 1.378 55 T HN -0.162 8.089 8.240 0.114 0.057 1.011 56 I N 3.047 123.481 120.570 -0.227 0.000 2.872 56 I HA -0.305 3.538 4.170 -0.544 0.000 0.291 56 I C 0.795 176.858 176.117 -0.089 0.000 1.216 56 I CA 0.336 61.469 61.300 -0.278 0.000 1.424 56 I CB -0.325 37.570 38.000 -0.176 0.000 1.351 56 I HN -0.050 8.021 8.210 -0.162 0.042 0.592 57 V N 3.156 123.037 119.914 -0.054 0.000 4.781 57 V HA 0.315 4.477 4.120 0.070 0.000 0.288 57 V C -0.878 175.241 176.094 0.042 0.000 1.442 57 V CA -2.152 60.189 62.300 0.067 0.000 0.846 57 V CB 1.473 33.429 31.823 0.221 0.000 1.330 57 V HN 0.146 8.252 8.190 -0.139 0.000 0.450 58 T N -1.208 113.386 114.554 0.066 0.000 2.899 58 T HA 0.063 4.435 4.350 0.036 0.000 0.284 58 T C 0.444 175.171 174.700 0.045 0.000 1.004 58 T CA -0.339 61.792 62.100 0.051 0.000 1.043 58 T CB 0.958 69.862 68.868 0.060 0.000 1.013 58 T HN -0.016 8.281 8.240 0.095 0.000 0.518 59 M N 0.190 119.809 119.600 0.032 0.000 2.719 59 M HA 0.140 4.630 4.480 0.016 0.000 0.247 59 M C -0.139 176.179 176.300 0.030 0.000 1.287 59 M CA -0.824 54.489 55.300 0.021 0.000 1.004 59 M CB -0.320 32.286 32.600 0.010 0.000 1.514 59 M HN -0.031 8.276 8.290 0.029 0.000 0.462 60 E N -0.265 119.967 120.200 0.054 0.000 2.622 60 E HA -0.050 4.352 4.350 0.088 0.000 0.255 60 E C -1.103 175.578 176.600 0.135 0.000 1.313 60 E CA -0.679 55.774 56.400 0.089 0.000 1.011 60 E CB 0.757 30.511 29.700 0.090 0.000 1.173 60 E HN -0.268 8.007 8.360 0.058 0.120 0.601 61 Y N 0.091 120.409 120.300 0.030 0.000 2.473 61 Y HA 0.196 4.768 4.550 0.038 0.000 0.345 61 Y C -1.346 174.573 175.900 0.032 0.000 0.932 61 Y CA -2.131 55.988 58.100 0.032 0.000 1.124 61 Y CB -0.160 38.315 38.460 0.026 0.000 1.162 61 Y HN 0.283 8.694 8.280 0.218 0.000 0.629 62 R N 3.527 124.172 120.500 0.242 0.000 4.138 62 R HA 0.066 4.567 4.340 0.068 -0.120 0.206 62 R C 0.101 176.478 176.300 0.129 0.000 1.667 62 R CA -2.014 54.159 56.100 0.122 0.000 1.481 62 R CB -2.763 27.588 30.300 0.086 0.000 1.388 62 R HN 0.151 8.553 8.270 0.220 0.000 0.776 63 I N 2.593 123.242 120.570 0.131 0.000 2.399 63 I HA -0.363 4.099 4.170 0.225 -0.157 0.254 63 I C 0.024 176.176 176.117 0.058 0.000 1.146 63 I CA 1.976 63.347 61.300 0.119 0.000 1.412 63 I CB 0.362 38.312 38.000 -0.084 0.000 1.076 63 I HN 0.221 8.380 8.210 0.081 0.100 0.432 64 D N -4.890 115.519 120.400 0.016 0.000 2.384 64 D HA -0.297 4.341 4.640 -0.003 0.000 0.222 64 D C -0.480 175.823 176.300 0.005 0.000 0.976 64 D CA 1.619 55.620 54.000 0.002 0.000 0.915 64 D CB -0.327 40.466 40.800 -0.011 0.000 0.896 64 D HN 0.376 8.704 8.370 0.002 0.043 0.523 65 R N -2.633 117.883 120.500 0.025 0.000 2.771 65 R HA 0.359 4.767 4.340 -0.034 -0.088 0.274 65 R C -2.538 173.764 176.300 0.002 0.000 0.987 65 R CA -0.793 55.306 56.100 -0.002 0.000 0.908 65 R CB 4.233 34.533 30.300 0.000 0.000 1.213 65 R HN -0.149 7.929 8.270 0.056 0.226 0.468 66 V N 3.728 123.595 119.914 -0.079 0.000 2.266 66 V HA 0.102 4.395 4.120 0.028 -0.156 0.271 66 V C -0.339 175.702 176.094 -0.088 0.000 1.032 66 V CA -1.315 60.927 62.300 -0.097 0.000 0.806 66 V CB 0.636 32.227 31.823 -0.386 0.000 1.052 66 V HN 0.363 8.483 8.190 -0.118 0.000 0.449 67 R N 6.172 126.665 120.500 -0.012 0.000 2.485 67 R HA -0.241 4.026 4.340 -0.122 0.000 0.304 67 R C -1.733 174.510 176.300 -0.096 0.000 0.934 67 R CA 0.810 56.877 56.100 -0.054 0.000 1.102 67 R CB 0.410 30.752 30.300 0.071 0.000 0.906 67 R HN -0.299 7.999 8.270 0.047 0.000 0.407 68 L N 7.699 128.771 121.223 -0.251 0.000 2.435 68 L HA 0.419 4.705 4.340 -0.090 0.000 0.253 68 L C -2.574 174.069 176.870 -0.379 0.000 1.087 68 L CA -2.224 52.486 54.840 -0.216 0.000 0.950 68 L CB 0.993 42.941 42.059 -0.185 0.000 1.304 68 L HN -0.133 7.903 8.230 -0.323 0.000 0.453 69 F N 6.082 126.039 119.950 0.011 0.000 2.487 69 F HA 0.463 5.270 4.527 0.006 -0.277 0.364 69 F C 0.166 175.971 175.800 0.010 0.000 1.126 69 F CA 0.285 58.291 58.000 0.011 0.000 1.135 69 F CB -0.386 38.624 39.000 0.016 0.000 1.127 69 F HN -0.156 8.176 8.300 0.054 0.000 0.559 70 V N -0.672 119.279 119.914 0.063 0.000 3.177 70 V HA 0.702 4.946 4.120 0.052 -0.093 0.319 70 V C -0.830 175.307 176.094 0.071 0.000 1.125 70 V CA -3.621 58.706 62.300 0.044 0.000 1.029 70 V CB 3.067 34.881 31.823 -0.016 0.000 1.119 70 V HN 0.693 8.873 8.190 -0.016 0.000 0.452 71 D N 0.453 120.882 120.400 0.048 0.000 2.360 71 D HA 0.079 4.759 4.640 0.066 0.000 0.289 71 D C 1.076 177.399 176.300 0.037 0.000 1.183 71 D CA 0.027 54.056 54.000 0.049 0.000 1.082 71 D CB 0.425 41.247 40.800 0.035 0.000 1.146 71 D HN 0.210 8.577 8.370 0.033 0.023 0.545 72 K N -3.000 117.418 120.400 0.029 0.000 2.404 72 K HA -0.015 4.319 4.320 0.023 0.000 0.194 72 K C -0.721 175.886 176.600 0.013 0.000 1.023 72 K CA 1.274 57.573 56.287 0.021 0.000 1.094 72 K CB -0.176 32.336 32.500 0.020 0.000 0.841 72 K HN 0.370 8.637 8.250 0.029 0.000 0.523 73 L N -4.952 116.278 121.223 0.011 0.000 3.025 73 L HA 0.353 4.695 4.340 0.003 0.000 0.307 73 L C -0.844 176.027 176.870 0.002 0.000 1.303 73 L CA -0.910 53.934 54.840 0.005 0.000 0.817 73 L CB -0.084 41.979 42.059 0.007 0.000 1.227 73 L HN -0.903 7.672 8.230 0.015 -0.336 0.571 74 D N -1.530 118.870 120.400 -0.001 0.000 2.839 74 D HA -0.577 4.056 4.640 -0.012 0.000 0.229 74 D C -1.680 174.616 176.300 -0.007 0.000 1.170 74 D CA 1.918 55.912 54.000 -0.009 0.000 0.698 74 D CB -1.586 39.202 40.800 -0.019 0.000 1.067 74 D HN 0.323 8.632 8.370 0.001 0.061 0.422 75 N N -2.940 115.763 118.700 0.005 0.000 2.466 75 N HA 0.414 5.236 4.740 0.003 -0.080 0.294 75 N C -0.064 175.458 175.510 0.019 0.000 1.129 75 N CA -0.588 52.467 53.050 0.009 0.000 0.931 75 N CB 2.771 41.265 38.487 0.011 0.000 1.193 75 N HN -0.188 8.509 8.380 0.010 -0.312 0.500 76 I N 1.983 122.566 120.570 0.022 0.000 2.357 76 I HA -0.078 4.117 4.170 0.042 0.000 0.300 76 I C 0.093 176.237 176.117 0.046 0.000 1.159 76 I CA 0.980 62.303 61.300 0.037 0.000 1.339 76 I CB -1.793 36.229 38.000 0.037 0.000 1.458 76 I HN 0.877 8.984 8.210 0.016 0.113 0.577 77 A N 9.552 132.404 122.820 0.054 0.000 1.897 77 A HA -0.065 4.282 4.320 0.044 0.000 0.215 77 A C -0.152 177.470 177.584 0.064 0.000 1.181 77 A CA 1.747 53.818 52.037 0.057 0.000 0.620 77 A CB 0.345 19.383 19.000 0.064 0.000 0.821 77 A HN 0.392 8.532 8.150 0.056 0.044 0.443 78 Q N -2.096 117.757 119.800 0.089 0.000 2.351 78 Q HA 0.210 4.590 4.340 0.067 0.000 0.273 78 Q C -1.779 174.281 176.000 0.099 0.000 1.077 78 Q CA -1.219 54.639 55.803 0.092 0.000 0.843 78 Q CB 3.274 32.090 28.738 0.129 0.000 1.367 78 Q HN -0.684 7.646 8.270 0.101 0.000 0.449 79 V N 2.160 122.128 119.914 0.091 0.000 2.614 79 V HA 0.054 4.238 4.120 0.106 0.000 0.291 79 V C -1.778 174.403 176.094 0.145 0.000 1.049 79 V CA -1.305 61.060 62.300 0.108 0.000 1.038 79 V CB 0.053 31.931 31.823 0.090 0.000 0.980 79 V HN 0.356 8.591 8.190 0.074 0.000 0.481 80 P HA 0.369 4.896 4.420 0.179 0.000 0.278 80 P C -1.867 175.603 177.300 0.284 0.000 1.266 80 P CA -0.596 62.618 63.100 0.189 0.000 0.807 80 P CB 1.047 32.816 31.700 0.115 0.000 1.094 81 R N -5.328 115.340 120.500 0.281 0.000 2.741 81 R HA 0.238 4.951 4.340 0.553 -0.041 0.274 81 R C -1.345 175.154 176.300 0.332 0.000 1.029 81 R CA -0.747 55.569 56.100 0.361 0.000 0.880 81 R CB 1.554 31.976 30.300 0.202 0.000 1.264 81 R HN -0.104 8.286 8.270 0.199 0.000 0.465 82 V N -0.874 119.258 119.914 0.363 0.000 2.503 82 V HA 0.176 4.617 4.120 0.235 -0.180 0.163 82 V C 0.206 176.413 176.094 0.188 0.000 1.062 82 V CA -0.510 61.958 62.300 0.279 0.000 1.362 82 V CB 0.729 32.754 31.823 0.337 0.000 0.864 82 V HN 0.528 8.804 8.190 0.340 0.118 0.451 83 G N 0.000 108.925 108.800 0.208 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 4.218 3.960 0.308 -0.073 0.244 83 G CA 0.000 45.240 45.100 0.233 0.000 0.502 83 G HN 0.000 8.432 8.290 0.237 0.000 0.925