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 1bq0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKQDYYEILG VSKTAEEREI RKAYKRLAMK YHPDRNQGDK EAEAKFKEIK DATA SEQUENCE EAYEVLTDSQ KRAAYDQYGH AAFEQGG 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 A HA 0.000 4.315 4.320 -0.008 0.000 0.000 1 A C 0.000 177.565 177.584 -0.032 0.000 0.000 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.000 1 A CB 0.000 19.003 19.000 0.005 0.000 0.000 2 K N -0.104 120.263 120.400 -0.056 0.000 3.167 2 K HA 0.129 4.400 4.320 -0.081 0.000 0.208 2 K C -1.422 175.101 176.600 -0.129 0.000 1.159 2 K CA -0.181 56.057 56.287 -0.082 0.000 1.018 2 K CB 0.064 32.527 32.500 -0.061 0.000 0.927 2 K HN -0.150 8.068 8.250 -0.052 0.000 0.476 3 Q N -0.454 119.243 119.800 -0.171 0.000 2.340 3 Q HA 0.156 4.376 4.340 -0.199 0.000 0.268 3 Q C -0.290 175.440 176.000 -0.451 0.000 1.031 3 Q CA -0.664 55.003 55.803 -0.228 0.000 0.804 3 Q CB 1.355 30.002 28.738 -0.152 0.000 1.286 3 Q HN -0.438 7.689 8.270 -0.147 0.055 0.448 4 D N 3.158 123.258 120.400 -0.500 0.000 2.192 4 D HA -0.159 3.673 4.640 -1.346 0.000 0.238 4 D C -0.285 175.507 176.300 -0.846 0.000 1.348 4 D CA 0.853 54.341 54.000 -0.853 0.000 0.938 4 D CB 0.901 41.468 40.800 -0.388 0.000 1.256 4 D HN 0.351 8.520 8.370 -0.335 0.000 0.529 5 Y N -6.298 114.019 120.300 0.030 0.000 2.450 5 Y HA 0.060 4.649 4.550 0.065 0.000 0.279 5 Y C 0.580 176.613 175.900 0.221 0.000 1.106 5 Y CA -0.118 58.060 58.100 0.129 0.000 1.143 5 Y CB 0.811 39.406 38.460 0.225 0.000 1.328 5 Y HN 0.152 8.314 8.280 -0.195 0.000 0.553 6 Y N 0.737 121.352 120.300 0.524 0.000 2.242 6 Y HA -0.250 4.509 4.550 0.348 0.000 0.291 6 Y C 1.281 177.305 175.900 0.207 0.000 1.137 6 Y CA 2.155 60.471 58.100 0.359 0.000 1.181 6 Y CB -0.384 38.294 38.460 0.364 0.000 0.989 6 Y HN -0.400 8.369 8.280 0.815 0.000 0.527 7 E N -0.323 119.313 120.200 -0.939 0.000 2.230 7 E HA -0.167 3.712 4.350 -0.785 0.000 0.192 7 E C 2.037 178.472 176.600 -0.275 0.000 0.987 7 E CA 1.919 57.831 56.400 -0.812 0.000 0.841 7 E CB -0.441 28.735 29.700 -0.874 0.000 0.783 7 E HN -0.644 7.387 8.360 -0.786 -0.143 0.481 8 I N -1.416 119.061 120.570 -0.155 0.000 2.381 8 I HA -0.335 3.785 4.170 -0.083 0.000 0.255 8 I C 0.663 176.770 176.117 -0.016 0.000 1.140 8 I CA 3.023 64.288 61.300 -0.058 0.000 1.404 8 I CB -0.165 37.842 38.000 0.013 0.000 1.075 8 I HN -0.006 7.985 8.210 -0.148 0.130 0.433 9 L N -6.048 115.187 121.223 0.019 0.000 2.848 9 L HA 0.312 4.666 4.340 0.024 0.000 0.240 9 L C -0.339 176.554 176.870 0.039 0.000 1.232 9 L CA -1.190 53.677 54.840 0.046 0.000 1.031 9 L CB -0.896 41.234 42.059 0.119 0.000 1.338 9 L HN -0.925 7.296 8.230 0.032 0.028 0.509 10 G N 1.179 109.972 108.800 -0.012 0.000 2.296 10 G HA2 -0.381 3.786 3.960 -0.042 0.000 0.263 10 G HA3 -0.381 3.584 3.960 0.009 0.000 0.263 10 G C -1.126 173.814 174.900 0.068 0.000 0.887 10 G CA 1.235 46.334 45.100 -0.001 0.000 1.318 10 G HN 0.445 8.503 8.290 -0.056 0.199 0.403 11 V N -0.813 119.171 119.914 0.117 0.000 5.071 11 V HA 0.243 4.474 4.120 0.185 0.000 0.300 11 V C -1.020 175.357 176.094 0.472 0.000 1.520 11 V CA -2.321 60.135 62.300 0.260 0.000 0.822 11 V CB 2.406 34.417 31.823 0.314 0.000 1.318 11 V HN -0.850 7.345 8.190 0.010 0.000 0.446 12 S N -2.062 113.914 115.700 0.460 0.000 2.679 12 S HA 0.111 4.810 4.470 0.383 0.000 0.258 12 S C 0.716 174.992 174.600 -0.539 0.000 1.068 12 S CA 0.391 58.702 58.200 0.185 0.000 1.115 12 S CB 0.466 63.704 63.200 0.064 0.000 1.078 12 S HN 0.272 8.797 8.310 0.359 0.000 0.603 13 K N -2.484 117.769 120.400 -0.245 0.000 3.467 13 K HA -0.428 3.933 4.320 0.068 0.000 0.375 13 K C -0.766 175.726 176.600 -0.180 0.000 0.589 13 K CA 2.910 58.987 56.287 -0.350 0.000 1.651 13 K CB -2.388 29.372 32.500 -1.234 0.000 1.135 13 K HN 0.398 8.818 8.250 0.283 0.000 0.459 14 T N -0.931 113.508 114.554 -0.191 0.000 3.081 14 T HA -0.067 4.230 4.350 -0.090 0.000 0.255 14 T C 1.115 175.780 174.700 -0.059 0.000 1.113 14 T CA 0.548 62.587 62.100 -0.102 0.000 1.082 14 T CB -0.107 68.704 68.868 -0.095 0.000 0.939 14 T HN -0.282 7.680 8.240 -0.256 0.125 0.506 15 A N 2.453 125.252 122.820 -0.036 0.000 2.206 15 A HA -0.141 4.174 4.320 -0.007 0.000 0.286 15 A C -0.215 177.352 177.584 -0.028 0.000 1.334 15 A CA 1.020 53.052 52.037 -0.008 0.000 0.843 15 A CB 0.765 19.788 19.000 0.039 0.000 1.169 15 A HN -0.448 7.702 8.150 -0.040 -0.025 0.511 16 E N -3.294 116.891 120.200 -0.025 0.000 4.519 16 E HA 0.179 4.626 4.350 -0.081 -0.146 0.154 16 E C 1.083 177.644 176.600 -0.065 0.000 1.223 16 E CA -0.311 56.054 56.400 -0.058 0.000 0.738 16 E CB 1.428 31.098 29.700 -0.051 0.000 2.288 16 E HN 0.106 8.463 8.360 -0.005 0.000 0.487 17 E N 0.856 121.017 120.200 -0.065 0.000 2.166 17 E HA -0.191 4.099 4.350 -0.100 0.000 0.192 17 E C 1.605 178.201 176.600 -0.007 0.000 0.967 17 E CA 2.783 59.145 56.400 -0.065 0.000 0.840 17 E CB 0.481 30.133 29.700 -0.079 0.000 0.795 17 E HN 0.340 8.665 8.360 -0.058 0.000 0.470 18 R N -1.117 119.381 120.500 -0.004 0.000 2.159 18 R HA -0.393 3.954 4.340 0.013 0.000 0.252 18 R C 1.712 178.036 176.300 0.041 0.000 1.144 18 R CA 3.090 59.199 56.100 0.015 0.000 0.961 18 R CB -1.607 28.699 30.300 0.010 0.000 0.877 18 R HN 0.464 8.724 8.270 -0.017 0.000 0.444 19 E N -1.721 118.513 120.200 0.055 0.000 2.201 19 E HA -0.042 4.354 4.350 0.077 0.000 0.193 19 E C 1.329 178.009 176.600 0.134 0.000 0.957 19 E CA 1.585 58.037 56.400 0.087 0.000 0.858 19 E CB 0.208 29.963 29.700 0.092 0.000 0.816 19 E HN -0.604 7.779 8.360 0.044 0.004 0.475 20 I N 0.105 120.763 120.570 0.147 0.000 2.700 20 I HA -0.332 4.050 4.170 0.353 0.000 0.261 20 I C 1.446 177.762 176.117 0.333 0.000 1.219 20 I CA 2.739 64.208 61.300 0.283 0.000 1.463 20 I CB -0.168 37.924 38.000 0.152 0.000 1.092 20 I HN -0.478 7.788 8.210 0.094 0.000 0.452 21 R N -1.670 118.932 120.500 0.171 0.000 2.210 21 R HA -0.077 4.364 4.340 0.169 0.000 0.203 21 R C 0.925 177.306 176.300 0.135 0.000 1.010 21 R CA 2.473 58.655 56.100 0.138 0.000 1.008 21 R CB -0.026 30.304 30.300 0.050 0.000 0.923 21 R HN 0.605 8.807 8.270 0.110 0.135 0.469 22 K N -1.088 119.383 120.400 0.118 0.000 2.335 22 K HA 0.077 4.440 4.320 0.073 0.000 0.195 22 K C 1.276 177.929 176.600 0.089 0.000 1.058 22 K CA 0.816 57.154 56.287 0.085 0.000 0.988 22 K CB 1.348 33.883 32.500 0.059 0.000 0.880 22 K HN -0.476 7.687 8.250 0.119 0.158 0.513 23 A N 0.604 123.499 122.820 0.126 0.000 1.878 23 A HA -0.178 4.179 4.320 0.061 0.000 0.213 23 A C 0.714 178.356 177.584 0.097 0.000 1.192 23 A CA 3.125 55.225 52.037 0.105 0.000 0.619 23 A CB -0.472 18.612 19.000 0.141 0.000 0.837 23 A HN 1.107 9.223 8.150 0.153 0.126 0.446 24 Y N -0.234 120.073 120.300 0.012 0.000 2.128 24 Y HA -0.445 3.976 4.550 -0.216 0.000 0.284 24 Y C 1.441 177.248 175.900 -0.156 0.000 1.154 24 Y CA 3.900 61.905 58.100 -0.158 0.000 1.149 24 Y CB 0.074 38.387 38.460 -0.246 0.000 0.976 24 Y HN -0.414 7.947 8.280 0.345 0.126 0.505 25 K N -2.260 118.285 120.400 0.243 0.000 2.116 25 K HA -0.290 3.996 4.320 -0.057 0.000 0.203 25 K C 2.159 178.679 176.600 -0.135 0.000 1.052 25 K CA 2.759 59.066 56.287 0.033 0.000 0.952 25 K CB -0.284 32.280 32.500 0.107 0.000 0.729 25 K HN -0.233 8.202 8.250 0.308 0.000 0.446 26 R N -0.187 120.277 120.500 -0.060 0.000 2.092 26 R HA -0.239 4.045 4.340 -0.094 0.000 0.231 26 R C 1.873 178.093 176.300 -0.132 0.000 1.119 26 R CA 2.472 58.522 56.100 -0.084 0.000 0.970 26 R CB -0.640 29.642 30.300 -0.030 0.000 0.864 26 R HN -0.240 7.918 8.270 0.008 0.117 0.440 27 L N -4.169 116.981 121.223 -0.123 0.000 2.298 27 L HA 0.036 4.304 4.340 -0.120 0.000 0.209 27 L C 1.439 178.217 176.870 -0.153 0.000 1.084 27 L CA 1.148 55.923 54.840 -0.109 0.000 0.816 27 L CB -0.338 41.705 42.059 -0.028 0.000 0.967 27 L HN 0.115 8.180 8.230 -0.099 0.106 0.460 28 A N -0.653 122.034 122.820 -0.222 0.000 2.014 28 A HA -0.177 4.300 4.320 0.262 0.000 0.218 28 A C 1.527 178.956 177.584 -0.258 0.000 1.163 28 A CA 2.555 54.517 52.037 -0.124 0.000 0.652 28 A CB -0.311 18.451 19.000 -0.398 0.000 0.808 28 A HN -0.106 7.770 8.150 -0.289 0.101 0.449 29 M N -0.720 118.611 119.600 -0.449 0.000 2.089 29 M HA -0.375 3.832 4.480 -0.455 0.000 0.257 29 M C 1.183 177.290 176.300 -0.322 0.000 1.071 29 M CA 3.447 58.516 55.300 -0.385 0.000 1.096 29 M CB 0.078 32.502 32.600 -0.295 0.000 1.330 29 M HN -0.436 7.583 8.290 -0.419 0.019 0.403 30 K N -3.116 116.939 120.400 -0.576 0.000 2.362 30 K HA -0.285 3.734 4.320 -0.503 0.000 0.202 30 K C 0.668 176.719 176.600 -0.914 0.000 1.045 30 K CA 2.469 58.232 56.287 -0.874 0.000 0.936 30 K CB -0.262 31.380 32.500 -1.431 0.000 0.747 30 K HN -0.038 7.876 8.250 -0.556 0.002 0.467 31 Y N -5.793 114.511 120.300 0.007 0.000 2.435 31 Y HA 0.035 4.586 4.550 0.000 0.000 0.270 31 Y C -0.487 175.469 175.900 0.092 0.000 1.093 31 Y CA -0.700 57.413 58.100 0.022 0.000 1.226 31 Y CB 0.811 39.269 38.460 -0.002 0.000 1.289 31 Y HN 0.097 7.873 8.280 -0.434 0.244 0.529 32 H N 3.918 123.055 119.070 0.111 0.000 3.214 32 H HA -0.256 4.447 4.556 0.245 0.000 0.198 32 H C -0.449 174.908 175.328 0.048 0.000 0.692 32 H CA 0.016 56.142 56.048 0.129 0.000 1.381 32 H CB 0.282 30.105 29.762 0.100 0.000 1.483 32 H HN 0.637 8.820 8.280 0.225 0.232 0.479 33 P HA -0.180 4.286 4.420 -0.023 -0.060 0.220 33 P C -0.141 177.127 177.300 -0.052 0.000 1.148 33 P CA 2.050 65.112 63.100 -0.062 0.000 0.803 33 P CB 0.155 31.742 31.700 -0.188 0.000 0.782 34 D N -3.089 117.263 120.400 -0.081 0.000 2.200 34 D HA -0.288 4.322 4.640 -0.051 0.000 0.192 34 D C 1.204 177.490 176.300 -0.024 0.000 1.008 34 D CA 2.686 56.647 54.000 -0.066 0.000 0.872 34 D CB -0.057 40.664 40.800 -0.132 0.000 0.923 34 D HN 0.311 8.583 8.370 -0.121 0.025 0.447 35 R N -6.022 114.480 120.500 0.003 0.000 2.250 35 R HA 0.058 4.405 4.340 0.012 0.000 0.194 35 R C 0.422 176.732 176.300 0.017 0.000 0.927 35 R CA 1.037 57.149 56.100 0.020 0.000 1.052 35 R CB 0.935 31.263 30.300 0.047 0.000 1.055 35 R HN -0.723 7.544 8.270 0.014 0.012 0.537 36 N N 1.190 119.903 118.700 0.021 0.000 2.597 36 N HA 0.225 4.975 4.740 0.016 0.000 0.269 36 N C -0.579 174.927 175.510 -0.006 0.000 1.204 36 N CA -0.091 52.968 53.050 0.016 0.000 0.947 36 N CB -0.339 38.172 38.487 0.040 0.000 1.258 36 N HN -0.258 8.049 8.380 0.030 0.091 0.508 37 Q N -1.507 118.285 119.800 -0.013 0.000 2.482 37 Q HA -0.117 4.201 4.340 -0.038 0.000 0.209 37 Q C 1.441 177.431 176.000 -0.017 0.000 0.961 37 Q CA 2.082 57.871 55.803 -0.024 0.000 0.945 37 Q CB -0.380 28.344 28.738 -0.023 0.000 1.012 37 Q HN -0.399 7.783 8.270 -0.008 0.083 0.515 38 G N -1.152 107.643 108.800 -0.009 0.000 2.501 38 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.220 38 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.220 38 G C -0.357 174.538 174.900 -0.009 0.000 1.114 38 G CA 0.963 46.060 45.100 -0.006 0.000 0.757 38 G HN 0.210 8.411 8.290 -0.005 0.086 0.559 39 D N -1.603 118.789 120.400 -0.013 0.000 2.331 39 D HA 0.128 4.758 4.640 -0.016 0.000 0.300 39 D C -0.496 175.785 176.300 -0.032 0.000 1.090 39 D CA -0.048 53.941 54.000 -0.017 0.000 0.905 39 D CB 1.870 42.664 40.800 -0.009 0.000 1.600 39 D HN -0.843 7.463 8.370 -0.014 0.056 0.511 40 K N -4.110 116.264 120.400 -0.042 0.000 3.495 40 K HA -0.510 3.754 4.320 -0.092 0.000 0.315 40 K C 1.138 177.684 176.600 -0.090 0.000 1.301 40 K CA 2.052 58.295 56.287 -0.074 0.000 0.985 40 K CB -2.004 30.459 32.500 -0.061 0.000 1.244 40 K HN -0.185 8.045 8.250 -0.033 0.000 0.433 41 E N -2.202 117.957 120.200 -0.068 0.000 2.401 41 E HA -0.266 4.040 4.350 -0.072 0.000 0.199 41 E C 0.848 177.382 176.600 -0.111 0.000 1.023 41 E CA 2.135 58.491 56.400 -0.075 0.000 0.859 41 E CB -0.860 28.809 29.700 -0.051 0.000 0.780 41 E HN 0.289 8.510 8.360 -0.047 0.110 0.523 42 A N -0.310 122.435 122.820 -0.125 0.000 2.067 42 A HA -0.185 4.037 4.320 -0.164 0.000 0.217 42 A C 1.161 178.545 177.584 -0.333 0.000 1.156 42 A CA 1.829 53.763 52.037 -0.172 0.000 0.683 42 A CB -0.972 17.982 19.000 -0.077 0.000 0.808 42 A HN 0.119 8.134 8.150 -0.102 0.074 0.455 43 E N -1.224 118.765 120.200 -0.351 0.000 2.208 43 E HA -0.389 3.530 4.350 -0.718 0.000 0.202 43 E C 1.076 177.535 176.600 -0.235 0.000 1.014 43 E CA 2.893 59.048 56.400 -0.409 0.000 0.819 43 E CB -0.220 29.352 29.700 -0.212 0.000 0.735 43 E HN -0.196 7.857 8.360 -0.254 0.154 0.469 44 A N -2.054 120.681 122.820 -0.141 0.000 1.898 44 A HA -0.085 4.232 4.320 -0.004 0.000 0.214 44 A C 2.069 179.640 177.584 -0.020 0.000 1.183 44 A CA 2.379 54.386 52.037 -0.050 0.000 0.622 44 A CB -0.260 18.706 19.000 -0.056 0.000 0.824 44 A HN -0.573 7.458 8.150 -0.153 0.027 0.444 45 K N 0.527 120.876 120.400 -0.086 0.000 2.228 45 K HA -0.313 3.945 4.320 -0.104 0.000 0.205 45 K C 2.644 179.329 176.600 0.141 0.000 1.045 45 K CA 2.941 59.189 56.287 -0.066 0.000 0.931 45 K CB -0.457 31.918 32.500 -0.208 0.000 0.727 45 K HN -0.633 7.443 8.250 -0.147 0.086 0.458 46 F N -0.623 119.291 119.950 -0.060 0.000 2.202 46 F HA -0.323 4.143 4.527 -0.100 0.000 0.301 46 F C 1.540 177.339 175.800 -0.001 0.000 1.082 46 F CA 1.218 59.199 58.000 -0.031 0.000 1.313 46 F CB -0.708 38.317 39.000 0.041 0.000 1.024 46 F HN -0.406 7.956 8.300 0.151 0.029 0.495 47 K N -2.440 118.083 120.400 0.205 0.000 2.515 47 K HA -0.209 4.185 4.320 0.123 0.000 0.196 47 K C 1.246 177.900 176.600 0.091 0.000 1.038 47 K CA 2.095 58.456 56.287 0.122 0.000 0.967 47 K CB -0.655 31.901 32.500 0.094 0.000 0.780 47 K HN 0.764 8.968 8.250 0.190 0.160 0.483 48 E N -2.582 117.660 120.200 0.070 0.000 2.166 48 E HA -0.020 4.376 4.350 0.076 0.000 0.192 48 E C 0.899 177.537 176.600 0.065 0.000 0.967 48 E CA 1.660 58.090 56.400 0.050 0.000 0.840 48 E CB 1.263 30.951 29.700 -0.019 0.000 0.795 48 E HN 0.231 8.463 8.360 0.080 0.176 0.470 49 I N -3.243 117.323 120.570 -0.007 0.000 3.565 49 I HA 0.046 4.252 4.170 0.060 0.000 0.287 49 I C 1.274 177.389 176.117 -0.004 0.000 1.193 49 I CA 1.507 62.759 61.300 -0.080 0.000 1.402 49 I CB 1.545 39.280 38.000 -0.442 0.000 1.284 49 I HN -0.410 7.699 8.210 -0.017 0.091 0.454 50 K N 0.907 121.298 120.400 -0.015 0.000 2.288 50 K HA -0.193 4.405 4.320 0.464 0.000 0.201 50 K C 1.403 178.159 176.600 0.259 0.000 1.048 50 K CA 2.790 59.220 56.287 0.238 0.000 0.956 50 K CB -0.109 32.459 32.500 0.113 0.000 0.746 50 K HN 0.094 8.199 8.250 -0.067 0.105 0.461 51 E N -1.341 118.941 120.200 0.137 0.000 2.250 51 E HA -0.083 4.184 4.350 -0.140 0.000 0.192 51 E C -0.163 176.454 176.600 0.029 0.000 0.986 51 E CA 1.507 57.894 56.400 -0.022 0.000 0.849 51 E CB -0.095 29.596 29.700 -0.015 0.000 0.797 51 E HN -0.456 7.955 8.360 0.127 0.025 0.482 52 A N -1.447 121.491 122.820 0.196 0.000 1.862 52 A HA -0.070 4.460 4.320 0.350 0.000 0.211 52 A C 1.562 179.328 177.584 0.304 0.000 1.220 52 A CA 2.008 54.249 52.037 0.339 0.000 0.616 52 A CB 0.268 19.523 19.000 0.425 0.000 0.878 52 A HN 0.042 8.224 8.150 0.202 0.089 0.453 53 Y N -0.168 120.204 120.300 0.119 0.000 2.680 53 Y HA -0.258 4.311 4.550 0.031 0.000 0.303 53 Y C 0.190 176.068 175.900 -0.036 0.000 1.166 53 Y CA 0.379 58.515 58.100 0.060 0.000 1.344 53 Y CB -0.866 37.696 38.460 0.171 0.000 1.002 53 Y HN 0.321 8.763 8.280 0.482 0.127 0.537 54 E N -0.933 119.326 120.200 0.098 0.000 2.268 54 E HA -0.225 3.951 4.350 -0.291 0.000 0.195 54 E C 0.908 177.365 176.600 -0.240 0.000 0.995 54 E CA 2.316 58.640 56.400 -0.126 0.000 0.836 54 E CB 0.018 29.730 29.700 0.021 0.000 0.763 54 E HN 0.057 8.479 8.360 0.251 0.089 0.491 55 V N -4.509 115.216 119.914 -0.314 0.000 3.528 55 V HA 0.167 4.123 4.120 -0.273 0.000 0.294 55 V C 0.540 176.332 176.094 -0.503 0.000 1.404 55 V CA -0.311 61.742 62.300 -0.412 0.000 1.065 55 V CB -0.080 31.442 31.823 -0.501 0.000 0.904 55 V HN -0.667 7.308 8.190 -0.305 0.032 0.435 56 L N 1.228 122.181 121.223 -0.449 0.000 2.633 56 L HA -0.170 3.977 4.340 -0.322 0.000 0.235 56 L C 0.576 177.314 176.870 -0.220 0.000 1.163 56 L CA 1.820 56.486 54.840 -0.290 0.000 0.859 56 L CB -1.252 40.743 42.059 -0.106 0.000 0.973 56 L HN -0.437 7.374 8.230 -0.391 0.185 0.451 57 T N -7.008 107.394 114.554 -0.253 0.000 2.990 57 T HA -0.059 4.198 4.350 -0.155 0.000 0.249 57 T C -0.049 174.559 174.700 -0.153 0.000 1.039 57 T CA 0.075 62.060 62.100 -0.192 0.000 1.036 57 T CB 0.589 69.320 68.868 -0.229 0.000 0.994 57 T HN -0.257 7.706 8.240 -0.303 0.095 0.489 58 D N 1.997 122.296 120.400 -0.167 0.000 2.487 58 D HA 0.156 4.738 4.640 -0.097 0.000 0.262 58 D C -1.067 175.169 176.300 -0.107 0.000 1.130 58 D CA -0.944 52.984 54.000 -0.120 0.000 1.038 58 D CB 1.966 42.698 40.800 -0.113 0.000 1.142 58 D HN -0.569 7.560 8.370 -0.213 0.113 0.575 59 S N -1.359 114.300 115.700 -0.068 0.000 2.891 59 S HA -0.063 4.378 4.470 -0.047 0.000 0.247 59 S C 1.468 176.058 174.600 -0.016 0.000 1.063 59 S CA 1.184 59.359 58.200 -0.042 0.000 0.857 59 S CB 2.016 65.198 63.200 -0.030 0.000 0.800 59 S HN 0.011 8.286 8.310 -0.059 0.000 0.540 60 Q N 1.626 121.417 119.800 -0.015 0.000 2.217 60 Q HA -0.327 4.020 4.340 0.011 0.000 0.209 60 Q C 1.745 177.760 176.000 0.024 0.000 0.988 60 Q CA 2.920 58.724 55.803 0.003 0.000 0.878 60 Q CB -0.440 28.293 28.738 -0.008 0.000 0.909 60 Q HN 0.099 8.355 8.270 -0.025 0.000 0.424 61 K N -0.362 120.043 120.400 0.008 0.000 2.137 61 K HA -0.122 4.249 4.320 0.085 0.000 0.202 61 K C 2.305 178.983 176.600 0.131 0.000 1.052 61 K CA 2.637 58.953 56.287 0.048 0.000 0.961 61 K CB -0.973 31.509 32.500 -0.029 0.000 0.741 61 K HN 0.062 8.269 8.250 -0.027 0.028 0.452 62 R N -2.119 118.407 120.500 0.043 0.000 2.185 62 R HA -0.314 4.167 4.340 0.236 0.000 0.247 62 R C 2.015 178.501 176.300 0.309 0.000 1.159 62 R CA 2.695 58.909 56.100 0.189 0.000 0.988 62 R CB -1.417 28.912 30.300 0.049 0.000 0.871 62 R HN 0.353 8.512 8.270 -0.041 0.086 0.458 63 A N -5.193 117.742 122.820 0.192 0.000 2.044 63 A HA 0.092 4.686 4.320 0.169 -0.172 0.213 63 A C -0.106 177.608 177.584 0.216 0.000 1.169 63 A CA 1.336 53.476 52.037 0.172 0.000 0.724 63 A CB 0.179 19.245 19.000 0.109 0.000 0.840 63 A HN -0.556 7.630 8.150 0.134 0.045 0.463 64 A N -1.127 121.821 122.820 0.214 0.000 1.887 64 A HA -0.149 4.347 4.320 0.294 0.000 0.212 64 A C 1.297 179.048 177.584 0.278 0.000 1.198 64 A CA 2.366 54.547 52.037 0.240 0.000 0.628 64 A CB 0.367 19.448 19.000 0.136 0.000 0.847 64 A HN -0.024 8.103 8.150 0.187 0.135 0.449 65 Y N -1.717 118.606 120.300 0.038 0.000 2.293 65 Y HA -0.119 4.674 4.550 -0.042 -0.268 0.291 65 Y C 0.606 176.336 175.900 -0.283 0.000 1.137 65 Y CA 1.375 59.407 58.100 -0.114 0.000 1.202 65 Y CB 0.077 38.432 38.460 -0.175 0.000 0.990 65 Y HN 0.600 8.971 8.280 0.386 0.141 0.537 66 D N -4.998 115.077 120.400 -0.543 0.000 2.348 66 D HA -0.253 3.748 4.640 -1.066 0.000 0.216 66 D C 0.379 176.668 176.300 -0.019 0.000 0.970 66 D CA 1.473 55.179 54.000 -0.489 0.000 0.889 66 D CB -0.535 40.288 40.800 0.038 0.000 0.912 66 D HN -0.439 8.020 8.370 0.175 0.017 0.524 67 Q N -3.790 116.013 119.800 0.005 0.000 2.398 67 Q HA 0.142 4.489 4.340 0.012 0.000 0.238 67 Q C 1.070 177.019 176.000 -0.086 0.000 0.761 67 Q CA 0.436 56.233 55.803 -0.010 0.000 0.960 67 Q CB 3.228 31.951 28.738 -0.026 0.000 1.288 67 Q HN -0.666 7.455 8.270 0.028 0.165 0.503 68 Y N 2.038 122.371 120.300 0.055 0.000 2.881 68 Y HA -0.094 4.521 4.550 0.108 0.000 0.369 68 Y C -0.349 175.610 175.900 0.098 0.000 1.066 68 Y CA -0.764 57.393 58.100 0.095 0.000 1.616 68 Y CB -1.755 36.773 38.460 0.114 0.000 1.436 68 Y HN 0.429 8.803 8.280 0.325 0.101 0.505 69 G N 1.190 110.080 108.800 0.150 0.000 2.699 69 G HA2 -0.568 3.465 3.960 0.121 0.000 0.351 69 G HA3 -0.568 3.496 3.960 0.173 0.000 0.351 69 G C -1.757 173.266 174.900 0.206 0.000 1.191 69 G CA 1.540 46.731 45.100 0.151 0.000 0.953 69 G HN -0.536 7.708 8.290 0.091 0.100 0.557 70 H N 4.033 123.170 119.070 0.111 0.000 2.632 70 H HA 0.084 4.704 4.556 0.107 0.000 0.258 70 H C -0.595 174.792 175.328 0.099 0.000 1.278 70 H CA -1.368 54.742 56.048 0.103 0.000 1.352 70 H CB -0.971 28.845 29.762 0.091 0.000 1.418 70 H HN 0.128 8.580 8.280 0.287 0.000 0.513 71 A N 3.138 126.064 122.820 0.176 0.000 2.798 71 A HA -0.475 3.999 4.320 0.048 -0.125 0.282 71 A C -0.673 176.940 177.584 0.048 0.000 1.464 71 A CA 0.937 52.995 52.037 0.034 0.000 0.844 71 A CB -2.183 16.734 19.000 -0.137 0.000 1.006 71 A HN 0.449 8.763 8.150 0.274 0.000 0.577 72 A N -2.473 120.454 122.820 0.178 0.000 1.882 72 A HA -0.363 4.014 4.320 0.094 0.000 0.220 72 A C 0.095 177.734 177.584 0.093 0.000 1.253 72 A CA 2.799 54.950 52.037 0.189 0.000 0.664 72 A CB 0.303 19.537 19.000 0.389 0.000 0.838 72 A HN -0.374 7.893 8.150 0.253 0.034 0.460 73 F N -1.307 118.697 119.950 0.089 0.000 2.311 73 F HA 0.027 4.559 4.527 0.008 0.000 0.371 73 F C -1.409 174.294 175.800 -0.160 0.000 1.083 73 F CA -0.079 57.901 58.000 -0.033 0.000 1.113 73 F CB 0.015 39.020 39.000 0.008 0.000 1.349 73 F HN -0.306 8.248 8.300 0.422 0.000 0.470 74 E N 5.305 125.485 120.200 -0.034 0.000 2.343 74 E HA 0.205 4.533 4.350 -0.038 0.000 0.260 74 E C -0.933 175.640 176.600 -0.044 0.000 0.908 74 E CA 0.290 56.663 56.400 -0.044 0.000 0.814 74 E CB 1.456 31.117 29.700 -0.065 0.000 1.302 74 E HN 0.265 8.552 8.360 -0.123 0.000 0.408 75 Q N 3.330 123.122 119.800 -0.014 0.000 2.200 75 Q HA 0.235 4.554 4.340 -0.034 0.000 0.197 75 Q C 0.584 176.571 176.000 -0.021 0.000 0.953 75 Q CA 0.708 56.501 55.803 -0.017 0.000 0.851 75 Q CB 0.567 29.313 28.738 0.013 0.000 0.938 75 Q HN 0.502 8.776 8.270 0.005 0.000 0.488 76 G N -0.209 108.580 108.800 -0.017 0.000 4.864 76 G HA2 0.309 4.256 3.960 -0.021 0.000 0.280 76 G HA3 0.309 4.261 3.960 -0.014 0.000 0.280 76 G C -0.670 174.217 174.900 -0.023 0.000 1.239 76 G CA 0.127 45.216 45.100 -0.019 0.000 0.951 76 G HN 0.101 8.383 8.290 -0.013 0.000 0.583 77 G N 0.000 108.782 108.800 -0.029 0.000 0.000 77 G HA2 0.000 nan 3.960 nan 0.000 0.000 77 G HA3 0.000 3.938 3.960 -0.036 0.000 0.000 77 G CA 0.000 45.082 45.100 -0.031 0.000 0.000 77 G HN 0.000 8.270 8.290 -0.034 0.000 0.000