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 1dk2_10_A DATA FIRST_RESID 2 DATA SEQUENCE SKRKAPQETL NGGITDMLVE LANFEKNVSQ AIHKYNAYRK AASVIAKYPH DATA SEQUENCE KIKSGAEAKK LPGVGTKIAE KIDEFLATGK LRKLEK 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 2 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 K N 2.654 123.054 120.400 -0.001 0.000 2.276 3 K HA 0.119 4.438 4.320 -0.001 0.000 0.198 3 K C 0.163 176.762 176.600 -0.002 0.000 1.052 3 K CA 0.552 56.839 56.287 -0.001 0.000 0.984 3 K CB 0.767 33.267 32.500 0.000 0.000 0.836 3 K HN 0.143 8.392 8.250 -0.001 0.000 0.490 4 R N 0.767 121.266 120.500 -0.002 0.000 2.670 4 R HA 0.136 4.474 4.340 -0.003 0.000 0.289 4 R C -1.132 175.165 176.300 -0.005 0.000 0.965 4 R CA -0.654 55.443 56.100 -0.004 0.000 0.899 4 R CB 1.398 31.696 30.300 -0.004 0.000 1.173 4 R HN -0.499 7.769 8.270 -0.002 0.000 0.456 5 K N 2.400 122.797 120.400 -0.006 0.000 2.395 5 K HA -0.115 4.202 4.320 -0.006 0.000 0.283 5 K C -0.025 176.570 176.600 -0.009 0.000 1.068 5 K CA -0.007 56.276 56.287 -0.007 0.000 1.039 5 K CB -0.354 32.141 32.500 -0.007 0.000 0.924 5 K HN 0.353 8.600 8.250 -0.006 0.000 0.468 6 A N 6.585 129.400 122.820 -0.009 0.000 2.332 6 A HA 0.203 4.516 4.320 -0.012 0.000 0.258 6 A C -1.414 176.162 177.584 -0.014 0.000 1.087 6 A CA -1.425 50.605 52.037 -0.011 0.000 0.802 6 A CB -0.289 18.706 19.000 -0.009 0.000 1.042 6 A HN 0.170 8.316 8.150 -0.007 0.000 0.489 7 P HA 0.162 4.570 4.420 -0.021 0.000 0.297 7 P C -0.336 176.953 177.300 -0.019 0.000 1.307 7 P CA -1.059 62.028 63.100 -0.022 0.000 0.773 7 P CB 0.728 32.408 31.700 -0.032 0.000 1.265 8 Q N -1.305 118.483 119.800 -0.021 0.000 1.967 8 Q HA -0.158 4.174 4.340 -0.013 0.000 0.202 8 Q C 0.333 176.323 176.000 -0.016 0.000 0.985 8 Q CA 1.760 57.553 55.803 -0.016 0.000 0.839 8 Q CB 0.055 28.784 28.738 -0.016 0.000 0.906 8 Q HN 0.210 8.465 8.270 -0.024 0.000 0.423 9 E N -2.295 117.892 120.200 -0.021 0.000 2.392 9 E HA 0.208 4.549 4.350 -0.016 0.000 0.279 9 E C -1.662 174.921 176.600 -0.028 0.000 0.964 9 E CA -0.373 56.016 56.400 -0.019 0.000 0.777 9 E CB 1.749 31.442 29.700 -0.013 0.000 1.249 9 E HN -0.374 7.971 8.360 -0.026 0.000 0.449 10 T N 0.339 114.879 114.554 -0.024 0.000 2.861 10 T HA 0.354 4.676 4.350 -0.048 0.000 0.287 10 T C -0.061 174.629 174.700 -0.017 0.000 1.003 10 T CA -0.694 61.387 62.100 -0.031 0.000 0.977 10 T CB 1.848 70.699 68.868 -0.028 0.000 0.996 10 T HN -0.113 8.117 8.240 -0.017 0.000 0.448 11 L N 2.464 123.679 121.223 -0.014 0.000 2.642 11 L HA 0.035 4.378 4.340 0.005 0.000 0.229 11 L C -0.120 176.757 176.870 0.011 0.000 1.179 11 L CA -0.180 54.664 54.840 0.007 0.000 0.834 11 L CB 0.792 42.866 42.059 0.024 0.000 1.515 11 L HN 0.259 8.471 8.230 -0.030 0.000 0.512 12 N N -4.326 114.381 118.700 0.011 0.000 2.725 12 N HA -0.246 4.467 4.740 -0.044 0.000 0.249 12 N C 0.644 176.131 175.510 -0.039 0.000 1.103 12 N CA 0.645 53.684 53.050 -0.018 0.000 0.707 12 N CB -1.241 37.253 38.487 0.011 0.000 1.043 12 N HN 0.232 8.622 8.380 0.017 0.000 0.553 13 G N -3.141 105.643 108.800 -0.027 0.000 2.939 13 G HA2 -0.010 3.934 3.960 -0.027 0.000 0.210 13 G HA3 -0.010 3.942 3.960 -0.014 0.000 0.210 13 G C 0.037 174.918 174.900 -0.033 0.000 1.160 13 G CA 0.170 45.255 45.100 -0.025 0.000 0.770 13 G HN 0.460 8.719 8.290 -0.015 0.021 0.543 14 G N 0.600 109.372 108.800 -0.046 0.000 2.510 14 G HA2 0.015 3.972 3.960 -0.005 0.000 0.212 14 G HA3 0.015 3.975 3.960 -0.001 0.000 0.212 14 G C 0.879 175.707 174.900 -0.120 0.000 1.151 14 G CA 0.352 45.431 45.100 -0.034 0.000 0.817 14 G HN -0.168 8.045 8.290 -0.051 0.046 0.534 15 I N 1.046 121.458 120.570 -0.263 0.000 2.333 15 I HA -0.178 3.599 4.170 -0.655 0.000 0.246 15 I C 1.488 177.469 176.117 -0.227 0.000 1.106 15 I CA 2.804 63.824 61.300 -0.467 0.000 1.411 15 I CB -0.101 37.534 38.000 -0.609 0.000 1.082 15 I HN -0.526 7.553 8.210 -0.219 0.000 0.420 16 T N 0.498 114.967 114.554 -0.142 0.000 2.849 16 T HA -0.398 3.908 4.350 -0.073 0.000 0.270 16 T C 1.476 176.146 174.700 -0.050 0.000 1.066 16 T CA 3.791 65.845 62.100 -0.077 0.000 1.130 16 T CB -0.650 68.188 68.868 -0.050 0.000 0.864 16 T HN -0.564 7.593 8.240 -0.139 0.000 0.481 17 D N 0.662 121.033 120.400 -0.048 0.000 2.103 17 D HA -0.126 4.507 4.640 -0.011 0.000 0.199 17 D C 1.607 177.898 176.300 -0.016 0.000 0.978 17 D CA 3.455 57.443 54.000 -0.020 0.000 0.829 17 D CB -0.129 40.666 40.800 -0.008 0.000 0.981 17 D HN -0.074 8.224 8.370 -0.065 0.033 0.464 18 M N -2.440 117.146 119.600 -0.022 0.000 2.556 18 M HA 0.087 4.561 4.480 -0.010 0.000 0.245 18 M C 1.517 177.785 176.300 -0.054 0.000 1.128 18 M CA 1.998 57.291 55.300 -0.012 0.000 1.069 18 M CB -0.321 32.318 32.600 0.065 0.000 1.469 18 M HN -0.799 7.467 8.290 -0.040 0.000 0.494 19 L N 0.532 121.721 121.223 -0.056 0.000 2.127 19 L HA -0.120 4.172 4.340 -0.080 0.000 0.203 19 L C 1.936 178.810 176.870 0.007 0.000 1.080 19 L CA 2.975 57.794 54.840 -0.034 0.000 0.768 19 L CB 0.064 42.117 42.059 -0.010 0.000 0.924 19 L HN 0.182 8.209 8.230 -0.060 0.167 0.444 20 V N -1.666 118.254 119.914 0.009 0.000 2.548 20 V HA -0.429 3.725 4.120 0.057 0.000 0.249 20 V C 2.115 178.241 176.094 0.054 0.000 1.055 20 V CA 3.488 65.812 62.300 0.039 0.000 1.065 20 V CB -0.928 30.911 31.823 0.027 0.000 0.681 20 V HN -0.493 7.692 8.190 -0.008 0.000 0.462 21 E N 0.927 121.141 120.200 0.023 0.000 2.001 21 E HA -0.261 4.119 4.350 0.051 0.000 0.195 21 E C 2.293 178.924 176.600 0.051 0.000 1.002 21 E CA 3.163 59.581 56.400 0.031 0.000 0.819 21 E CB -0.255 29.444 29.700 -0.002 0.000 0.769 21 E HN -0.685 7.656 8.360 0.002 0.020 0.454 22 L N -3.327 117.879 121.223 -0.028 0.000 2.083 22 L HA -0.195 4.160 4.340 0.026 0.000 0.209 22 L C 1.849 178.807 176.870 0.146 0.000 1.083 22 L CA 2.859 57.681 54.840 -0.029 0.000 0.752 22 L CB -0.346 41.532 42.059 -0.300 0.000 0.899 22 L HN -0.833 7.347 8.230 -0.083 0.000 0.433 23 A N -0.488 122.422 122.820 0.149 0.000 1.892 23 A HA -0.494 4.090 4.320 0.438 0.000 0.218 23 A C 1.949 179.768 177.584 0.392 0.000 1.188 23 A CA 3.284 55.510 52.037 0.315 0.000 0.631 23 A CB -0.906 18.213 19.000 0.198 0.000 0.822 23 A HN -0.100 8.068 8.150 0.056 0.015 0.447 24 N N -2.013 116.851 118.700 0.272 0.000 2.223 24 N HA -0.279 4.592 4.740 0.219 0.000 0.185 24 N C 1.868 177.465 175.510 0.146 0.000 1.016 24 N CA 3.173 56.344 53.050 0.201 0.000 0.863 24 N CB -0.001 38.568 38.487 0.138 0.000 0.983 24 N HN -0.514 7.989 8.380 0.206 0.000 0.429 25 F N -0.007 119.978 119.950 0.058 0.000 2.365 25 F HA -0.263 4.269 4.527 0.007 0.000 0.300 25 F C 0.846 176.662 175.800 0.027 0.000 1.090 25 F CA 3.175 61.191 58.000 0.026 0.000 1.408 25 F CB 0.323 39.333 39.000 0.017 0.000 1.060 25 F HN -0.528 7.853 8.300 0.335 0.120 0.534 26 E N -1.547 118.776 120.200 0.204 0.000 2.021 26 E HA -0.230 4.178 4.350 0.096 0.000 0.189 26 E C 2.062 178.578 176.600 -0.139 0.000 0.980 26 E CA 2.093 58.558 56.400 0.109 0.000 0.803 26 E CB -0.743 29.136 29.700 0.297 0.000 0.766 26 E HN -0.367 8.009 8.360 0.310 0.170 0.449 27 K N -0.715 119.504 120.400 -0.300 0.000 2.097 27 K HA -0.298 3.677 4.320 -0.575 0.000 0.205 27 K C 1.484 177.873 176.600 -0.352 0.000 1.050 27 K CA 2.666 58.591 56.287 -0.604 0.000 0.938 27 K CB 0.059 31.846 32.500 -1.189 0.000 0.718 27 K HN -0.628 7.545 8.250 -0.129 0.000 0.442 28 N N -3.020 115.516 118.700 -0.274 0.000 2.272 28 N HA -0.220 4.400 4.740 -0.201 0.000 0.185 28 N C 0.225 175.557 175.510 -0.296 0.000 1.014 28 N CA 1.964 54.867 53.050 -0.245 0.000 0.870 28 N CB 0.227 38.583 38.487 -0.218 0.000 0.975 28 N HN -0.136 8.005 8.380 -0.222 0.105 0.433 29 V N -2.722 116.976 119.914 -0.361 0.000 3.036 29 V HA -0.001 3.926 4.120 -0.321 0.000 0.308 29 V C 0.140 176.111 176.094 -0.205 0.000 1.070 29 V CA -0.534 61.568 62.300 -0.331 0.000 1.056 29 V CB 1.208 32.785 31.823 -0.410 0.000 1.084 29 V HN -0.936 6.889 8.190 -0.360 0.149 0.471 30 S N 0.909 116.522 115.700 -0.144 0.000 2.317 30 S HA -0.131 4.276 4.470 -0.106 0.000 0.212 30 S C 1.174 175.731 174.600 -0.072 0.000 1.030 30 S CA 2.628 60.770 58.200 -0.096 0.000 0.970 30 S CB 0.290 63.452 63.200 -0.064 0.000 0.928 30 S HN 0.215 8.441 8.310 -0.140 0.000 0.451 31 Q N 2.191 121.970 119.800 -0.035 0.000 3.247 31 Q HA 0.015 4.369 4.340 0.024 0.000 0.326 31 Q C -1.543 174.457 176.000 -0.000 0.000 1.402 31 Q CA -0.917 54.898 55.803 0.020 0.000 0.994 31 Q CB -1.041 27.736 28.738 0.066 0.000 1.647 31 Q HN 0.181 8.432 8.270 -0.032 0.000 0.523 32 A N -0.734 122.009 122.820 -0.127 0.000 3.448 32 A HA 0.264 4.304 4.320 -0.466 0.000 0.232 32 A C -1.557 175.838 177.584 -0.315 0.000 1.018 32 A CA 0.360 52.237 52.037 -0.267 0.000 0.996 32 A CB 0.700 19.646 19.000 -0.091 0.000 1.283 32 A HN -0.366 7.643 8.150 -0.125 0.066 0.586 33 I N -0.017 120.328 120.570 -0.375 0.000 3.172 33 I HA -0.102 4.035 4.170 -0.055 0.000 0.278 33 I C 0.683 176.740 176.117 -0.101 0.000 1.174 33 I CA 0.441 61.660 61.300 -0.136 0.000 1.445 33 I CB 0.632 38.603 38.000 -0.047 0.000 1.175 33 I HN -0.148 7.808 8.210 -0.424 0.000 0.447 34 H N -0.502 118.618 119.070 0.083 0.000 2.319 34 H HA -0.256 4.324 4.556 0.039 0.000 0.299 34 H C 2.098 177.444 175.328 0.031 0.000 1.092 34 H CA 3.166 59.243 56.048 0.048 0.000 1.302 34 H CB -1.165 28.613 29.762 0.027 0.000 1.373 34 H HN 0.371 8.272 8.280 -0.631 0.000 0.497 35 K N -1.066 119.284 120.400 -0.084 0.000 2.288 35 K HA -0.212 4.062 4.320 -0.077 0.000 0.201 35 K C 1.358 177.980 176.600 0.036 0.000 1.048 35 K CA 1.739 58.030 56.287 0.007 0.000 0.956 35 K CB -1.150 31.459 32.500 0.181 0.000 0.746 35 K HN -0.069 7.792 8.250 -0.649 0.000 0.461 36 Y N 3.176 123.439 120.300 -0.061 0.000 2.034 36 Y HA -0.430 4.176 4.550 0.093 0.000 0.269 36 Y C 1.518 177.413 175.900 -0.008 0.000 1.125 36 Y CA 2.338 60.442 58.100 0.008 0.000 1.097 36 Y CB -0.294 38.148 38.460 -0.030 0.000 0.978 36 Y HN -0.939 7.218 8.280 0.082 0.173 0.480 37 N N -1.084 117.508 118.700 -0.180 0.000 2.334 37 N HA -0.457 4.027 4.740 -0.428 0.000 0.187 37 N C 2.165 177.536 175.510 -0.232 0.000 1.016 37 N CA 2.993 55.886 53.050 -0.263 0.000 0.879 37 N CB -0.139 38.288 38.487 -0.100 0.000 0.965 37 N HN -0.573 7.846 8.380 0.066 0.000 0.438 38 A N 1.171 123.842 122.820 -0.248 0.000 1.834 38 A HA -0.352 3.801 4.320 -0.278 0.000 0.216 38 A C 1.871 179.208 177.584 -0.412 0.000 1.203 38 A CA 3.252 55.052 52.037 -0.394 0.000 0.621 38 A CB -0.577 18.033 19.000 -0.651 0.000 0.841 38 A HN -0.659 7.239 8.150 -0.189 0.139 0.446 39 Y N -3.358 116.909 120.300 -0.056 0.000 2.337 39 Y HA -0.142 4.379 4.550 -0.050 0.000 0.293 39 Y C 2.531 178.358 175.900 -0.121 0.000 1.123 39 Y CA 2.696 60.760 58.100 -0.060 0.000 1.201 39 Y CB -0.574 37.880 38.460 -0.011 0.000 1.011 39 Y HN -0.664 7.280 8.280 -0.560 0.000 0.545 40 R N -0.266 120.167 120.500 -0.111 0.000 2.081 40 R HA -0.318 3.933 4.340 -0.148 0.000 0.235 40 R C 2.174 178.373 176.300 -0.167 0.000 1.131 40 R CA 2.605 58.562 56.100 -0.239 0.000 0.960 40 R CB -0.603 29.304 30.300 -0.654 0.000 0.856 40 R HN 0.400 8.566 8.270 -0.174 0.000 0.436 41 K N -1.509 118.790 120.400 -0.168 0.000 2.057 41 K HA -0.257 3.998 4.320 -0.108 0.000 0.206 41 K C 2.013 178.560 176.600 -0.088 0.000 1.050 41 K CA 2.637 58.853 56.287 -0.118 0.000 0.935 41 K CB -0.354 32.077 32.500 -0.115 0.000 0.715 41 K HN -0.012 7.997 8.250 -0.202 0.119 0.439 42 A N -0.883 121.889 122.820 -0.080 0.000 1.877 42 A HA -0.334 3.934 4.320 -0.087 0.000 0.216 42 A C 1.620 179.170 177.584 -0.057 0.000 1.186 42 A CA 3.079 55.077 52.037 -0.066 0.000 0.620 42 A CB -0.726 18.255 19.000 -0.032 0.000 0.822 42 A HN -0.582 7.514 8.150 -0.090 0.000 0.443 43 A N -4.133 118.666 122.820 -0.034 0.000 2.070 43 A HA -0.333 3.962 4.320 -0.043 0.000 0.220 43 A C 2.116 179.679 177.584 -0.036 0.000 1.159 43 A CA 2.627 54.645 52.037 -0.033 0.000 0.656 43 A CB -0.636 18.355 19.000 -0.015 0.000 0.800 43 A HN 0.540 8.566 8.150 -0.017 0.113 0.453 44 S N -1.584 114.091 115.700 -0.043 0.000 2.348 44 S HA -0.258 4.199 4.470 -0.022 0.000 0.219 44 S C 1.597 176.187 174.600 -0.018 0.000 1.033 44 S CA 4.141 62.322 58.200 -0.031 0.000 0.974 44 S CB 0.293 63.469 63.200 -0.039 0.000 0.868 44 S HN -0.820 7.294 8.310 -0.055 0.163 0.459 45 V N 1.761 121.654 119.914 -0.034 0.000 2.379 45 V HA -0.344 3.793 4.120 0.028 0.000 0.245 45 V C 0.595 176.672 176.094 -0.029 0.000 1.044 45 V CA 3.073 65.359 62.300 -0.024 0.000 1.036 45 V CB 0.177 31.953 31.823 -0.079 0.000 0.664 45 V HN -0.649 7.510 8.190 -0.052 0.000 0.453 46 I N -2.992 117.528 120.570 -0.083 0.000 2.113 46 I HA -0.362 3.730 4.170 -0.129 0.000 0.238 46 I C 1.916 178.039 176.117 0.009 0.000 1.070 46 I CA 3.018 64.272 61.300 -0.077 0.000 1.332 46 I CB 0.170 38.104 38.000 -0.110 0.000 1.044 46 I HN 0.060 8.111 8.210 -0.091 0.104 0.402 47 A N -3.363 119.449 122.820 -0.012 0.000 2.070 47 A HA -0.206 4.110 4.320 -0.007 0.000 0.220 47 A C 0.047 177.643 177.584 0.021 0.000 1.159 47 A CA 2.056 54.092 52.037 -0.002 0.000 0.656 47 A CB -0.093 18.899 19.000 -0.015 0.000 0.800 47 A HN -0.595 7.438 8.150 -0.032 0.099 0.453 48 K N -3.916 116.509 120.400 0.042 0.000 2.593 48 K HA 0.082 4.415 4.320 0.020 0.000 0.208 48 K C -0.536 176.130 176.600 0.110 0.000 1.051 48 K CA -0.905 55.411 56.287 0.047 0.000 1.111 48 K CB 0.539 33.058 32.500 0.033 0.000 0.849 48 K HN -0.697 7.421 8.250 0.039 0.156 0.479 49 Y N 1.881 122.146 120.300 -0.058 0.000 2.310 49 Y HA 0.071 4.588 4.550 -0.054 0.000 0.326 49 Y C -1.886 173.927 175.900 -0.146 0.000 1.151 49 Y CA -2.759 55.301 58.100 -0.067 0.000 1.195 49 Y CB 1.940 40.382 38.460 -0.030 0.000 1.210 49 Y HN -0.388 7.836 8.280 0.176 0.161 0.483 50 P HA 0.140 4.267 4.420 -0.488 0.000 0.257 50 P C -1.709 174.830 177.300 -1.269 0.000 1.281 50 P CA 0.087 62.679 63.100 -0.848 0.000 0.826 50 P CB 0.349 31.499 31.700 -0.916 0.000 1.237 51 H N -1.738 117.081 119.070 -0.418 0.000 2.966 51 H HA 0.196 4.682 4.556 -0.117 0.000 0.330 51 H C -1.905 173.465 175.328 0.070 0.000 1.292 51 H CA -1.922 54.014 56.048 -0.186 0.000 1.127 51 H CB 2.843 32.454 29.762 -0.251 0.000 1.863 51 H HN -0.577 7.163 8.280 -0.751 0.088 0.543 52 K N 0.169 120.699 120.400 0.217 0.000 2.118 52 K HA 0.078 4.501 4.320 0.173 0.000 0.267 52 K C -0.580 176.143 176.600 0.205 0.000 0.991 52 K CA -0.742 55.652 56.287 0.179 0.000 0.916 52 K CB 1.131 33.694 32.500 0.105 0.000 1.041 52 K HN 0.076 8.445 8.250 0.199 0.000 0.455 53 I N 3.818 124.480 120.570 0.153 0.000 2.436 53 I HA -0.154 4.247 4.170 0.136 -0.149 0.289 53 I C 0.228 176.394 176.117 0.081 0.000 1.083 53 I CA 0.447 61.809 61.300 0.103 0.000 1.372 53 I CB -0.046 37.971 38.000 0.029 0.000 1.408 53 I HN 0.359 8.641 8.210 0.120 0.000 0.516 54 K N 6.762 127.208 120.400 0.077 0.000 2.155 54 K HA -0.204 4.151 4.320 0.059 0.000 0.203 54 K C -0.831 175.799 176.600 0.050 0.000 1.052 54 K CA 1.488 57.810 56.287 0.058 0.000 0.948 54 K CB 0.531 33.060 32.500 0.048 0.000 0.728 54 K HN 0.518 9.142 8.250 0.089 -0.320 0.448 55 S N -7.395 108.332 115.700 0.045 0.000 2.703 55 S HA 0.099 4.599 4.470 0.051 0.000 0.273 55 S C 0.492 175.112 174.600 0.033 0.000 1.178 55 S CA -0.995 57.230 58.200 0.041 0.000 0.838 55 S CB 1.478 64.698 63.200 0.033 0.000 1.178 55 S HN -0.866 7.452 8.310 0.045 0.018 0.494 56 G N -0.279 108.541 108.800 0.034 0.000 2.462 56 G HA2 -0.307 3.668 3.960 0.026 0.000 0.220 56 G HA3 -0.307 3.670 3.960 0.030 0.000 0.220 56 G C 0.480 175.384 174.900 0.007 0.000 1.121 56 G CA 1.843 46.958 45.100 0.025 0.000 0.758 56 G HN 0.522 8.982 8.290 0.039 -0.148 0.559 57 A N 0.979 123.805 122.820 0.010 0.000 1.933 57 A HA -0.218 4.102 4.320 0.001 0.000 0.218 57 A C 2.062 179.645 177.584 -0.002 0.000 1.175 57 A CA 2.800 54.840 52.037 0.004 0.000 0.628 57 A CB -0.769 18.237 19.000 0.010 0.000 0.814 57 A HN 0.224 8.354 8.150 0.017 0.029 0.444 58 E N -2.977 117.225 120.200 0.004 0.000 2.268 58 E HA -0.292 4.069 4.350 0.017 0.000 0.195 58 E C 1.135 177.691 176.600 -0.072 0.000 0.995 58 E CA 2.303 58.704 56.400 0.002 0.000 0.836 58 E CB 0.004 29.730 29.700 0.044 0.000 0.763 58 E HN -0.423 7.853 8.360 0.013 0.092 0.491 59 A N -1.728 121.048 122.820 -0.073 0.000 2.030 59 A HA -0.012 4.180 4.320 -0.213 0.000 0.215 59 A C 0.701 178.225 177.584 -0.101 0.000 1.164 59 A CA 1.833 53.797 52.037 -0.123 0.000 0.697 59 A CB -0.112 18.842 19.000 -0.076 0.000 0.827 59 A HN -0.842 7.131 8.150 -0.036 0.155 0.457 60 K N -3.247 117.118 120.400 -0.058 0.000 2.062 60 K HA -0.158 4.133 4.320 -0.048 0.000 0.205 60 K C 1.639 178.211 176.600 -0.046 0.000 1.051 60 K CA 2.027 58.287 56.287 -0.045 0.000 0.941 60 K CB 0.488 32.974 32.500 -0.023 0.000 0.719 60 K HN -0.286 7.839 8.250 -0.042 0.100 0.440 61 K N -4.264 116.113 120.400 -0.040 0.000 2.281 61 K HA -0.236 4.075 4.320 -0.014 0.000 0.203 61 K C 0.698 177.275 176.600 -0.037 0.000 1.046 61 K CA 1.355 57.628 56.287 -0.023 0.000 0.938 61 K CB -0.259 32.242 32.500 0.002 0.000 0.737 61 K HN -0.640 7.588 8.250 -0.037 0.000 0.458 62 L N 0.893 122.059 121.223 -0.095 0.000 2.525 62 L HA 0.049 4.335 4.340 -0.090 0.000 0.278 62 L C -1.007 175.823 176.870 -0.067 0.000 1.218 62 L CA -1.818 52.948 54.840 -0.124 0.000 0.878 62 L CB -0.808 41.099 42.059 -0.253 0.000 1.127 62 L HN -0.592 7.423 8.230 -0.120 0.143 0.492 63 P HA 0.038 4.444 4.420 -0.022 0.000 0.279 63 P C -0.385 176.895 177.300 -0.034 0.000 1.318 63 P CA -0.081 63.006 63.100 -0.022 0.000 0.819 63 P CB -0.637 31.064 31.700 0.001 0.000 0.927 64 G N 3.042 111.816 108.800 -0.044 0.000 2.705 64 G HA2 -0.162 3.770 3.960 -0.046 0.000 0.193 64 G HA3 -0.162 3.765 3.960 -0.054 0.000 0.193 64 G C -1.071 173.788 174.900 -0.069 0.000 1.015 64 G CA -0.326 44.742 45.100 -0.053 0.000 0.743 64 G HN -0.131 8.134 8.290 -0.042 0.000 0.476 65 V N 2.914 122.783 119.914 -0.074 0.000 2.546 65 V HA 0.105 4.171 4.120 -0.091 0.000 0.284 65 V C 0.252 176.306 176.094 -0.067 0.000 1.050 65 V CA 0.327 62.579 62.300 -0.080 0.000 0.981 65 V CB 0.807 32.578 31.823 -0.087 0.000 0.990 65 V HN -0.827 7.319 8.190 -0.073 0.000 0.474 66 G N 4.054 112.811 108.800 -0.072 0.000 2.666 66 G HA2 0.231 4.164 3.960 -0.046 0.000 0.207 66 G HA3 0.231 4.155 3.960 -0.060 0.000 0.207 66 G C -0.180 174.694 174.900 -0.043 0.000 1.481 66 G CA -0.006 45.061 45.100 -0.055 0.000 1.071 66 G HN -0.103 8.133 8.290 -0.091 0.000 0.572 67 T N -3.038 111.496 114.554 -0.034 0.000 3.033 67 T HA -0.031 4.308 4.350 -0.018 0.000 0.248 67 T C 1.501 176.192 174.700 -0.014 0.000 1.040 67 T CA 2.452 64.540 62.100 -0.020 0.000 1.133 67 T CB 0.250 69.110 68.868 -0.014 0.000 0.895 67 T HN -0.181 8.037 8.240 -0.036 0.000 0.465 68 K N 1.535 121.922 120.400 -0.023 0.000 2.057 68 K HA -0.215 4.112 4.320 0.011 0.000 0.207 68 K C 1.689 178.289 176.600 0.001 0.000 1.049 68 K CA 2.919 59.201 56.287 -0.009 0.000 0.931 68 K CB -0.819 31.667 32.500 -0.024 0.000 0.714 68 K HN 0.195 8.424 8.250 -0.034 0.000 0.440 69 I N -0.877 119.664 120.570 -0.047 0.000 2.286 69 I HA -0.169 4.034 4.170 0.054 0.000 0.245 69 I C 1.741 177.875 176.117 0.029 0.000 1.104 69 I CA 0.983 62.273 61.300 -0.017 0.000 1.397 69 I CB -1.233 36.703 38.000 -0.107 0.000 1.072 69 I HN -0.383 7.778 8.210 -0.082 0.000 0.417 70 A N -0.600 122.218 122.820 -0.004 0.000 1.908 70 A HA -0.338 3.978 4.320 -0.008 0.000 0.218 70 A C 2.256 179.859 177.584 0.031 0.000 1.181 70 A CA 3.277 55.315 52.037 0.001 0.000 0.627 70 A CB -0.945 18.044 19.000 -0.017 0.000 0.818 70 A HN -0.421 7.714 8.150 -0.025 0.000 0.445 71 E N -2.683 117.539 120.200 0.035 0.000 2.110 71 E HA -0.333 4.040 4.350 0.038 0.000 0.193 71 E C 2.393 179.041 176.600 0.080 0.000 0.988 71 E CA 3.277 59.705 56.400 0.047 0.000 0.804 71 E CB -0.247 29.476 29.700 0.038 0.000 0.745 71 E HN -0.270 8.096 8.360 0.024 0.008 0.458 72 K N -1.664 118.804 120.400 0.114 0.000 2.147 72 K HA -0.211 4.194 4.320 0.142 0.000 0.205 72 K C 2.310 179.060 176.600 0.250 0.000 1.049 72 K CA 2.967 59.362 56.287 0.179 0.000 0.936 72 K CB -0.381 32.267 32.500 0.246 0.000 0.722 72 K HN -0.690 7.524 8.250 0.104 0.098 0.446 73 I N -1.309 119.372 120.570 0.184 0.000 2.226 73 I HA -0.443 3.870 4.170 0.238 0.000 0.245 73 I C 1.789 178.016 176.117 0.183 0.000 1.100 73 I CA 2.493 63.898 61.300 0.175 0.000 1.374 73 I CB -1.330 36.700 38.000 0.051 0.000 1.057 73 I HN -0.820 7.334 8.210 0.125 0.131 0.413 74 D N -0.118 120.351 120.400 0.114 0.000 2.123 74 D HA -0.379 4.356 4.640 0.079 -0.048 0.196 74 D C 2.354 178.707 176.300 0.089 0.000 0.992 74 D CA 3.938 57.989 54.000 0.085 0.000 0.833 74 D CB -0.243 40.588 40.800 0.053 0.000 0.954 74 D HN -0.619 7.806 8.370 0.092 0.000 0.455 75 E N -1.466 118.785 120.200 0.085 0.000 2.204 75 E HA -0.302 4.049 4.350 0.002 0.000 0.195 75 E C 1.993 178.587 176.600 -0.011 0.000 0.990 75 E CA 2.585 58.995 56.400 0.017 0.000 0.821 75 E CB -0.103 29.587 29.700 -0.017 0.000 0.750 75 E HN -0.707 7.707 8.360 0.101 0.007 0.477 76 F N -1.024 118.932 119.950 0.010 0.000 2.098 76 F HA -0.369 4.160 4.527 0.004 0.000 0.294 76 F C 1.784 177.590 175.800 0.009 0.000 1.107 76 F CA 3.800 61.804 58.000 0.008 0.000 1.234 76 F CB 0.338 39.344 39.000 0.010 0.000 1.002 76 F HN -0.495 7.835 8.300 0.305 0.153 0.472 77 L N -3.672 117.688 121.223 0.228 0.000 2.217 77 L HA -0.299 4.124 4.340 0.139 0.000 0.211 77 L C 1.762 178.678 176.870 0.076 0.000 1.107 77 L CA 1.198 56.117 54.840 0.132 0.000 0.783 77 L CB -1.324 40.796 42.059 0.102 0.000 0.919 77 L HN -0.280 8.097 8.230 0.245 0.000 0.442 78 A N -0.906 121.948 122.820 0.057 0.000 1.821 78 A HA -0.252 4.085 4.320 0.027 0.000 0.215 78 A C 1.432 179.022 177.584 0.010 0.000 1.216 78 A CA 2.542 54.594 52.037 0.025 0.000 0.615 78 A CB 0.096 19.103 19.000 0.012 0.000 0.862 78 A HN 0.161 8.145 8.150 0.072 0.210 0.450 79 T N -3.041 111.504 114.554 -0.015 0.000 3.053 79 T HA -0.040 4.302 4.350 -0.013 0.000 0.236 79 T C 1.707 176.385 174.700 -0.037 0.000 0.996 79 T CA 0.465 62.548 62.100 -0.028 0.000 1.185 79 T CB 1.905 70.746 68.868 -0.046 0.000 0.892 79 T HN -0.631 7.591 8.240 -0.029 0.000 0.432 80 G N 3.810 112.554 108.800 -0.092 0.000 2.452 80 G HA2 -0.402 3.396 3.960 -0.269 0.000 0.275 80 G HA3 -0.402 3.546 3.960 -0.019 0.000 0.275 80 G C -1.307 173.522 174.900 -0.119 0.000 1.131 80 G CA -0.024 45.004 45.100 -0.120 0.000 1.031 80 G HN -0.168 8.046 8.290 -0.128 0.000 0.511 81 K N -1.229 119.076 120.400 -0.159 0.000 2.466 81 K HA 0.233 4.501 4.320 -0.088 0.000 0.277 81 K C -0.791 175.729 176.600 -0.134 0.000 1.039 81 K CA -1.517 54.704 56.287 -0.111 0.000 0.904 81 K CB 2.714 35.171 32.500 -0.071 0.000 1.506 81 K HN -0.306 7.823 8.250 -0.202 0.000 0.441 82 L N 2.934 124.101 121.223 -0.094 0.000 2.384 82 L HA 0.111 4.383 4.340 -0.113 0.000 0.258 82 L C -0.710 176.113 176.870 -0.078 0.000 1.266 82 L CA -0.358 54.428 54.840 -0.090 0.000 1.162 82 L CB -2.124 39.897 42.059 -0.063 0.000 1.375 82 L HN 0.403 8.590 8.230 -0.071 0.000 0.420 83 R N 2.834 123.279 120.500 -0.091 0.000 2.351 83 R HA -0.053 4.253 4.340 -0.057 0.000 0.321 83 R C -0.206 176.059 176.300 -0.058 0.000 1.182 83 R CA 0.482 56.541 56.100 -0.069 0.000 1.011 83 R CB -0.149 30.107 30.300 -0.073 0.000 1.048 83 R HN -0.215 7.946 8.270 -0.120 0.037 0.490 84 K N 5.385 125.757 120.400 -0.046 0.000 2.699 84 K HA 0.079 4.375 4.320 -0.041 0.000 0.210 84 K C -0.978 175.604 176.600 -0.029 0.000 1.076 84 K CA -0.216 56.048 56.287 -0.038 0.000 1.109 84 K CB 0.473 32.951 32.500 -0.037 0.000 0.862 84 K HN 0.284 8.508 8.250 -0.043 0.000 0.470 85 L N 0.836 122.042 121.223 -0.028 0.000 2.283 85 L HA 0.225 4.554 4.340 -0.019 0.000 0.281 85 L C -0.622 176.237 176.870 -0.019 0.000 1.033 85 L CA -0.300 54.528 54.840 -0.021 0.000 0.848 85 L CB 0.409 42.455 42.059 -0.021 0.000 1.226 85 L HN -0.431 7.703 8.230 -0.033 0.076 0.429 86 E N 4.862 125.053 120.200 -0.015 0.000 2.057 86 E HA 0.005 4.348 4.350 -0.013 0.000 0.191 86 E C -0.063 176.532 176.600 -0.009 0.000 0.959 86 E CA 0.625 57.018 56.400 -0.012 0.000 0.828 86 E CB 0.502 30.196 29.700 -0.010 0.000 0.800 86 E HN 0.591 8.942 8.360 -0.015 0.000 0.460 87 K N 0.000 120.395 120.400 -0.008 0.000 2.780 87 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 87 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 87 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 87 K HN 0.000 8.245 8.250 -0.008 0.000 0.543