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 2dnu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEEK YVTVQPYTSQ SKDEIGFEKG VTVEVIRKNL EGWWYIRYLG DATA SEQUENCE KEGWAPASYL KKAKDSGPSS G 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 3.954 3.960 -0.010 0.000 0.000 1 G C 0.000 174.894 174.900 -0.011 0.000 0.000 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.000 2 S N 0.796 116.488 115.700 -0.013 0.000 2.351 2 S HA -0.084 4.377 4.470 -0.015 0.000 0.220 2 S C 0.313 174.909 174.600 -0.007 0.000 1.035 2 S CA 1.156 59.348 58.200 -0.013 0.000 1.031 2 S CB 0.322 63.513 63.200 -0.015 0.000 0.928 2 S HN -0.073 8.228 8.310 -0.014 0.000 0.433 3 S N -1.192 114.506 115.700 -0.004 0.000 3.486 3 S HA -0.243 4.227 4.470 -0.000 0.000 0.371 3 S C -0.128 174.472 174.600 -0.001 0.000 1.001 3 S CA -0.060 58.139 58.200 -0.002 0.000 1.164 3 S CB 0.101 63.299 63.200 -0.002 0.000 0.911 3 S HN 0.076 8.383 8.310 -0.005 0.000 0.472 4 G N 1.285 110.085 108.800 0.000 0.000 2.535 4 G HA2 -0.022 3.938 3.960 0.001 0.000 0.200 4 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.200 4 G C -0.192 174.711 174.900 0.006 0.000 1.388 4 G CA 0.235 45.336 45.100 0.002 0.000 0.720 4 G HN -0.170 8.112 8.290 -0.000 0.008 0.598 5 S N -0.507 115.198 115.700 0.009 0.000 3.486 5 S HA -0.295 4.187 4.470 0.019 0.000 0.371 5 S C -1.021 173.588 174.600 0.015 0.000 1.001 5 S CA 0.873 59.082 58.200 0.015 0.000 1.164 5 S CB -0.793 62.416 63.200 0.015 0.000 0.911 5 S HN -0.005 8.309 8.310 0.007 0.000 0.472 6 S N -0.469 115.238 115.700 0.012 0.000 2.526 6 S HA 0.249 4.727 4.470 0.014 0.000 0.293 6 S C -0.704 173.903 174.600 0.013 0.000 1.092 6 S CA -0.375 57.832 58.200 0.012 0.000 0.980 6 S CB 2.292 65.497 63.200 0.008 0.000 1.048 6 S HN -0.462 7.840 8.310 0.010 0.013 0.483 7 G N 1.950 110.759 108.800 0.016 0.000 2.490 7 G HA2 0.134 4.100 3.960 0.009 0.000 0.308 7 G HA3 0.134 4.492 3.960 0.021 -0.385 0.308 7 G C -1.680 173.232 174.900 0.019 0.000 1.286 7 G CA 0.447 45.557 45.100 0.016 0.000 0.825 7 G HN -0.165 8.136 8.290 0.017 0.000 0.479 8 E N -0.142 120.070 120.200 0.020 0.000 2.094 8 E HA 0.096 4.458 4.350 0.020 0.000 0.193 8 E C 0.021 176.652 176.600 0.052 0.000 0.950 8 E CA 1.022 57.435 56.400 0.023 0.000 0.842 8 E CB 1.223 30.924 29.700 0.002 0.000 0.816 8 E HN 0.247 8.616 8.360 0.015 0.000 0.465 9 E N 0.493 120.739 120.200 0.077 0.000 2.235 9 E HA 0.246 4.690 4.350 0.157 0.000 0.252 9 E C -1.904 174.844 176.600 0.247 0.000 0.886 9 E CA -1.099 55.406 56.400 0.175 0.000 0.767 9 E CB 1.667 31.508 29.700 0.235 0.000 1.205 9 E HN -0.321 8.068 8.360 0.048 0.000 0.421 10 K N 5.635 126.162 120.400 0.210 0.000 2.285 10 K HA 0.391 4.963 4.320 0.179 -0.145 0.286 10 K C -0.742 176.020 176.600 0.270 0.000 1.072 10 K CA -0.103 56.300 56.287 0.192 0.000 0.913 10 K CB 0.905 33.458 32.500 0.088 0.000 1.067 10 K HN 0.519 8.859 8.250 0.150 0.000 0.479 11 Y N 4.090 124.400 120.300 0.017 0.000 2.596 11 Y HA 0.249 4.862 4.550 0.012 -0.055 0.326 11 Y C -1.416 174.446 175.900 -0.065 0.000 1.167 11 Y CA -0.923 57.178 58.100 0.001 0.000 1.246 11 Y CB 3.594 42.080 38.460 0.043 0.000 1.347 11 Y HN 0.473 8.953 8.280 0.333 0.000 0.515 12 V N -0.393 119.535 119.914 0.023 0.000 2.789 12 V HA 0.733 4.946 4.120 -0.091 -0.148 0.311 12 V C -1.410 174.629 176.094 -0.092 0.000 1.073 12 V CA -3.252 59.009 62.300 -0.066 0.000 0.921 12 V CB 4.287 36.063 31.823 -0.077 0.000 1.009 12 V HN 0.869 8.957 8.190 0.007 0.107 0.426 13 T N 4.222 118.676 114.554 -0.166 0.000 2.856 13 T HA 0.289 4.740 4.350 -0.105 -0.164 0.292 13 T C 0.899 175.575 174.700 -0.041 0.000 0.980 13 T CA -1.228 60.789 62.100 -0.138 0.000 1.091 13 T CB 1.061 69.772 68.868 -0.263 0.000 0.936 13 T HN -0.113 8.007 8.240 -0.200 0.000 0.503 14 V N -2.820 117.091 119.914 -0.005 0.000 3.643 14 V HA 0.270 4.378 4.120 -0.021 0.000 0.280 14 V C -1.225 174.879 176.094 0.017 0.000 1.351 14 V CA -1.233 61.056 62.300 -0.019 0.000 1.073 14 V CB 0.705 32.489 31.823 -0.065 0.000 0.863 14 V HN 0.173 8.370 8.190 0.012 0.000 0.436 15 Q N -2.733 117.139 119.800 0.119 0.000 2.391 15 Q HA 0.348 4.773 4.340 0.142 0.000 0.279 15 Q C -2.562 173.714 176.000 0.460 0.000 1.028 15 Q CA -3.027 52.905 55.803 0.215 0.000 0.836 15 Q CB 2.895 31.662 28.738 0.049 0.000 1.414 15 Q HN -0.557 7.773 8.270 0.178 0.047 0.397 16 P HA -0.041 4.694 4.420 0.326 -0.119 0.271 16 P C -1.997 175.448 177.300 0.242 0.000 1.216 16 P CA -0.351 62.921 63.100 0.287 0.000 0.776 16 P CB 0.595 32.389 31.700 0.157 0.000 0.881 17 Y N 4.687 124.899 120.300 -0.146 0.000 2.391 17 Y HA 0.162 4.477 4.550 -0.392 0.000 0.341 17 Y C -2.007 173.670 175.900 -0.371 0.000 0.965 17 Y CA -0.799 57.037 58.100 -0.440 0.000 1.067 17 Y CB 3.694 41.669 38.460 -0.809 0.000 1.199 17 Y HN 0.180 8.487 8.280 0.046 0.000 0.450 18 T N 9.076 123.172 114.554 -0.764 0.000 2.743 18 T HA 0.153 4.319 4.350 -0.305 0.000 0.292 18 T C -1.233 173.119 174.700 -0.581 0.000 0.972 18 T CA -1.141 60.660 62.100 -0.498 0.000 0.967 18 T CB 0.672 69.346 68.868 -0.324 0.000 0.926 18 T HN -0.025 7.632 8.240 -0.972 0.000 0.459 19 S N 6.508 122.046 115.700 -0.270 0.000 2.528 19 S HA -0.033 4.399 4.470 -0.064 0.000 0.277 19 S C 0.664 175.219 174.600 -0.076 0.000 1.297 19 S CA -0.006 58.137 58.200 -0.095 0.000 1.052 19 S CB 0.475 63.694 63.200 0.031 0.000 0.917 19 S HN 0.258 8.456 8.310 -0.187 0.000 0.492 20 Q N 5.912 125.690 119.800 -0.037 0.000 2.163 20 Q HA -0.027 4.285 4.340 -0.047 0.000 0.198 20 Q C -0.408 175.597 176.000 0.008 0.000 0.954 20 Q CA 2.505 58.295 55.803 -0.023 0.000 0.851 20 Q CB 0.861 29.594 28.738 -0.008 0.000 0.928 20 Q HN 0.649 8.921 8.270 0.003 0.000 0.459 21 S N -3.975 111.747 115.700 0.037 0.000 2.627 21 S HA 0.240 4.726 4.470 0.026 0.000 0.283 21 S C -0.111 174.522 174.600 0.055 0.000 1.127 21 S CA -1.241 56.983 58.200 0.040 0.000 0.863 21 S CB 1.882 65.106 63.200 0.041 0.000 1.121 21 S HN -0.844 7.502 8.310 0.060 0.000 0.479 22 K N 1.741 122.170 120.400 0.047 0.000 2.059 22 K HA -0.386 3.963 4.320 0.049 0.000 0.212 22 K C 0.451 177.100 176.600 0.082 0.000 1.050 22 K CA 3.190 59.509 56.287 0.054 0.000 0.927 22 K CB -0.259 32.266 32.500 0.042 0.000 0.714 22 K HN 0.411 8.683 8.250 0.037 0.000 0.447 23 D N -4.781 115.675 120.400 0.093 0.000 2.218 23 D HA -0.280 4.458 4.640 0.163 0.000 0.194 23 D C 0.696 177.112 176.300 0.192 0.000 1.007 23 D CA 2.351 56.438 54.000 0.146 0.000 0.879 23 D CB -0.270 40.596 40.800 0.110 0.000 0.918 23 D HN 0.237 8.650 8.370 0.072 0.000 0.449 24 E N -3.250 117.049 120.200 0.164 0.000 2.214 24 E HA 0.308 5.035 4.350 0.265 -0.219 0.274 24 E C -1.714 174.988 176.600 0.170 0.000 0.977 24 E CA -1.149 55.385 56.400 0.223 0.000 0.827 24 E CB 2.604 32.490 29.700 0.310 0.000 1.130 24 E HN -0.382 7.921 8.360 0.130 0.135 0.394 25 I N 1.343 122.021 120.570 0.179 0.000 2.404 25 I HA 0.061 4.297 4.170 0.110 0.000 0.293 25 I C -1.212 174.936 176.117 0.053 0.000 0.992 25 I CA -1.433 59.948 61.300 0.136 0.000 1.149 25 I CB 2.667 40.768 38.000 0.167 0.000 1.315 25 I HN -0.435 7.911 8.210 0.227 0.000 0.446 26 G N 6.101 114.911 108.800 0.018 0.000 2.343 26 G HA2 0.334 4.149 3.960 -0.352 0.000 0.319 26 G HA3 0.334 4.238 3.960 -0.099 -0.004 0.319 26 G C -1.643 173.236 174.900 -0.035 0.000 1.126 26 G CA -0.512 44.497 45.100 -0.152 0.000 0.889 26 G HN -0.235 8.099 8.290 0.073 0.000 0.457 27 F N 0.204 120.241 119.950 0.146 0.000 2.764 27 F HA 0.561 5.167 4.527 0.131 0.000 0.347 27 F C -1.640 174.162 175.800 0.003 0.000 1.151 27 F CA -2.743 55.253 58.000 -0.007 0.000 1.021 27 F CB 2.114 40.900 39.000 -0.357 0.000 1.438 27 F HN -0.298 7.371 8.300 -1.052 0.000 0.516 28 E N -2.076 118.277 120.200 0.255 0.000 2.259 28 E HA 0.264 4.730 4.350 0.193 0.000 0.257 28 E C -1.797 174.904 176.600 0.167 0.000 0.998 28 E CA -2.145 54.367 56.400 0.186 0.000 0.866 28 E CB 2.547 32.321 29.700 0.124 0.000 1.220 28 E HN 0.081 8.500 8.360 0.099 0.000 0.415 29 K N 1.375 121.853 120.400 0.130 0.000 2.262 29 K HA -0.171 4.208 4.320 0.098 0.000 0.282 29 K C 0.312 176.933 176.600 0.034 0.000 1.066 29 K CA 0.057 56.399 56.287 0.090 0.000 0.901 29 K CB 0.046 32.602 32.500 0.094 0.000 1.089 29 K HN 0.092 8.415 8.250 0.121 0.000 0.476 30 G N 6.845 115.642 108.800 -0.005 0.000 2.181 30 G HA2 -0.315 3.632 3.960 -0.023 0.000 0.152 30 G HA3 -0.315 3.646 3.960 0.001 0.000 0.152 30 G C -1.351 173.531 174.900 -0.030 0.000 1.026 30 G CA -0.275 44.816 45.100 -0.015 0.000 0.699 30 G HN 0.100 8.377 8.290 -0.022 0.000 0.497 31 V N -5.236 114.630 119.914 -0.080 0.000 3.113 31 V HA 0.542 4.641 4.120 -0.036 0.000 0.316 31 V C -1.706 174.312 176.094 -0.127 0.000 1.125 31 V CA -3.149 59.092 62.300 -0.100 0.000 1.026 31 V CB 2.372 34.082 31.823 -0.189 0.000 1.080 31 V HN -0.719 7.407 8.190 -0.107 0.000 0.444 32 T N 3.733 118.245 114.554 -0.070 0.000 2.795 32 T HA 0.441 4.872 4.350 -0.061 -0.117 0.282 32 T C -0.581 174.091 174.700 -0.046 0.000 0.980 32 T CA 0.005 62.078 62.100 -0.045 0.000 1.012 32 T CB 0.818 69.691 68.868 0.007 0.000 0.936 32 T HN -0.070 8.159 8.240 -0.018 0.000 0.457 33 V N -0.351 119.531 119.914 -0.053 0.000 3.001 33 V HA 0.546 4.672 4.120 0.010 0.000 0.314 33 V C -2.110 174.006 176.094 0.038 0.000 1.099 33 V CA -3.740 58.538 62.300 -0.038 0.000 0.989 33 V CB 2.998 34.717 31.823 -0.174 0.000 1.040 33 V HN 0.827 8.998 8.190 -0.032 0.000 0.434 34 E N 1.907 122.127 120.200 0.033 0.000 2.102 34 E HA 0.270 4.661 4.350 0.069 0.000 0.263 34 E C -0.994 175.609 176.600 0.006 0.000 0.894 34 E CA -1.852 54.570 56.400 0.037 0.000 0.746 34 E CB 1.342 31.056 29.700 0.024 0.000 1.129 34 E HN -0.268 8.107 8.360 0.025 0.000 0.416 35 V N 6.410 126.332 119.914 0.014 0.000 2.415 35 V HA -0.186 4.022 4.120 -0.038 -0.111 0.267 35 V C -0.132 175.918 176.094 -0.073 0.000 1.042 35 V CA 1.251 63.517 62.300 -0.056 0.000 1.000 35 V CB -1.504 30.212 31.823 -0.177 0.000 1.015 35 V HN 0.510 8.743 8.190 0.071 0.000 0.478 36 I N 8.319 128.851 120.570 -0.064 0.000 2.499 36 I HA -0.087 4.058 4.170 -0.042 0.000 0.243 36 I C 0.173 176.243 176.117 -0.079 0.000 1.085 36 I CA 2.028 63.303 61.300 -0.041 0.000 1.422 36 I CB 0.778 38.795 38.000 0.029 0.000 1.165 36 I HN 0.716 8.787 8.210 -0.058 0.104 0.440 37 R N -0.962 119.497 120.500 -0.068 0.000 2.832 37 R HA 0.230 4.485 4.340 -0.142 0.000 0.271 37 R C -1.725 174.429 176.300 -0.242 0.000 0.996 37 R CA -2.331 53.698 56.100 -0.118 0.000 0.977 37 R CB 2.086 32.340 30.300 -0.077 0.000 1.168 37 R HN -0.567 7.706 8.270 0.004 0.000 0.482 38 K N 0.819 121.024 120.400 -0.324 0.000 2.640 38 K HA 0.172 3.936 4.320 -0.927 0.000 0.245 38 K C -1.453 175.033 176.600 -0.189 0.000 0.962 38 K CA -0.707 55.188 56.287 -0.655 0.000 0.896 38 K CB 1.810 33.666 32.500 -1.073 0.000 1.147 38 K HN 0.101 8.224 8.250 -0.213 0.000 0.445 39 N N 4.303 123.065 118.700 0.103 0.000 2.538 39 N HA 0.296 5.112 4.740 0.127 0.000 0.292 39 N C -0.029 175.628 175.510 0.245 0.000 1.262 39 N CA -0.873 52.303 53.050 0.211 0.000 0.976 39 N CB 1.047 39.713 38.487 0.298 0.000 1.161 39 N HN 0.214 8.736 8.380 0.235 0.000 0.598 40 L N -1.492 119.844 121.223 0.188 0.000 2.357 40 L HA 0.027 4.485 4.340 0.197 0.000 0.211 40 L C 0.950 177.907 176.870 0.146 0.000 1.075 40 L CA 1.728 56.666 54.840 0.164 0.000 0.830 40 L CB 0.215 42.334 42.059 0.101 0.000 0.996 40 L HN 0.177 8.498 8.230 0.152 0.000 0.467 41 E N -0.016 120.272 120.200 0.147 0.000 2.676 41 E HA -0.014 4.361 4.350 0.043 0.000 0.318 41 E C 0.338 176.927 176.600 -0.019 0.000 1.514 41 E CA -1.019 55.436 56.400 0.092 0.000 1.667 41 E CB -2.369 27.426 29.700 0.160 0.000 1.336 41 E HN -0.092 8.367 8.360 0.164 0.000 0.492 42 G N -1.353 107.443 108.800 -0.008 0.000 2.450 42 G HA2 -0.341 3.592 3.960 -0.045 0.000 0.302 42 G HA3 -0.341 3.460 3.960 -0.265 0.000 0.302 42 G C -1.381 173.395 174.900 -0.207 0.000 0.957 42 G CA 0.730 45.749 45.100 -0.134 0.000 1.005 42 G HN 0.081 8.324 8.290 0.058 0.082 0.514 43 W N -1.767 119.707 121.300 0.290 0.000 2.499 43 W HA 0.294 5.295 4.660 0.361 -0.124 0.320 43 W C -1.945 175.075 176.519 0.835 0.000 1.010 43 W CA -2.009 55.577 57.345 0.403 0.000 1.267 43 W CB 2.216 31.657 29.460 -0.033 0.000 1.316 43 W HN -0.453 7.986 8.180 0.457 0.015 0.431 44 W N 4.738 126.445 121.300 0.679 0.000 2.336 44 W HA 0.428 5.437 4.660 0.408 -0.104 0.315 44 W C -0.858 175.858 176.519 0.329 0.000 1.016 44 W CA -2.395 55.194 57.345 0.406 0.000 1.318 44 W CB 1.247 30.782 29.460 0.125 0.000 1.247 44 W HN 0.909 9.695 8.180 1.008 0.000 0.414 45 Y N 7.078 127.417 120.300 0.065 0.000 2.677 45 Y HA -0.088 4.371 4.550 -0.427 -0.165 0.335 45 Y C -0.820 175.001 175.900 -0.131 0.000 1.162 45 Y CA 1.314 59.197 58.100 -0.361 0.000 1.483 45 Y CB -0.162 37.830 38.460 -0.779 0.000 1.209 45 Y HN 0.538 9.009 8.280 0.318 0.000 0.528 46 I N -0.917 119.474 120.570 -0.297 0.000 3.170 46 I HA 1.040 5.328 4.170 -0.122 -0.191 0.312 46 I C -2.020 173.936 176.117 -0.269 0.000 1.085 46 I CA -3.201 57.995 61.300 -0.174 0.000 0.999 46 I CB 4.882 42.869 38.000 -0.021 0.000 1.233 46 I HN -0.249 7.734 8.210 -0.378 0.000 0.467 47 R N 0.034 120.470 120.500 -0.106 0.000 2.476 47 R HA 0.582 5.015 4.340 -0.127 -0.170 0.305 47 R C -1.874 174.482 176.300 0.093 0.000 0.965 47 R CA -1.288 54.774 56.100 -0.062 0.000 0.867 47 R CB 3.316 33.578 30.300 -0.063 0.000 1.176 47 R HN -0.115 8.123 8.270 -0.052 0.000 0.447 48 Y N 6.882 127.163 120.300 -0.031 0.000 2.504 48 Y HA 0.281 4.832 4.550 0.003 0.000 0.344 48 Y C -1.124 174.792 175.900 0.026 0.000 1.023 48 Y CA -0.982 57.129 58.100 0.019 0.000 1.020 48 Y CB 3.799 42.312 38.460 0.089 0.000 1.282 48 Y HN 0.549 8.888 8.280 0.099 0.000 0.454 49 L N 4.454 125.217 121.223 -0.767 0.000 3.839 49 L HA -0.399 3.617 4.340 -0.539 0.000 0.416 49 L C 0.123 176.837 176.870 -0.261 0.000 1.195 49 L CA 0.536 54.998 54.840 -0.630 0.000 0.946 49 L CB -0.933 40.663 42.059 -0.772 0.000 1.891 49 L HN 0.681 8.497 8.230 -0.691 0.000 0.963 50 G N -4.202 104.503 108.800 -0.158 0.000 2.273 50 G HA2 -0.355 3.566 3.960 -0.064 0.000 0.280 50 G HA3 -0.355 3.555 3.960 -0.083 0.000 0.280 50 G C -1.496 173.360 174.900 -0.075 0.000 1.047 50 G CA 0.052 45.098 45.100 -0.089 0.000 0.869 50 G HN 0.217 8.402 8.290 -0.145 0.019 0.502 51 K N -0.739 119.616 120.400 -0.075 0.000 2.525 51 K HA 0.219 4.509 4.320 -0.050 0.000 0.254 51 K C -1.835 174.713 176.600 -0.087 0.000 0.934 51 K CA -0.957 55.294 56.287 -0.059 0.000 0.802 51 K CB 3.179 35.653 32.500 -0.043 0.000 1.295 51 K HN -0.482 7.605 8.250 -0.078 0.117 0.433 52 E N 2.824 122.947 120.200 -0.129 0.000 2.156 52 E HA 0.649 4.919 4.350 -0.429 -0.177 0.279 52 E C -0.041 176.314 176.600 -0.407 0.000 0.965 52 E CA -0.952 55.236 56.400 -0.354 0.000 0.789 52 E CB 2.256 31.797 29.700 -0.264 0.000 1.098 52 E HN 0.337 8.653 8.360 -0.073 0.000 0.397 53 G N 3.086 111.499 108.800 -0.644 0.000 2.727 53 G HA2 0.553 4.507 3.960 -0.102 0.000 0.289 53 G HA3 0.553 4.470 3.960 -0.072 0.000 0.289 53 G C -2.930 171.766 174.900 -0.341 0.000 1.418 53 G CA -0.229 44.689 45.100 -0.304 0.000 0.818 53 G HN -0.109 7.738 8.290 -0.739 0.000 0.486 54 W N -0.942 120.413 121.300 0.091 0.000 2.361 54 W HA 0.190 5.033 4.660 0.304 0.000 0.309 54 W C -1.047 175.697 176.519 0.375 0.000 1.122 54 W CA -0.755 56.655 57.345 0.109 0.000 1.208 54 W CB 1.627 30.769 29.460 -0.530 0.000 1.246 54 W HN 0.193 8.414 8.180 0.247 0.107 0.490 55 A N 3.823 127.162 122.820 0.865 0.000 2.435 55 A HA 0.536 5.062 4.320 0.343 0.000 0.304 55 A C -2.950 174.853 177.584 0.365 0.000 1.064 55 A CA -3.033 49.323 52.037 0.531 0.000 0.727 55 A CB 2.280 21.552 19.000 0.452 0.000 1.284 55 A HN 0.046 8.737 8.150 0.901 0.000 0.415 56 P HA 0.360 4.696 4.420 -0.558 -0.251 0.271 56 P C 0.167 177.374 177.300 -0.155 0.000 1.233 56 P CA -0.741 62.130 63.100 -0.381 0.000 0.764 56 P CB 0.242 31.648 31.700 -0.491 0.000 0.825 57 A N 7.382 130.046 122.820 -0.260 0.000 2.084 57 A HA -0.338 3.660 4.320 -0.538 0.000 0.221 57 A C 1.721 179.096 177.584 -0.348 0.000 1.161 57 A CA 2.926 54.630 52.037 -0.555 0.000 0.653 57 A CB -0.581 17.707 19.000 -1.188 0.000 0.802 57 A HN -0.047 7.954 8.150 -0.248 0.000 0.457 58 S N -1.616 113.973 115.700 -0.185 0.000 2.383 58 S HA -0.254 4.109 4.470 -0.178 0.000 0.229 58 S C 0.940 175.488 174.600 -0.087 0.000 1.030 58 S CA 3.216 61.346 58.200 -0.116 0.000 1.002 58 S CB 0.060 63.238 63.200 -0.037 0.000 0.829 58 S HN 0.069 8.223 8.310 -0.184 0.046 0.467 59 Y N -1.433 118.805 120.300 -0.103 0.000 2.547 59 Y HA 0.033 4.587 4.550 0.006 0.000 0.325 59 Y C -1.592 174.294 175.900 -0.024 0.000 1.165 59 Y CA -0.168 57.933 58.100 0.001 0.000 1.300 59 Y CB -0.667 37.868 38.460 0.124 0.000 1.126 59 Y HN -0.558 7.796 8.280 0.309 0.112 0.513 60 L N -3.295 117.930 121.223 0.004 0.000 2.424 60 L HA 0.492 4.972 4.340 -0.005 -0.143 0.258 60 L C -2.065 174.822 176.870 0.029 0.000 0.995 60 L CA -1.195 53.645 54.840 0.001 0.000 0.821 60 L CB 4.611 46.658 42.059 -0.019 0.000 1.383 60 L HN -0.606 7.397 8.230 -0.063 0.189 0.410 61 K N -2.201 118.273 120.400 0.124 0.000 2.542 61 K HA 0.374 4.715 4.320 0.035 0.000 0.259 61 K C -2.185 174.149 176.600 -0.442 0.000 0.932 61 K CA -1.564 54.706 56.287 -0.029 0.000 0.820 61 K CB 3.581 36.021 32.500 -0.100 0.000 1.345 61 K HN 0.386 8.721 8.250 0.142 0.000 0.432 62 K N 3.753 123.604 120.400 -0.916 0.000 2.447 62 K HA -0.242 2.575 4.320 -2.506 0.000 0.281 62 K C -0.222 176.048 176.600 -0.550 0.000 1.031 62 K CA 0.716 56.213 56.287 -1.316 0.000 1.019 62 K CB 0.015 32.065 32.500 -0.751 0.000 0.918 62 K HN 0.319 8.279 8.250 -0.483 0.000 0.476 63 A N 6.364 128.931 122.820 -0.423 0.000 2.332 63 A HA 0.077 4.290 4.320 -0.178 0.000 0.258 63 A C -0.974 176.524 177.584 -0.144 0.000 1.087 63 A CA -0.026 51.890 52.037 -0.201 0.000 0.802 63 A CB 0.930 19.857 19.000 -0.121 0.000 1.042 63 A HN -0.037 7.810 8.150 -0.506 0.000 0.489 64 K N 1.717 122.060 120.400 -0.096 0.000 2.521 64 K HA 0.106 4.386 4.320 -0.066 0.000 0.248 64 K C -1.160 175.413 176.600 -0.044 0.000 0.978 64 K CA -0.545 55.702 56.287 -0.067 0.000 0.947 64 K CB 0.512 32.975 32.500 -0.061 0.000 1.165 64 K HN 0.086 8.282 8.250 -0.089 0.000 0.445 65 D N 3.455 123.834 120.400 -0.034 0.000 2.304 65 D HA 0.096 4.722 4.640 -0.022 0.000 0.250 65 D C -0.577 175.713 176.300 -0.017 0.000 1.107 65 D CA 0.189 54.176 54.000 -0.022 0.000 0.885 65 D CB 1.327 42.118 40.800 -0.014 0.000 1.192 65 D HN 0.082 8.431 8.370 -0.035 0.000 0.436 66 S N 1.513 117.204 115.700 -0.015 0.000 2.457 66 S HA 0.304 4.766 4.470 -0.012 0.000 0.289 66 S C -0.062 174.533 174.600 -0.008 0.000 1.163 66 S CA -0.312 57.881 58.200 -0.012 0.000 1.078 66 S CB 0.755 63.948 63.200 -0.012 0.000 0.987 66 S HN 0.180 8.482 8.310 -0.015 0.000 0.482 67 G N 3.681 112.477 108.800 -0.007 0.000 2.646 67 G HA2 0.207 4.165 3.960 -0.004 0.000 0.291 67 G HA3 0.207 4.165 3.960 -0.003 0.000 0.291 67 G C -2.401 172.496 174.900 -0.004 0.000 1.445 67 G CA -0.363 44.734 45.100 -0.004 0.000 0.814 67 G HN -0.042 8.243 8.290 -0.007 0.000 0.495 68 P HA 0.008 4.427 4.420 -0.002 0.000 0.226 68 P C -0.304 176.995 177.300 -0.001 0.000 1.153 68 P CA -0.183 62.916 63.100 -0.002 0.000 0.777 68 P CB 0.650 32.349 31.700 -0.001 0.000 0.794 69 S N -0.082 115.617 115.700 -0.001 0.000 2.810 69 S HA -0.210 4.260 4.470 0.000 0.000 0.329 69 S C -0.331 174.269 174.600 -0.000 0.000 1.231 69 S CA 0.333 58.533 58.200 -0.000 0.000 1.042 69 S CB 0.619 63.819 63.200 0.001 0.000 0.756 69 S HN -0.185 8.076 8.310 -0.001 0.048 0.504 70 S N 6.518 122.218 115.700 0.000 0.000 2.461 70 S HA 0.141 4.611 4.470 0.000 0.000 0.322 70 S C 0.164 174.764 174.600 0.001 0.000 1.063 70 S CA -0.367 57.834 58.200 0.001 0.000 1.120 70 S CB 0.095 63.295 63.200 0.001 0.000 0.968 70 S HN 0.342 8.652 8.310 0.001 0.000 0.467 71 G N 0.000 108.801 108.800 0.002 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 71 G CA 0.000 45.102 45.100 0.003 0.000 0.000 71 G HN 0.000 8.291 8.290 0.001 0.000 0.000