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 2cu7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYSV KWTIEEKELF EQGLAKFGRR WTKISKLIGS RTVLQVKSYA DATA SEQUENCE RQYFKNKVKC GLDKETPNQK TG 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 3.953 3.960 -0.012 0.000 0.000 1 G C 0.000 174.894 174.900 -0.010 0.000 0.000 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.000 2 S N -0.257 115.437 115.700 -0.011 0.000 2.570 2 S HA 0.232 4.697 4.470 -0.009 0.000 0.286 2 S C -0.396 174.197 174.600 -0.013 0.000 1.099 2 S CA -0.497 57.697 58.200 -0.010 0.000 0.913 2 S CB 0.820 64.015 63.200 -0.008 0.000 1.085 2 S HN 0.081 8.384 8.310 -0.011 0.000 0.480 3 S N 2.432 118.124 115.700 -0.013 0.000 2.614 3 S HA 0.235 4.694 4.470 -0.018 0.000 0.275 3 S C -1.113 173.478 174.600 -0.015 0.000 1.161 3 S CA 0.451 58.642 58.200 -0.016 0.000 0.969 3 S CB 1.884 65.073 63.200 -0.018 0.000 1.059 3 S HN 0.168 8.472 8.310 -0.011 0.000 0.482 4 G N 1.379 110.169 108.800 -0.017 0.000 2.719 4 G HA2 0.206 4.158 3.960 -0.013 0.000 0.298 4 G HA3 0.206 4.159 3.960 -0.012 0.000 0.298 4 G C -1.102 173.784 174.900 -0.024 0.000 1.433 4 G CA 0.007 45.098 45.100 -0.016 0.000 1.034 4 G HN 0.016 8.294 8.290 -0.020 0.000 0.517 5 S N 1.917 117.601 115.700 -0.027 0.000 2.423 5 S HA 0.104 4.541 4.470 -0.054 0.000 0.317 5 S C 0.679 175.263 174.600 -0.027 0.000 1.065 5 S CA -0.454 57.719 58.200 -0.045 0.000 1.111 5 S CB 0.621 63.780 63.200 -0.068 0.000 0.968 5 S HN 0.258 8.557 8.310 -0.019 0.000 0.474 6 S N 9.486 125.171 115.700 -0.024 0.000 3.122 6 S HA 0.045 4.518 4.470 0.006 0.000 0.249 6 S C -0.505 174.103 174.600 0.014 0.000 1.334 6 S CA -0.923 57.276 58.200 -0.002 0.000 1.251 6 S CB -1.624 61.575 63.200 -0.001 0.000 1.034 6 S HN 0.845 9.135 8.310 -0.033 0.000 0.478 7 G N 1.813 110.625 108.800 0.020 0.000 3.432 7 G HA2 0.066 4.102 3.960 0.127 0.000 0.124 7 G HA3 0.066 4.075 3.960 0.082 0.000 0.124 7 G C -2.129 172.886 174.900 0.192 0.000 1.237 7 G CA 0.565 45.726 45.100 0.101 0.000 1.347 7 G HN -0.028 8.150 8.290 0.002 0.113 0.654 8 Y N -1.192 119.114 120.300 0.010 0.000 2.609 8 Y HA 0.292 4.847 4.550 0.008 0.000 0.336 8 Y C -1.918 173.992 175.900 0.017 0.000 1.129 8 Y CA -2.121 55.985 58.100 0.010 0.000 1.040 8 Y CB 0.675 39.139 38.460 0.006 0.000 1.310 8 Y HN -0.374 7.727 8.280 -0.298 0.000 0.460 9 S N 2.150 117.913 115.700 0.106 0.000 2.430 9 S HA 0.089 4.533 4.470 -0.044 0.000 0.282 9 S C -1.029 173.622 174.600 0.085 0.000 1.186 9 S CA 0.561 58.782 58.200 0.035 0.000 1.060 9 S CB 0.213 63.450 63.200 0.062 0.000 0.966 9 S HN 0.130 8.553 8.310 0.188 0.000 0.501 10 V N 5.149 125.049 119.914 -0.023 0.000 2.347 10 V HA 0.132 4.360 4.120 0.179 0.000 0.280 10 V C -1.527 174.653 176.094 0.142 0.000 1.021 10 V CA -0.255 62.090 62.300 0.076 0.000 0.847 10 V CB 0.719 32.536 31.823 -0.010 0.000 0.990 10 V HN 0.232 8.361 8.190 -0.102 0.000 0.444 11 K N 7.250 127.756 120.400 0.178 0.000 2.443 11 K HA 0.328 4.816 4.320 0.280 0.000 0.251 11 K C -1.364 175.413 176.600 0.296 0.000 0.972 11 K CA -1.014 55.414 56.287 0.235 0.000 0.833 11 K CB 2.641 35.222 32.500 0.136 0.000 1.317 11 K HN 0.258 8.594 8.250 0.143 0.000 0.441 12 W N -0.708 120.574 121.300 -0.029 0.000 2.594 12 W HA 0.390 5.115 4.660 -0.089 -0.118 0.365 12 W C 0.559 177.046 176.519 -0.053 0.000 1.196 12 W CA -1.623 55.675 57.345 -0.080 0.000 1.258 12 W CB 2.003 31.358 29.460 -0.176 0.000 1.405 12 W HN 0.066 8.506 8.180 0.434 0.000 0.640 13 T N -2.328 112.308 114.554 0.137 0.000 2.907 13 T HA 0.379 4.780 4.350 0.085 0.000 0.292 13 T C 0.768 175.517 174.700 0.082 0.000 1.043 13 T CA -1.778 60.367 62.100 0.075 0.000 1.003 13 T CB 3.384 72.257 68.868 0.008 0.000 1.084 13 T HN 0.044 8.514 8.240 0.087 -0.177 0.483 14 I N 2.937 123.547 120.570 0.066 0.000 2.113 14 I HA -0.654 3.559 4.170 0.072 0.000 0.242 14 I C 1.570 177.719 176.117 0.054 0.000 1.057 14 I CA 5.134 66.471 61.300 0.061 0.000 1.314 14 I CB -0.281 37.747 38.000 0.046 0.000 1.022 14 I HN 0.652 8.897 8.210 0.058 0.000 0.408 15 E N -1.151 119.070 120.200 0.034 0.000 2.114 15 E HA -0.399 3.969 4.350 0.029 0.000 0.199 15 E C 2.280 178.899 176.600 0.032 0.000 1.008 15 E CA 3.532 59.946 56.400 0.024 0.000 0.810 15 E CB -0.655 29.046 29.700 0.002 0.000 0.739 15 E HN 0.501 8.877 8.360 0.026 0.000 0.456 16 E N -1.172 119.042 120.200 0.023 0.000 2.072 16 E HA -0.301 4.046 4.350 -0.005 0.000 0.190 16 E C 2.429 179.128 176.600 0.165 0.000 0.982 16 E CA 2.748 59.164 56.400 0.027 0.000 0.803 16 E CB -0.072 29.551 29.700 -0.127 0.000 0.755 16 E HN -0.282 7.983 8.360 0.013 0.103 0.453 17 K N -0.640 119.853 120.400 0.155 0.000 2.063 17 K HA -0.337 4.003 4.320 0.033 0.000 0.208 17 K C 2.563 179.230 176.600 0.111 0.000 1.048 17 K CA 3.770 60.115 56.287 0.097 0.000 0.928 17 K CB 0.104 32.640 32.500 0.061 0.000 0.713 17 K HN 0.233 8.386 8.250 0.135 0.177 0.442 18 E N -0.801 119.455 120.200 0.093 0.000 2.106 18 E HA -0.225 4.168 4.350 0.071 0.000 0.192 18 E C 2.322 178.985 176.600 0.105 0.000 0.984 18 E CA 2.630 59.079 56.400 0.082 0.000 0.806 18 E CB -0.399 29.336 29.700 0.059 0.000 0.750 18 E HN 0.132 8.542 8.360 0.082 0.000 0.458 19 L N -0.306 120.988 121.223 0.119 0.000 2.027 19 L HA -0.338 4.055 4.340 0.089 0.000 0.206 19 L C 2.073 179.048 176.870 0.175 0.000 1.074 19 L CA 2.585 57.498 54.840 0.121 0.000 0.745 19 L CB -0.210 41.907 42.059 0.097 0.000 0.898 19 L HN -0.564 7.654 8.230 0.109 0.077 0.433 20 F N -0.383 119.624 119.950 0.095 0.000 2.091 20 F HA -0.592 4.052 4.527 0.195 0.000 0.299 20 F C 1.600 177.479 175.800 0.132 0.000 1.103 20 F CA 3.879 61.969 58.000 0.150 0.000 1.228 20 F CB 0.018 39.108 39.000 0.151 0.000 0.984 20 F HN 0.374 8.888 8.300 0.357 0.000 0.477 21 E N -1.326 118.996 120.200 0.204 0.000 2.017 21 E HA -0.536 3.792 4.350 -0.036 0.000 0.193 21 E C 1.954 178.542 176.600 -0.021 0.000 0.997 21 E CA 3.188 59.619 56.400 0.052 0.000 0.804 21 E CB -0.405 29.357 29.700 0.103 0.000 0.757 21 E HN -0.663 7.911 8.360 0.357 0.000 0.448 22 Q N -0.408 119.405 119.800 0.022 0.000 2.065 22 Q HA -0.426 3.910 4.340 -0.006 0.000 0.213 22 Q C 2.620 178.603 176.000 -0.028 0.000 1.012 22 Q CA 3.101 58.904 55.803 0.001 0.000 0.876 22 Q CB -0.132 28.618 28.738 0.021 0.000 0.954 22 Q HN -0.367 7.938 8.270 0.057 0.000 0.413 23 G N -2.375 106.441 108.800 0.026 0.000 2.408 23 G HA2 -0.291 3.710 3.960 0.068 0.000 0.217 23 G HA3 -0.291 3.859 3.960 0.316 0.000 0.217 23 G C 1.277 176.215 174.900 0.063 0.000 1.150 23 G CA 1.394 46.584 45.100 0.150 0.000 0.776 23 G HN -0.294 8.025 8.290 0.047 0.000 0.542 24 L N 2.497 123.647 121.223 -0.121 0.000 2.043 24 L HA -0.305 4.112 4.340 -0.171 -0.180 0.212 24 L C 1.453 178.286 176.870 -0.062 0.000 1.075 24 L CA 2.906 57.639 54.840 -0.179 0.000 0.752 24 L CB -0.123 41.711 42.059 -0.374 0.000 0.891 24 L HN -0.095 7.936 8.230 -0.199 0.079 0.432 25 A N -3.672 119.121 122.820 -0.045 0.000 1.874 25 A HA -0.229 4.090 4.320 -0.002 0.000 0.214 25 A C 2.093 179.634 177.584 -0.072 0.000 1.189 25 A CA 2.429 54.450 52.037 -0.028 0.000 0.615 25 A CB -0.606 18.388 19.000 -0.009 0.000 0.830 25 A HN -0.036 8.076 8.150 -0.054 0.005 0.443 26 K N -0.958 119.359 120.400 -0.139 0.000 1.965 26 K HA -0.220 3.973 4.320 -0.211 0.000 0.214 26 K C 2.077 178.509 176.600 -0.280 0.000 1.046 26 K CA 2.492 58.614 56.287 -0.276 0.000 0.944 26 K CB 0.029 32.241 32.500 -0.480 0.000 0.726 26 K HN -0.280 7.895 8.250 -0.124 0.000 0.441 27 F N -3.535 116.374 119.950 -0.068 0.000 2.325 27 F HA -0.194 4.294 4.527 -0.064 0.000 0.299 27 F C -0.438 175.296 175.800 -0.111 0.000 1.090 27 F CA 1.795 59.746 58.000 -0.081 0.000 1.392 27 F CB 0.900 39.850 39.000 -0.083 0.000 1.053 27 F HN -0.052 8.010 8.300 -0.222 0.104 0.521 28 G N -4.211 104.608 108.800 0.031 0.000 2.443 28 G HA2 -0.348 3.637 3.960 -0.044 0.000 0.209 28 G HA3 -0.348 3.578 3.960 -0.056 0.000 0.209 28 G C -0.996 173.803 174.900 -0.170 0.000 1.176 28 G CA -0.383 44.684 45.100 -0.055 0.000 1.074 28 G HN -0.540 7.655 8.290 0.026 0.111 0.577 29 R N 3.264 123.601 120.500 -0.272 0.000 2.788 29 R HA -0.060 3.882 4.340 -0.663 0.000 0.264 29 R C -0.795 174.893 176.300 -1.020 0.000 1.267 29 R CA -0.808 54.926 56.100 -0.611 0.000 1.213 29 R CB -0.387 29.681 30.300 -0.386 0.000 1.256 29 R HN 0.279 8.433 8.270 -0.193 0.000 0.556 30 R N 0.044 120.172 120.500 -0.619 0.000 2.196 30 R HA 0.030 4.029 4.340 -0.568 0.000 0.340 30 R C 0.257 176.352 176.300 -0.342 0.000 1.043 30 R CA -0.805 55.003 56.100 -0.486 0.000 0.883 30 R CB -0.523 29.648 30.300 -0.215 0.000 1.078 30 R HN -0.139 7.783 8.270 -0.371 0.125 0.462 31 W N 4.533 125.859 121.300 0.043 0.000 2.481 31 W HA -0.235 4.481 4.660 0.093 0.000 0.293 31 W C 1.638 178.170 176.519 0.022 0.000 1.201 31 W CA 2.265 59.653 57.345 0.071 0.000 1.328 31 W CB -0.028 29.503 29.460 0.117 0.000 1.112 31 W HN 0.566 8.440 8.180 -0.510 0.000 0.546 32 T N -2.354 112.309 114.554 0.181 0.000 2.699 32 T HA -0.485 3.929 4.350 0.107 0.000 0.268 32 T C 1.756 176.440 174.700 -0.027 0.000 1.036 32 T CA 3.321 65.463 62.100 0.071 0.000 1.147 32 T CB -0.537 68.343 68.868 0.020 0.000 0.862 32 T HN 0.046 8.378 8.240 0.154 0.000 0.446 33 K N 0.428 120.749 120.400 -0.132 0.000 1.991 33 K HA -0.163 3.961 4.320 -0.327 0.000 0.207 33 K C 2.196 178.642 176.600 -0.257 0.000 1.045 33 K CA 2.609 58.687 56.287 -0.348 0.000 0.937 33 K CB -0.154 31.920 32.500 -0.710 0.000 0.720 33 K HN -0.384 7.785 8.250 -0.119 0.010 0.438 34 I N -0.550 119.955 120.570 -0.109 0.000 2.068 34 I HA -0.631 3.564 4.170 0.041 0.000 0.238 34 I C 1.570 177.739 176.117 0.087 0.000 1.046 34 I CA 4.261 65.593 61.300 0.052 0.000 1.306 34 I CB -0.249 37.862 38.000 0.184 0.000 1.023 34 I HN -0.723 7.433 8.210 -0.089 0.000 0.399 35 S N -1.081 114.706 115.700 0.145 0.000 2.399 35 S HA -0.498 4.048 4.470 0.127 0.000 0.235 35 S C 2.267 176.885 174.600 0.030 0.000 1.063 35 S CA 3.498 61.763 58.200 0.108 0.000 1.070 35 S CB -0.427 62.846 63.200 0.121 0.000 0.904 35 S HN 0.189 8.624 8.310 0.209 0.000 0.456 36 K N 1.486 121.884 120.400 -0.004 0.000 2.002 36 K HA -0.267 4.040 4.320 -0.021 0.000 0.209 36 K C 1.989 178.575 176.600 -0.023 0.000 1.048 36 K CA 1.938 58.207 56.287 -0.030 0.000 0.930 36 K CB -0.439 32.021 32.500 -0.067 0.000 0.714 36 K HN -0.766 7.381 8.250 -0.013 0.095 0.438 37 L N -1.308 119.903 121.223 -0.021 0.000 1.991 37 L HA -0.352 4.005 4.340 0.027 0.000 0.221 37 L C 2.363 179.247 176.870 0.023 0.000 1.079 37 L CA 2.813 57.668 54.840 0.026 0.000 0.778 37 L CB -0.013 42.100 42.059 0.090 0.000 0.893 37 L HN -0.387 7.748 8.230 -0.055 0.062 0.437 38 I N -3.577 117.006 120.570 0.022 0.000 2.226 38 I HA -0.586 3.581 4.170 -0.005 0.000 0.245 38 I C 1.954 178.043 176.117 -0.046 0.000 1.100 38 I CA 2.740 64.032 61.300 -0.015 0.000 1.374 38 I CB 0.169 38.143 38.000 -0.043 0.000 1.057 38 I HN -0.433 7.802 8.210 0.042 0.000 0.413 39 G N -1.961 106.813 108.800 -0.044 0.000 2.609 39 G HA2 -0.490 3.447 3.960 -0.039 0.000 0.235 39 G HA3 -0.490 3.444 3.960 -0.044 0.000 0.235 39 G C -0.033 174.819 174.900 -0.081 0.000 1.177 39 G CA 1.404 46.474 45.100 -0.051 0.000 0.707 39 G HN 0.055 8.267 8.290 -0.029 0.060 0.513 40 S N 0.821 116.450 115.700 -0.118 0.000 2.348 40 S HA -0.252 4.143 4.470 -0.125 0.000 0.221 40 S C 0.397 174.876 174.600 -0.201 0.000 1.033 40 S CA 2.042 60.146 58.200 -0.161 0.000 1.010 40 S CB 0.385 63.462 63.200 -0.205 0.000 0.891 40 S HN -0.119 8.005 8.310 -0.114 0.117 0.442 41 R N -1.067 119.271 120.500 -0.270 0.000 2.574 41 R HA 0.118 4.284 4.340 -0.290 0.000 0.266 41 R C -1.212 175.027 176.300 -0.102 0.000 1.157 41 R CA -0.542 55.391 56.100 -0.279 0.000 1.187 41 R CB 0.751 30.759 30.300 -0.486 0.000 1.179 41 R HN -0.167 7.936 8.270 -0.278 0.000 0.600 42 T N -7.063 107.473 114.554 -0.031 0.000 2.906 42 T HA 0.229 4.589 4.350 0.017 0.000 0.295 42 T C 1.294 176.044 174.700 0.082 0.000 1.061 42 T CA -1.887 60.228 62.100 0.025 0.000 1.000 42 T CB 3.143 72.025 68.868 0.023 0.000 1.103 42 T HN -0.228 7.996 8.240 -0.027 0.000 0.486 43 V N 3.235 123.206 119.914 0.094 0.000 2.311 43 V HA -0.531 3.704 4.120 0.191 0.000 0.259 43 V C 1.599 177.759 176.094 0.109 0.000 1.086 43 V CA 4.291 66.673 62.300 0.137 0.000 1.078 43 V CB -0.284 31.615 31.823 0.127 0.000 0.668 43 V HN 0.630 8.863 8.190 0.072 0.000 0.452 44 L N -3.340 117.932 121.223 0.082 0.000 1.937 44 L HA -0.490 3.875 4.340 0.041 0.000 0.213 44 L C 1.806 178.721 176.870 0.074 0.000 1.077 44 L CA 3.220 58.096 54.840 0.061 0.000 0.758 44 L CB -0.908 41.188 42.059 0.061 0.000 0.888 44 L HN -0.397 7.869 8.230 0.077 0.009 0.433 45 Q N -1.923 117.951 119.800 0.124 0.000 2.118 45 Q HA -0.433 4.030 4.340 0.205 0.000 0.211 45 Q C 2.609 178.809 176.000 0.333 0.000 0.998 45 Q CA 3.293 59.235 55.803 0.231 0.000 0.872 45 Q CB -0.482 28.390 28.738 0.223 0.000 0.925 45 Q HN -0.643 7.690 8.270 0.104 0.000 0.414 46 V N -0.345 119.752 119.914 0.306 0.000 2.261 46 V HA -0.621 3.827 4.120 0.546 0.000 0.246 46 V C 1.486 177.524 176.094 -0.094 0.000 1.047 46 V CA 4.914 67.407 62.300 0.322 0.000 1.015 46 V CB -0.404 31.652 31.823 0.388 0.000 0.642 46 V HN 0.209 8.534 8.190 0.232 0.004 0.446 47 K N -0.702 119.528 120.400 -0.283 0.000 2.015 47 K HA -0.493 2.915 4.320 -1.520 0.000 0.216 47 K C 2.743 179.084 176.600 -0.430 0.000 1.052 47 K CA 3.616 59.508 56.287 -0.659 0.000 0.937 47 K CB -0.343 31.966 32.500 -0.318 0.000 0.719 47 K HN -0.009 8.015 8.250 -0.094 0.170 0.446 48 S N -0.640 114.948 115.700 -0.186 0.000 2.344 48 S HA -0.293 4.097 4.470 -0.134 0.000 0.217 48 S C 1.928 176.414 174.600 -0.190 0.000 1.033 48 S CA 3.605 61.725 58.200 -0.134 0.000 1.017 48 S CB 0.156 63.324 63.200 -0.054 0.000 0.941 48 S HN -0.537 7.709 8.310 -0.107 0.000 0.430 49 Y N 2.870 122.964 120.300 -0.343 0.000 2.096 49 Y HA -0.607 3.605 4.550 -0.564 0.000 0.276 49 Y C 1.099 176.650 175.900 -0.581 0.000 1.209 49 Y CA 3.281 61.008 58.100 -0.622 0.000 1.137 49 Y CB -0.260 37.498 38.460 -1.170 0.000 0.956 49 Y HN -0.138 8.138 8.280 -0.007 0.000 0.506 50 A N -2.257 120.305 122.820 -0.430 0.000 1.929 50 A HA -0.545 3.673 4.320 -0.170 0.000 0.221 50 A C 1.827 179.350 177.584 -0.102 0.000 1.211 50 A CA 3.299 55.194 52.037 -0.236 0.000 0.657 50 A CB -0.992 17.790 19.000 -0.363 0.000 0.827 50 A HN 0.523 8.495 8.150 -0.288 0.006 0.462 51 R N -4.586 115.856 120.500 -0.097 0.000 2.161 51 R HA -0.204 4.319 4.340 0.306 0.000 0.213 51 R C 1.848 178.080 176.300 -0.113 0.000 1.055 51 R CA 2.720 58.843 56.100 0.039 0.000 0.996 51 R CB -0.558 29.741 30.300 -0.002 0.000 0.901 51 R HN 0.125 8.190 8.270 -0.181 0.097 0.456 52 Q N 0.187 119.790 119.800 -0.329 0.000 2.119 52 Q HA -0.286 3.911 4.340 -0.237 0.000 0.201 52 Q C 2.234 177.953 176.000 -0.469 0.000 0.972 52 Q CA 3.122 58.697 55.803 -0.379 0.000 0.847 52 Q CB -0.206 28.270 28.738 -0.437 0.000 0.903 52 Q HN -0.649 7.240 8.270 -0.392 0.145 0.433 53 Y N 1.062 120.787 120.300 -0.957 0.000 2.089 53 Y HA -0.391 3.670 4.550 -0.815 0.000 0.282 53 Y C 1.438 177.031 175.900 -0.512 0.000 1.139 53 Y CA 2.807 60.352 58.100 -0.925 0.000 1.123 53 Y CB -0.228 37.459 38.460 -1.289 0.000 0.980 53 Y HN 0.247 7.927 8.280 -0.978 0.013 0.493 54 F N -2.832 116.855 119.950 -0.438 0.000 2.065 54 F HA -0.534 3.648 4.527 -0.574 0.000 0.298 54 F C 1.891 177.507 175.800 -0.306 0.000 1.112 54 F CA 4.075 61.836 58.000 -0.398 0.000 1.212 54 F CB -0.644 38.245 39.000 -0.185 0.000 0.975 54 F HN -0.796 7.162 8.300 -0.570 0.000 0.476 55 K N -3.024 117.350 120.400 -0.043 0.000 2.127 55 K HA -0.539 3.757 4.320 -0.041 0.000 0.212 55 K C 1.410 177.944 176.600 -0.111 0.000 1.050 55 K CA 3.475 59.718 56.287 -0.073 0.000 0.929 55 K CB -0.230 32.216 32.500 -0.089 0.000 0.715 55 K HN -0.394 7.849 8.250 -0.012 0.000 0.457 56 N N -3.017 115.579 118.700 -0.174 0.000 2.173 56 N HA -0.145 4.530 4.740 -0.109 0.000 0.184 56 N C 1.396 176.806 175.510 -0.166 0.000 1.025 56 N CA 1.701 54.658 53.050 -0.155 0.000 0.852 56 N CB 0.266 38.660 38.487 -0.154 0.000 0.998 56 N HN -0.697 7.437 8.380 -0.230 0.108 0.427 57 K N -1.478 118.755 120.400 -0.279 0.000 2.090 57 K HA -0.366 3.816 4.320 -0.229 0.000 0.218 57 K C 0.823 177.354 176.600 -0.115 0.000 1.055 57 K CA 2.757 58.899 56.287 -0.243 0.000 0.941 57 K CB 0.303 32.611 32.500 -0.319 0.000 0.722 57 K HN -0.334 7.608 8.250 -0.420 0.056 0.458 58 V N -0.547 119.315 119.914 -0.087 0.000 2.370 58 V HA 0.054 4.147 4.120 -0.046 0.000 0.283 58 V C -1.346 174.718 176.094 -0.050 0.000 1.023 58 V CA -2.048 60.221 62.300 -0.053 0.000 0.857 58 V CB 0.850 32.650 31.823 -0.038 0.000 0.985 58 V HN -0.675 7.458 8.190 -0.095 0.000 0.443 59 K N 6.909 127.285 120.400 -0.040 0.000 2.591 59 K HA -0.268 4.029 4.320 -0.038 0.000 0.280 59 K C -0.225 176.355 176.600 -0.034 0.000 0.964 59 K CA 0.972 57.238 56.287 -0.035 0.000 1.014 59 K CB 0.456 32.940 32.500 -0.026 0.000 0.877 59 K HN 0.154 8.382 8.250 -0.036 0.000 0.502 60 C N -0.026 119.254 119.300 -0.033 0.000 2.211 60 C HA -0.261 4.178 4.460 -0.035 0.000 0.393 60 C C 0.660 175.634 174.990 -0.027 0.000 1.531 60 C CA 0.754 59.754 59.018 -0.031 0.000 1.465 60 C CB -0.420 27.304 27.740 -0.027 0.000 2.534 60 C HN 0.314 8.525 8.230 -0.032 0.000 0.592 61 G N 4.079 112.863 108.800 -0.027 0.000 2.524 61 G HA2 0.067 4.014 3.960 -0.022 0.000 0.172 61 G HA3 0.067 4.011 3.960 -0.025 0.000 0.172 61 G C 0.257 175.144 174.900 -0.023 0.000 1.636 61 G CA 0.059 45.144 45.100 -0.024 0.000 0.732 61 G HN 0.279 8.551 8.290 -0.030 0.000 0.753 62 L N 0.225 121.433 121.223 -0.025 0.000 2.051 62 L HA -0.342 3.986 4.340 -0.021 0.000 0.214 62 L C 1.005 177.862 176.870 -0.021 0.000 1.076 62 L CA 2.755 57.581 54.840 -0.023 0.000 0.758 62 L CB -0.588 41.456 42.059 -0.025 0.000 0.890 62 L HN -0.052 8.162 8.230 -0.027 0.000 0.433 63 D N -3.193 117.193 120.400 -0.024 0.000 2.133 63 D HA -0.160 4.467 4.640 -0.022 0.000 0.195 63 D C 0.045 176.333 176.300 -0.019 0.000 0.997 63 D CA 1.205 55.192 54.000 -0.023 0.000 0.840 63 D CB 0.072 40.856 40.800 -0.026 0.000 0.947 63 D HN -0.087 8.257 8.370 -0.026 0.010 0.452 64 K N -3.269 117.119 120.400 -0.019 0.000 3.096 64 K HA -0.319 3.991 4.320 -0.016 0.000 0.266 64 K C -1.644 174.947 176.600 -0.016 0.000 1.043 64 K CA 0.374 56.651 56.287 -0.016 0.000 0.758 64 K CB -1.532 30.959 32.500 -0.014 0.000 1.260 64 K HN -0.183 7.948 8.250 -0.021 0.106 0.481 65 E N -0.851 119.339 120.200 -0.017 0.000 2.199 65 E HA 0.233 4.575 4.350 -0.014 0.000 0.265 65 E C -1.184 175.406 176.600 -0.016 0.000 0.882 65 E CA -0.631 55.759 56.400 -0.016 0.000 0.759 65 E CB 1.724 31.414 29.700 -0.018 0.000 1.148 65 E HN -0.390 7.958 8.360 -0.019 0.000 0.412 66 T N 6.307 120.853 114.554 -0.013 0.000 2.888 66 T HA 0.383 4.725 4.350 -0.014 0.000 0.284 66 T C -1.326 173.367 174.700 -0.011 0.000 1.017 66 T CA -4.048 58.045 62.100 -0.013 0.000 1.022 66 T CB 1.212 70.073 68.868 -0.011 0.000 1.013 66 T HN 0.135 8.367 8.240 -0.012 0.000 0.465 67 P HA 0.024 4.438 4.420 -0.010 0.000 0.239 67 P C -0.600 176.695 177.300 -0.008 0.000 1.184 67 P CA -0.030 63.064 63.100 -0.010 0.000 0.760 67 P CB 0.311 32.005 31.700 -0.010 0.000 0.884 68 N N 0.850 119.546 118.700 -0.008 0.000 2.326 68 N HA -0.124 4.612 4.740 -0.006 0.000 0.239 68 N C -1.110 174.397 175.510 -0.006 0.000 1.301 68 N CA 0.858 53.904 53.050 -0.006 0.000 0.909 68 N CB 0.857 39.340 38.487 -0.006 0.000 1.156 68 N HN -0.142 8.120 8.380 -0.009 0.112 0.462 69 Q N -0.499 119.298 119.800 -0.005 0.000 2.841 69 Q HA 0.138 4.475 4.340 -0.005 0.000 0.309 69 Q C -1.993 174.004 176.000 -0.004 0.000 0.868 69 Q CA -0.738 55.062 55.803 -0.005 0.000 0.760 69 Q CB 2.124 30.859 28.738 -0.004 0.000 1.454 69 Q HN -0.125 8.143 8.270 -0.005 0.000 0.449 70 K N 0.540 120.938 120.400 -0.004 0.000 2.395 70 K HA -0.043 4.275 4.320 -0.003 0.000 0.283 70 K C -0.016 176.582 176.600 -0.003 0.000 1.068 70 K CA 0.615 56.901 56.287 -0.003 0.000 1.039 70 K CB -0.546 31.952 32.500 -0.003 0.000 0.924 70 K HN 0.162 8.410 8.250 -0.004 0.000 0.468 71 T N 0.047 114.600 114.554 -0.003 0.000 2.899 71 T HA 0.037 4.386 4.350 -0.002 0.000 0.295 71 T C 0.058 174.756 174.700 -0.002 0.000 1.033 71 T CA 0.503 62.601 62.100 -0.002 0.000 1.084 71 T CB 0.481 69.348 68.868 -0.002 0.000 0.979 71 T HN 0.129 8.368 8.240 -0.003 0.000 0.532 72 G N 0.000 108.799 108.800 -0.002 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 72 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 72 G HN 0.000 8.289 8.290 -0.002 0.000 0.925