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 1lv3_14_A DATA FIRST_RESID 1 DATA SEQUENCE MSETITVNCP TCGKTVVWGE ISPFRPFCSK RCQLIDLGEW AAEEKRIPSS DATA SEQUENCE GDLSESDDWS EEPKQ 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 M HA 0.000 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 S N 2.764 118.453 115.700 -0.018 0.000 3.488 2 S HA -0.304 4.162 4.470 -0.008 0.000 0.492 2 S C -1.448 173.141 174.600 -0.019 0.000 0.779 2 S CA 0.743 58.933 58.200 -0.018 0.000 1.378 2 S CB -0.070 63.114 63.200 -0.027 0.000 0.924 2 S HN 0.354 8.658 8.310 -0.011 0.000 0.719 3 E N -0.268 119.934 120.200 0.003 0.000 6.822 3 E HA -0.256 4.119 4.350 0.042 0.000 0.220 3 E C -2.110 174.500 176.600 0.018 0.000 1.203 3 E CA 1.080 57.495 56.400 0.026 0.000 1.484 3 E CB 0.192 29.912 29.700 0.035 0.000 0.945 3 E HN 0.019 8.384 8.360 0.007 0.000 0.289 4 T N 3.608 118.188 114.554 0.042 0.000 3.630 4 T HA 0.413 4.946 4.350 0.025 -0.168 0.238 4 T C -0.565 174.186 174.700 0.085 0.000 1.195 4 T CA -0.727 61.399 62.100 0.043 0.000 1.433 4 T CB -0.055 68.825 68.868 0.020 0.000 0.940 4 T HN 0.078 8.347 8.240 0.048 0.000 0.641 5 I N 0.479 121.139 120.570 0.150 0.000 2.581 5 I HA 0.258 4.483 4.170 0.091 0.000 0.288 5 I C -0.951 175.262 176.117 0.161 0.000 1.047 5 I CA -0.873 60.512 61.300 0.142 0.000 1.374 5 I CB 1.359 39.451 38.000 0.152 0.000 1.423 5 I HN -0.225 8.382 8.210 0.198 -0.278 0.549 6 T N 3.209 117.820 114.554 0.096 0.000 2.767 6 T HA 0.297 4.849 4.350 0.126 -0.126 0.284 6 T C -0.843 173.882 174.700 0.042 0.000 0.973 6 T CA -1.423 60.727 62.100 0.084 0.000 0.996 6 T CB 0.441 69.339 68.868 0.051 0.000 0.927 6 T HN -0.066 8.214 8.240 0.066 0.000 0.456 7 V N 4.703 124.641 119.914 0.040 0.000 2.483 7 V HA 0.257 4.332 4.120 -0.076 0.000 0.295 7 V C -2.104 173.946 176.094 -0.072 0.000 1.035 7 V CA -2.454 59.811 62.300 -0.058 0.000 0.896 7 V CB 2.645 34.388 31.823 -0.135 0.000 0.986 7 V HN 0.779 9.030 8.190 0.102 0.000 0.447 8 N N 6.239 124.877 118.700 -0.102 0.000 2.499 8 N HA 0.110 5.020 4.740 -0.064 -0.208 0.281 8 N C -0.608 174.797 175.510 -0.175 0.000 1.098 8 N CA 0.358 53.350 53.050 -0.097 0.000 0.979 8 N CB 0.778 39.222 38.487 -0.071 0.000 1.121 8 N HN 0.123 8.438 8.380 -0.108 0.000 0.466 9 C N 7.026 126.235 119.300 -0.151 0.000 2.651 9 C HA 0.226 4.390 4.460 -0.494 0.000 0.410 9 C C -0.612 174.296 174.990 -0.137 0.000 1.372 9 C CA -2.709 56.178 59.018 -0.219 0.000 1.707 9 C CB -0.037 27.677 27.740 -0.042 0.000 2.501 9 C HN 0.483 8.596 8.230 -0.084 0.067 0.598 10 P HA 0.130 4.525 4.420 -0.041 0.000 0.245 10 P C -0.603 176.746 177.300 0.082 0.000 1.212 10 P CA 1.061 64.138 63.100 -0.038 0.000 0.774 10 P CB -0.079 31.596 31.700 -0.041 0.000 0.999 11 T N -0.683 113.957 114.554 0.143 0.000 3.044 11 T HA 0.066 4.502 4.350 0.144 0.000 0.237 11 T C 0.538 175.295 174.700 0.095 0.000 1.001 11 T CA 2.802 65.000 62.100 0.162 0.000 1.160 11 T CB 1.035 70.049 68.868 0.244 0.000 0.889 11 T HN -0.388 7.845 8.240 0.129 0.085 0.442 12 C N -1.745 117.605 119.300 0.082 0.000 2.820 12 C HA 0.504 4.990 4.460 0.044 0.000 0.323 12 C C 0.338 175.345 174.990 0.027 0.000 1.279 12 C CA -0.850 58.197 59.018 0.048 0.000 1.790 12 C CB 2.158 29.925 27.740 0.045 0.000 2.328 12 C HN -0.112 8.180 8.230 0.102 0.000 0.579 13 G N 2.666 111.477 108.800 0.018 0.000 2.894 13 G HA2 -0.315 3.753 3.960 -0.014 0.000 0.263 13 G HA3 -0.315 3.647 3.960 0.002 0.000 0.263 13 G C -2.095 172.804 174.900 -0.002 0.000 1.013 13 G CA 0.099 45.199 45.100 -0.001 0.000 1.226 13 G HN -0.324 7.980 8.290 0.022 0.000 0.563 14 K N 1.440 121.835 120.400 -0.009 0.000 2.543 14 K HA 0.184 4.504 4.320 0.000 0.000 0.255 14 K C -1.737 174.860 176.600 -0.006 0.000 0.934 14 K CA -1.259 55.027 56.287 -0.001 0.000 0.810 14 K CB 3.149 35.655 32.500 0.011 0.000 1.315 14 K HN -0.561 7.766 8.250 -0.023 -0.090 0.433 15 T N 7.086 121.640 114.554 0.002 0.000 2.743 15 T HA -0.098 4.249 4.350 -0.005 0.000 0.290 15 T C -0.816 173.901 174.700 0.028 0.000 0.908 15 T CA 1.073 63.178 62.100 0.007 0.000 1.092 15 T CB -0.205 68.669 68.868 0.009 0.000 0.882 15 T HN 0.322 8.564 8.240 0.004 0.000 0.531 16 V N 8.729 128.667 119.914 0.040 0.000 2.398 16 V HA 0.192 4.359 4.120 0.078 0.000 0.286 16 V C -1.312 174.852 176.094 0.117 0.000 1.026 16 V CA -2.253 60.097 62.300 0.085 0.000 0.868 16 V CB 2.177 34.070 31.823 0.117 0.000 0.982 16 V HN 0.975 9.073 8.190 0.019 0.103 0.443 17 V N 6.823 126.805 119.914 0.112 0.000 2.585 17 V HA -0.190 4.003 4.120 0.122 0.000 0.296 17 V C -1.773 174.434 176.094 0.188 0.000 1.035 17 V CA 0.959 63.332 62.300 0.121 0.000 1.084 17 V CB 1.086 32.950 31.823 0.069 0.000 0.953 17 V HN 0.347 8.593 8.190 0.093 0.000 0.483 18 W N 8.310 129.616 121.300 0.010 0.000 2.706 18 W HA 0.276 4.947 4.660 0.017 0.000 0.346 18 W C -1.929 174.594 176.519 0.006 0.000 1.071 18 W CA -0.801 56.550 57.345 0.009 0.000 1.206 18 W CB 4.226 33.686 29.460 0.000 0.000 1.413 18 W HN 1.010 9.240 8.180 0.273 0.114 0.542 19 G N 3.765 111.940 108.800 -1.042 0.000 2.390 19 G HA2 -0.355 3.399 3.960 -0.657 0.000 0.202 19 G HA3 -0.355 3.783 3.960 -0.244 -0.325 0.202 19 G C -2.109 172.511 174.900 -0.466 0.000 1.210 19 G CA -0.186 44.555 45.100 -0.599 0.000 1.271 19 G HN -0.079 7.096 8.290 -1.859 0.000 0.543 20 E N 1.032 121.087 120.200 -0.241 0.000 2.593 20 E HA 0.294 4.510 4.350 -0.224 0.000 0.232 20 E C -1.372 175.158 176.600 -0.118 0.000 1.026 20 E CA -0.359 55.932 56.400 -0.181 0.000 0.772 20 E CB 0.478 30.102 29.700 -0.127 0.000 1.310 20 E HN -0.431 7.829 8.360 -0.167 0.000 0.413 21 I N -0.658 119.843 120.570 -0.115 0.000 4.779 21 I HA -0.021 4.118 4.170 -0.052 0.000 0.302 21 I C -1.092 174.997 176.117 -0.046 0.000 1.110 21 I CA 0.970 62.232 61.300 -0.062 0.000 1.434 21 I CB 1.099 39.074 38.000 -0.042 0.000 1.881 21 I HN 0.245 8.364 8.210 -0.153 0.000 0.516 22 S N 2.137 117.807 115.700 -0.050 0.000 2.621 22 S HA 0.523 4.996 4.470 0.005 0.000 0.302 22 S C -1.553 173.034 174.600 -0.021 0.000 1.093 22 S CA -2.725 55.471 58.200 -0.006 0.000 1.017 22 S CB 1.606 64.829 63.200 0.038 0.000 1.077 22 S HN -0.302 7.961 8.310 -0.079 0.000 0.517 23 P HA 0.035 4.428 4.420 -0.045 0.000 0.221 23 P C 0.204 177.512 177.300 0.013 0.000 1.155 23 P CA 1.385 64.496 63.100 0.018 0.000 0.812 23 P CB 0.490 32.239 31.700 0.082 0.000 0.801 24 F N 0.471 120.427 119.950 0.010 0.000 2.434 24 F HA 0.167 4.732 4.527 0.064 0.000 0.316 24 F C -0.540 175.321 175.800 0.102 0.000 1.222 24 F CA -1.461 56.574 58.000 0.059 0.000 1.207 24 F CB -0.442 38.597 39.000 0.065 0.000 1.466 24 F HN -0.384 8.072 8.300 0.260 0.000 0.545 25 R N 0.935 121.506 120.500 0.119 0.000 2.070 25 R HA -0.030 4.671 4.340 0.205 -0.239 0.233 25 R C -1.862 174.761 176.300 0.540 0.000 1.137 25 R CA 2.088 58.325 56.100 0.227 0.000 0.945 25 R CB -1.386 28.803 30.300 -0.184 0.000 0.845 25 R HN -0.480 7.763 8.270 -0.047 0.000 0.430 26 P HA -0.035 4.634 4.420 0.414 0.000 0.281 26 P C -1.431 176.260 177.300 0.652 0.000 1.286 26 P CA 0.062 63.501 63.100 0.565 0.000 0.772 26 P CB -0.475 31.565 31.700 0.567 0.000 0.862 27 F N -1.837 118.252 119.950 0.232 0.000 2.183 27 F HA -0.420 4.186 4.527 0.132 0.000 0.318 27 F C 1.073 177.019 175.800 0.243 0.000 1.197 27 F CA 0.954 59.078 58.000 0.206 0.000 0.913 27 F CB -0.922 38.205 39.000 0.212 0.000 4.134 27 F HN -0.220 8.079 8.300 -0.001 0.000 0.138 28 C N -3.560 115.913 119.300 0.288 0.000 2.504 28 C HA 0.111 4.657 4.460 0.143 0.000 0.279 28 C C 0.026 174.955 174.990 -0.103 0.000 1.358 28 C CA -0.991 58.096 59.018 0.115 0.000 1.747 28 C CB 1.649 29.420 27.740 0.051 0.000 2.037 28 C HN 0.531 8.932 8.230 0.284 0.000 0.503 29 S N -0.871 114.753 115.700 -0.126 0.000 2.651 29 S HA 0.273 4.129 4.470 -1.024 0.000 0.279 29 S C -0.245 174.167 174.600 -0.313 0.000 1.148 29 S CA -1.404 56.499 58.200 -0.495 0.000 0.837 29 S CB 2.283 65.325 63.200 -0.265 0.000 1.138 29 S HN -0.774 7.593 8.310 0.096 0.000 0.478 30 K N 1.171 121.352 120.400 -0.366 0.000 2.097 30 K HA -0.251 4.240 4.320 0.286 0.000 0.205 30 K C 2.099 178.620 176.600 -0.133 0.000 1.050 30 K CA 3.267 59.559 56.287 0.009 0.000 0.938 30 K CB -0.174 32.361 32.500 0.057 0.000 0.718 30 K HN 0.601 8.520 8.250 -0.551 0.000 0.442 31 R N -0.546 119.861 120.500 -0.154 0.000 2.081 31 R HA -0.204 4.005 4.340 -0.219 0.000 0.235 31 R C 2.239 178.463 176.300 -0.128 0.000 1.131 31 R CA 2.560 58.565 56.100 -0.158 0.000 0.960 31 R CB -0.646 29.590 30.300 -0.107 0.000 0.856 31 R HN 0.119 8.292 8.270 -0.161 0.000 0.436 32 C N -0.086 119.180 119.300 -0.057 0.000 2.413 32 C HA -0.274 4.223 4.460 0.063 0.000 0.277 32 C C 2.051 176.979 174.990 -0.103 0.000 1.228 32 C CA 4.257 63.306 59.018 0.052 0.000 1.731 32 C CB -1.651 26.222 27.740 0.221 0.000 2.042 32 C HN -0.426 7.770 8.230 -0.057 0.000 0.468 33 Q N -0.394 119.135 119.800 -0.452 0.000 2.170 33 Q HA -0.372 2.364 4.340 -2.674 0.000 0.203 33 Q C 2.166 177.824 176.000 -0.569 0.000 0.976 33 Q CA 3.114 58.149 55.803 -1.280 0.000 0.858 33 Q CB -0.119 27.996 28.738 -1.037 0.000 0.907 33 Q HN -0.624 7.516 8.270 -0.217 0.000 0.433 34 L N 0.270 121.241 121.223 -0.419 0.000 1.948 34 L HA -0.341 3.636 4.340 -0.605 0.000 0.212 34 L C 2.327 179.139 176.870 -0.095 0.000 1.074 34 L CA 3.133 57.638 54.840 -0.558 0.000 0.753 34 L CB -0.021 41.524 42.059 -0.856 0.000 0.888 34 L HN -0.353 7.549 8.230 -0.375 0.103 0.432 35 I N -1.901 118.661 120.570 -0.014 0.000 2.381 35 I HA -0.655 3.742 4.170 0.379 0.000 0.255 35 I C 1.971 178.208 176.117 0.200 0.000 1.140 35 I CA 3.994 65.413 61.300 0.198 0.000 1.404 35 I CB -0.441 37.624 38.000 0.107 0.000 1.075 35 I HN -0.006 8.130 8.210 -0.123 0.000 0.433 36 D N -1.103 119.373 120.400 0.127 0.000 2.116 36 D HA -0.309 4.447 4.640 0.194 0.000 0.193 36 D C 1.852 178.256 176.300 0.173 0.000 0.998 36 D CA 3.134 57.235 54.000 0.168 0.000 0.836 36 D CB 0.274 41.175 40.800 0.168 0.000 0.951 36 D HN -0.543 7.720 8.370 0.022 0.120 0.449 37 L N -2.301 119.055 121.223 0.223 0.000 1.976 37 L HA -0.251 4.167 4.340 0.130 0.000 0.209 37 L C 1.503 178.430 176.870 0.095 0.000 1.071 37 L CA 1.999 56.952 54.840 0.187 0.000 0.746 37 L CB 0.775 43.013 42.059 0.297 0.000 0.890 37 L HN -0.435 7.953 8.230 0.263 0.000 0.432 38 G N -5.190 103.671 108.800 0.103 0.000 2.145 38 G HA2 -0.322 3.686 3.960 0.080 0.000 0.145 38 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.145 38 G C -0.688 174.071 174.900 -0.234 0.000 1.017 38 G CA -0.321 44.775 45.100 -0.007 0.000 0.682 38 G HN -0.647 7.825 8.290 0.305 0.000 0.504 39 E N -1.123 118.663 120.200 -0.690 0.000 3.167 39 E HA 0.146 4.206 4.350 -0.484 0.000 0.210 39 E C -1.867 174.024 176.600 -1.183 0.000 1.004 39 E CA -0.988 54.873 56.400 -0.897 0.000 1.256 39 E CB 0.226 29.347 29.700 -0.966 0.000 1.193 39 E HN 0.076 7.882 8.360 -0.923 0.000 0.448 40 W N -1.527 119.772 121.300 -0.002 0.000 2.587 40 W HA 0.386 5.045 4.660 -0.001 0.000 0.324 40 W C -0.736 175.784 176.519 0.002 0.000 1.008 40 W CA -1.174 56.170 57.345 -0.002 0.000 1.265 40 W CB 1.185 30.640 29.460 -0.008 0.000 1.328 40 W HN -0.653 7.330 8.180 -0.226 0.062 0.432 41 A N 4.878 127.795 122.820 0.162 0.000 2.373 41 A HA 0.352 4.730 4.320 0.097 0.000 0.291 41 A C -0.511 177.133 177.584 0.100 0.000 1.171 41 A CA -0.977 51.120 52.037 0.100 0.000 0.922 41 A CB 1.413 20.443 19.000 0.051 0.000 1.400 41 A HN 0.279 8.519 8.150 0.150 0.000 0.474 42 A N -2.216 120.644 122.820 0.068 0.000 1.978 42 A HA -0.112 4.242 4.320 0.056 0.000 0.220 42 A C -0.218 177.399 177.584 0.056 0.000 1.170 42 A CA 1.756 53.826 52.037 0.055 0.000 0.636 42 A CB -0.368 18.655 19.000 0.039 0.000 0.810 42 A HN 0.278 8.462 8.150 0.056 0.000 0.448 43 E N -1.904 118.330 120.200 0.056 0.000 2.345 43 E HA 0.006 4.383 4.350 0.045 0.000 0.259 43 E C 0.490 177.134 176.600 0.072 0.000 1.117 43 E CA -0.915 55.516 56.400 0.052 0.000 0.913 43 E CB 0.343 30.068 29.700 0.042 0.000 1.057 43 E HN -0.518 7.853 8.360 0.054 0.021 0.432 44 E N 0.678 120.917 120.200 0.065 0.000 2.011 44 E HA -0.209 4.204 4.350 0.106 0.000 0.191 44 E C 0.451 177.106 176.600 0.091 0.000 0.980 44 E CA 2.011 58.461 56.400 0.084 0.000 0.814 44 E CB 0.509 30.246 29.700 0.062 0.000 0.775 44 E HN 0.463 8.853 8.360 0.051 0.000 0.454 45 K N -1.033 119.403 120.400 0.061 0.000 2.740 45 K HA 0.044 4.389 4.320 0.042 0.000 0.246 45 K C -1.102 175.514 176.600 0.027 0.000 1.021 45 K CA -0.770 55.544 56.287 0.045 0.000 1.021 45 K CB -0.022 32.507 32.500 0.048 0.000 1.233 45 K HN -0.294 7.986 8.250 0.051 0.000 0.497 46 R N 2.494 123.006 120.500 0.019 0.000 3.286 46 R HA -0.481 3.932 4.340 0.014 -0.065 0.524 46 R C -2.388 173.925 176.300 0.022 0.000 0.855 46 R CA 1.072 57.182 56.100 0.016 0.000 1.580 46 R CB 0.272 30.577 30.300 0.009 0.000 2.083 46 R HN 0.073 8.638 8.270 0.018 -0.285 0.541 47 I N 2.287 122.870 120.570 0.022 0.000 2.354 47 I HA 0.322 4.506 4.170 0.024 0.000 0.286 47 I C -1.583 174.546 176.117 0.021 0.000 1.007 47 I CA -4.238 57.076 61.300 0.023 0.000 1.167 47 I CB 2.685 40.700 38.000 0.026 0.000 1.320 47 I HN 0.250 8.474 8.210 0.022 0.000 0.458 48 P HA 0.017 4.445 4.420 0.014 0.000 0.220 48 P C -0.948 176.361 177.300 0.016 0.000 1.152 48 P CA 0.628 63.737 63.100 0.015 0.000 0.812 48 P CB 0.107 31.816 31.700 0.014 0.000 0.792 49 S N -0.797 114.913 115.700 0.017 0.000 2.488 49 S HA -0.035 4.444 4.470 0.015 0.000 0.278 49 S C -1.054 173.557 174.600 0.019 0.000 1.259 49 S CA 0.312 58.522 58.200 0.016 0.000 1.061 49 S CB 0.410 63.619 63.200 0.016 0.000 0.910 49 S HN -0.330 7.990 8.310 0.018 0.000 0.491 50 S N 5.279 120.990 115.700 0.019 0.000 2.543 50 S HA 0.051 4.535 4.470 0.023 0.000 0.271 50 S C -0.557 174.055 174.600 0.020 0.000 1.148 50 S CA 0.122 58.336 58.200 0.022 0.000 0.914 50 S CB 2.417 65.633 63.200 0.027 0.000 1.096 50 S HN 0.078 8.398 8.310 0.016 0.000 0.471 51 G N 4.540 113.352 108.800 0.021 0.000 2.254 51 G HA2 -0.206 3.766 3.960 0.020 0.000 0.193 51 G HA3 -0.206 3.764 3.960 0.016 0.000 0.193 51 G C -1.962 172.947 174.900 0.014 0.000 1.233 51 G CA -0.528 44.583 45.100 0.018 0.000 1.290 51 G HN -0.096 8.207 8.290 0.022 0.000 0.517 52 D N -0.052 120.355 120.400 0.012 0.000 3.417 52 D HA -0.466 4.180 4.640 0.009 0.000 0.163 52 D C -1.451 174.854 176.300 0.009 0.000 1.070 52 D CA 2.100 56.106 54.000 0.010 0.000 1.047 52 D CB -0.118 40.688 40.800 0.009 0.000 0.514 52 D HN 0.081 8.458 8.370 0.012 0.000 0.532 53 L N 0.359 121.587 121.223 0.007 0.000 2.372 53 L HA 0.144 4.488 4.340 0.006 0.000 0.273 53 L C -0.193 176.680 176.870 0.005 0.000 0.989 53 L CA -0.214 54.629 54.840 0.005 0.000 0.841 53 L CB 1.942 44.004 42.059 0.004 0.000 1.225 53 L HN -0.100 8.135 8.230 0.007 0.000 0.414 54 S N 1.649 117.352 115.700 0.004 0.000 3.706 54 S HA -0.384 4.086 4.470 0.001 0.000 0.363 54 S C -1.260 173.344 174.600 0.006 0.000 0.999 54 S CA 1.327 59.529 58.200 0.002 0.000 1.143 54 S CB -0.621 62.578 63.200 -0.001 0.000 0.902 54 S HN 0.571 8.884 8.310 0.005 0.000 0.476 55 E N 0.280 120.486 120.200 0.010 0.000 2.183 55 E HA 0.176 4.533 4.350 0.011 0.000 0.271 55 E C -0.615 175.996 176.600 0.018 0.000 0.919 55 E CA -0.803 55.605 56.400 0.013 0.000 0.781 55 E CB 2.214 31.922 29.700 0.013 0.000 1.140 55 E HN -0.694 7.673 8.360 0.011 0.000 0.402 56 S N 2.156 117.867 115.700 0.019 0.000 3.590 56 S HA -0.326 4.160 4.470 0.026 0.000 0.527 56 S C -1.769 172.848 174.600 0.029 0.000 0.745 56 S CA 0.144 58.360 58.200 0.026 0.000 1.392 56 S CB 0.306 63.525 63.200 0.031 0.000 0.906 56 S HN 0.560 8.880 8.310 0.017 0.000 0.760 57 D N 2.098 122.511 120.400 0.021 0.000 2.453 57 D HA 0.044 4.857 4.640 0.011 -0.166 0.223 57 D C -0.447 175.869 176.300 0.027 0.000 1.183 57 D CA 0.519 54.527 54.000 0.013 0.000 0.933 57 D CB 0.326 41.124 40.800 -0.003 0.000 1.038 57 D HN 0.000 8.381 8.370 0.018 0.000 0.513 58 D N 1.651 122.086 120.400 0.059 0.000 2.680 58 D HA 0.119 4.809 4.640 0.083 0.000 0.295 58 D C -0.567 175.852 176.300 0.198 0.000 1.097 58 D CA 0.129 54.196 54.000 0.111 0.000 0.952 58 D CB 0.915 41.788 40.800 0.121 0.000 1.491 58 D HN -0.295 8.443 8.370 0.065 -0.329 0.486 59 W N 0.181 121.479 121.300 -0.004 0.000 3.775 59 W HA 0.042 4.699 4.660 -0.005 0.000 0.315 59 W C -1.629 174.888 176.519 -0.003 0.000 1.169 59 W CA 0.366 57.709 57.345 -0.004 0.000 1.266 59 W CB 1.773 31.230 29.460 -0.005 0.000 1.269 59 W HN -0.735 7.821 8.180 0.199 -0.257 0.471 60 S N 4.279 119.963 115.700 -0.025 0.000 3.391 60 S HA -0.319 4.096 4.470 -0.092 0.000 0.458 60 S C -0.605 174.028 174.600 0.054 0.000 0.812 60 S CA 0.623 58.842 58.200 0.032 0.000 1.366 60 S CB -0.245 63.099 63.200 0.240 0.000 0.943 60 S HN 0.211 8.274 8.310 -0.411 0.000 0.680 61 E N 3.635 123.835 120.200 -0.000 0.000 2.134 61 E HA 0.035 4.405 4.350 0.034 0.000 0.194 61 E C -0.304 176.298 176.600 0.004 0.000 0.937 61 E CA 0.450 56.858 56.400 0.013 0.000 0.874 61 E CB 0.833 30.533 29.700 0.000 0.000 0.853 61 E HN 0.155 8.487 8.360 -0.047 0.000 0.471 62 E N -4.148 116.044 120.200 -0.014 0.000 8.964 62 E HA -0.170 4.167 4.350 -0.022 0.000 0.468 62 E C -1.716 174.881 176.600 -0.006 0.000 1.286 62 E CA 0.202 56.594 56.400 -0.012 0.000 2.235 62 E CB -0.326 29.372 29.700 -0.003 0.000 1.018 62 E HN -0.214 8.128 8.360 -0.030 0.000 0.273 63 P HA 0.104 4.521 4.420 -0.004 0.000 0.241 63 P C -0.229 177.071 177.300 -0.000 0.000 1.191 63 P CA 1.244 64.342 63.100 -0.004 0.000 0.771 63 P CB 0.241 31.937 31.700 -0.006 0.000 0.929 64 K N -2.240 118.161 120.400 0.002 0.000 2.211 64 K HA -0.058 4.265 4.320 0.004 0.000 0.201 64 K C -0.258 176.347 176.600 0.008 0.000 1.052 64 K CA 1.365 57.655 56.287 0.005 0.000 0.973 64 K CB 0.279 32.782 32.500 0.006 0.000 0.766 64 K HN 0.493 8.683 8.250 0.001 0.061 0.466 65 Q N 0.000 119.806 119.800 0.010 0.000 0.000 65 Q HA 0.000 4.347 4.340 0.012 0.000 0.000 65 Q CA 0.000 55.811 55.803 0.013 0.000 0.000 65 Q CB 0.000 28.749 28.738 0.018 0.000 0.000 65 Q HN 0.000 8.276 8.270 0.009 0.000 0.000