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 2o10_1_A DATA FIRST_RESID 7 DATA SEQUENCE GAKCGACEKT VYHAEEIQCN GRSFHKTCFH CMACRKALDS TTVAAHESEI DATA SEQUENCE YCKVCYGRRY 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.998 3.960 0.063 0.000 0.244 7 G C 0.000 174.877 174.900 -0.039 0.000 0.946 7 G CA 0.000 45.123 45.100 0.038 0.000 0.502 8 A N -0.846 121.909 122.820 -0.108 0.000 2.464 8 A HA 0.564 4.817 4.320 -0.111 0.000 0.268 8 A C -2.253 175.204 177.584 -0.211 0.000 1.244 8 A CA -0.777 51.173 52.037 -0.145 0.000 0.871 8 A CB 2.006 20.913 19.000 -0.155 0.000 1.400 8 A HN 0.104 8.172 8.150 -0.137 0.000 0.455 9 K N -2.900 117.366 120.400 -0.225 0.000 2.375 9 K HA 0.314 4.634 4.320 -0.272 -0.163 0.249 9 K C -1.074 175.330 176.600 -0.327 0.000 0.942 9 K CA -1.786 54.353 56.287 -0.247 0.000 0.806 9 K CB 2.752 35.152 32.500 -0.166 0.000 1.227 9 K HN 0.019 8.141 8.250 -0.213 0.000 0.430 10 C N 2.867 121.940 119.300 -0.378 0.000 2.642 10 C HA 0.116 4.424 4.460 -0.553 -0.180 0.420 10 C C 2.533 177.328 174.990 -0.325 0.000 1.349 10 C CA 1.038 59.788 59.018 -0.446 0.000 1.821 10 C CB 0.047 27.507 27.740 -0.466 0.000 2.637 10 C HN 0.511 8.543 8.230 -0.331 0.000 0.605 11 G N 6.518 115.036 108.800 -0.471 0.000 2.559 11 G HA2 -0.224 3.557 3.960 -0.299 0.000 0.216 11 G HA3 -0.224 3.325 3.960 -0.685 0.000 0.216 11 G C -0.787 174.148 174.900 0.059 0.000 1.126 11 G CA 1.546 46.448 45.100 -0.330 0.000 0.778 11 G HN 0.449 8.313 8.290 -0.711 0.000 0.543 12 A N -1.250 121.616 122.820 0.078 0.000 1.983 12 A HA 0.152 4.524 4.320 0.087 0.000 0.207 12 A C 0.149 177.750 177.584 0.028 0.000 1.412 12 A CA 0.471 52.556 52.037 0.080 0.000 0.750 12 A CB 1.056 20.115 19.000 0.097 0.000 1.047 12 A HN -0.598 7.504 8.150 0.018 0.058 0.504 13 C N 0.621 119.925 119.300 0.007 0.000 2.639 13 C HA 0.029 4.515 4.460 0.042 0.000 0.360 13 C C 0.007 174.985 174.990 -0.020 0.000 1.351 13 C CA -0.245 58.784 59.018 0.020 0.000 2.408 13 C CB 0.212 27.996 27.740 0.074 0.000 2.517 13 C HN -0.553 7.667 8.230 -0.017 0.000 0.696 14 E N -1.938 118.262 120.200 0.000 0.000 2.463 14 E HA -0.136 4.193 4.350 -0.034 0.000 0.193 14 E C -0.584 176.010 176.600 -0.011 0.000 1.041 14 E CA -0.106 56.286 56.400 -0.014 0.000 0.879 14 E CB -0.284 29.416 29.700 0.000 0.000 0.997 14 E HN 0.327 8.701 8.360 0.022 0.000 0.478 15 K N -0.383 120.021 120.400 0.006 0.000 2.109 15 K HA 0.135 4.472 4.320 0.029 0.000 0.243 15 K C 0.082 176.652 176.600 -0.050 0.000 1.006 15 K CA -1.140 55.166 56.287 0.031 0.000 0.917 15 K CB 1.249 33.826 32.500 0.128 0.000 1.081 15 K HN -0.493 7.655 8.250 0.016 0.111 0.468 16 T N -0.362 114.146 114.554 -0.076 0.000 2.910 16 T HA 0.178 4.494 4.350 -0.254 -0.119 0.293 16 T C -0.411 173.995 174.700 -0.490 0.000 1.015 16 T CA -0.670 61.256 62.100 -0.290 0.000 1.094 16 T CB 0.980 69.670 68.868 -0.296 0.000 0.968 16 T HN 0.324 8.566 8.240 0.003 0.000 0.521 17 V N 4.131 123.710 119.914 -0.559 0.000 2.483 17 V HA 0.378 4.397 4.120 -0.169 0.000 0.295 17 V C -0.896 174.882 176.094 -0.527 0.000 1.035 17 V CA -1.197 60.824 62.300 -0.465 0.000 0.896 17 V CB 2.261 33.843 31.823 -0.402 0.000 0.986 17 V HN 0.423 8.202 8.190 -0.451 0.141 0.447 18 Y N 4.285 124.658 120.300 0.122 0.000 2.675 18 Y HA 0.109 4.705 4.550 0.078 0.000 0.328 18 Y C 0.559 176.520 175.900 0.101 0.000 1.092 18 Y CA -1.601 56.557 58.100 0.097 0.000 1.190 18 Y CB 2.038 40.554 38.460 0.094 0.000 1.350 18 Y HN 0.031 8.325 8.280 0.024 0.000 0.525 19 H N 0.954 120.144 119.070 0.200 0.000 2.518 19 H HA -0.319 4.282 4.556 0.075 0.000 0.289 19 H C 1.755 177.147 175.328 0.107 0.000 1.051 19 H CA 3.045 59.157 56.048 0.107 0.000 1.280 19 H CB -0.036 29.769 29.762 0.072 0.000 1.380 19 H HN 0.446 8.974 8.280 0.413 0.000 0.566 20 A N 1.061 124.011 122.820 0.217 0.000 1.892 20 A HA -0.177 4.218 4.320 0.125 0.000 0.218 20 A C 0.279 177.896 177.584 0.054 0.000 1.188 20 A CA 2.144 54.263 52.037 0.135 0.000 0.631 20 A CB -0.488 18.609 19.000 0.162 0.000 0.822 20 A HN 0.375 8.672 8.150 0.330 0.051 0.447 21 E N -4.919 115.336 120.200 0.092 0.000 4.120 21 E HA 0.116 4.465 4.350 -0.001 0.000 0.202 21 E C -2.043 174.602 176.600 0.074 0.000 1.067 21 E CA -1.537 54.902 56.400 0.065 0.000 1.424 21 E CB -0.436 29.320 29.700 0.094 0.000 1.164 21 E HN -0.428 8.036 8.360 0.173 0.000 0.439 22 E N 2.630 122.820 120.200 -0.016 0.000 2.152 22 E HA 0.127 4.616 4.350 0.006 -0.135 0.285 22 E C -0.846 175.703 176.600 -0.086 0.000 1.043 22 E CA -0.401 55.978 56.400 -0.035 0.000 0.839 22 E CB 0.887 30.559 29.700 -0.046 0.000 1.069 22 E HN -0.737 7.572 8.360 -0.085 0.000 0.399 23 I N 8.751 129.283 120.570 -0.064 0.000 2.330 23 I HA 0.180 4.237 4.170 -0.189 0.000 0.289 23 I C -1.319 174.792 176.117 -0.010 0.000 1.001 23 I CA -0.936 60.272 61.300 -0.154 0.000 1.193 23 I CB 1.828 39.553 38.000 -0.459 0.000 1.345 23 I HN 1.014 9.230 8.210 0.009 0.000 0.461 24 Q N 7.941 127.724 119.800 -0.028 0.000 2.406 24 Q HA 0.262 4.820 4.340 0.054 -0.185 0.242 24 Q C -0.831 175.235 176.000 0.109 0.000 1.036 24 Q CA -0.344 55.483 55.803 0.039 0.000 0.904 24 Q CB -0.166 28.571 28.738 -0.001 0.000 1.244 24 Q HN 0.500 8.724 8.270 -0.078 0.000 0.478 25 C N 6.296 125.773 119.300 0.294 0.000 2.281 25 C HA 0.115 4.697 4.460 0.204 0.000 0.325 25 C C -0.276 174.870 174.990 0.261 0.000 1.282 25 C CA -0.577 58.632 59.018 0.318 0.000 1.640 25 C CB 1.702 29.719 27.740 0.462 0.000 2.288 25 C HN 0.277 8.767 8.230 0.434 0.000 0.507 26 N N 6.361 125.148 118.700 0.146 0.000 3.841 26 N HA -0.404 4.378 4.740 0.071 0.000 0.224 26 N C -0.495 175.054 175.510 0.065 0.000 0.190 26 N CA 2.107 55.215 53.050 0.097 0.000 3.178 26 N CB -0.852 37.699 38.487 0.106 0.000 1.264 26 N HN 0.755 9.209 8.380 0.123 0.000 0.308 27 G N -1.326 107.511 108.800 0.061 0.000 5.103 27 G HA2 0.036 3.999 3.960 0.006 0.000 0.233 27 G HA3 0.036 3.996 3.960 0.001 0.000 0.233 27 G C -2.151 172.721 174.900 -0.046 0.000 0.910 27 G CA 0.078 45.183 45.100 0.008 0.000 0.763 27 G HN 0.206 8.523 8.290 0.101 0.034 0.290 28 R N 0.691 121.150 120.500 -0.068 0.000 2.686 28 R HA 0.359 4.544 4.340 -0.258 0.000 0.283 28 R C -1.750 174.296 176.300 -0.423 0.000 0.978 28 R CA -2.023 53.895 56.100 -0.302 0.000 0.897 28 R CB 2.867 32.881 30.300 -0.477 0.000 1.192 28 R HN -0.221 8.074 8.270 0.042 0.000 0.457 29 S N 5.428 120.863 115.700 -0.443 0.000 2.474 29 S HA 0.176 4.685 4.470 -0.176 -0.145 0.276 29 S C -1.066 173.208 174.600 -0.544 0.000 1.227 29 S CA 0.898 58.892 58.200 -0.344 0.000 1.050 29 S CB 0.359 63.416 63.200 -0.237 0.000 0.939 29 S HN 0.448 8.524 8.310 -0.390 0.000 0.490 30 F N 4.122 124.020 119.950 -0.086 0.000 2.492 30 F HA 0.237 4.659 4.527 -0.174 0.000 0.327 30 F C -0.288 175.476 175.800 -0.060 0.000 1.079 30 F CA -1.426 56.526 58.000 -0.079 0.000 0.967 30 F CB 3.384 42.439 39.000 0.092 0.000 1.169 30 F HN 0.920 9.176 8.300 0.113 0.112 0.472 31 H N 1.875 121.050 119.070 0.175 0.000 2.790 31 H HA 0.192 4.997 4.556 0.056 -0.216 0.358 31 H C 1.900 177.309 175.328 0.135 0.000 1.103 31 H CA 0.322 56.431 56.048 0.102 0.000 1.426 31 H CB 0.931 30.738 29.762 0.075 0.000 1.424 31 H HN 0.161 8.427 8.280 -0.024 0.000 0.599 32 K N 4.915 125.450 120.400 0.224 0.000 2.211 32 K HA -0.317 4.088 4.320 0.143 0.000 0.204 32 K C 1.001 177.731 176.600 0.217 0.000 1.047 32 K CA 3.104 59.488 56.287 0.161 0.000 0.935 32 K CB -0.095 32.451 32.500 0.077 0.000 0.728 32 K HN 0.193 8.620 8.250 0.204 -0.054 0.452 33 T N -4.803 109.874 114.554 0.204 0.000 3.113 33 T HA 0.010 4.507 4.350 0.245 0.000 0.256 33 T C 0.449 175.253 174.700 0.174 0.000 1.131 33 T CA 1.747 63.972 62.100 0.208 0.000 1.074 33 T CB -0.299 68.645 68.868 0.128 0.000 0.944 33 T HN -0.454 8.117 8.240 0.199 -0.212 0.516 34 C N -0.740 118.635 119.300 0.126 0.000 3.525 34 C HA 0.250 4.494 4.460 -0.360 0.000 0.289 34 C C -0.070 174.836 174.990 -0.140 0.000 1.496 34 C CA -0.661 58.308 59.018 -0.081 0.000 1.804 34 C CB -0.539 27.273 27.740 0.119 0.000 2.708 34 C HN -0.054 8.093 8.230 0.237 0.225 0.642 35 F N 1.405 121.258 119.950 -0.162 0.000 2.780 35 F HA -0.180 4.147 4.527 -0.334 0.000 0.299 35 F C -0.976 174.708 175.800 -0.193 0.000 1.146 35 F CA 0.820 58.705 58.000 -0.192 0.000 1.428 35 F CB 0.606 39.573 39.000 -0.055 0.000 1.115 35 F HN -0.852 7.576 8.300 0.215 0.000 0.583 36 H N -5.371 113.608 119.070 -0.152 0.000 2.505 36 H HA -0.080 4.283 4.556 -0.321 0.000 0.358 36 H C -1.223 173.983 175.328 -0.204 0.000 1.304 36 H CA -1.777 54.151 56.048 -0.200 0.000 1.393 36 H CB 0.999 30.730 29.762 -0.052 0.000 1.591 36 H HN -1.075 6.846 8.280 -0.484 0.068 0.595 37 C N 0.811 120.138 119.300 0.046 0.000 2.523 37 C HA -0.278 4.151 4.460 -0.052 0.000 0.406 37 C C 1.359 176.395 174.990 0.077 0.000 1.449 37 C CA 1.524 60.564 59.018 0.036 0.000 1.588 37 C CB 0.176 27.975 27.740 0.099 0.000 2.514 37 C HN 0.225 8.422 8.230 0.122 0.106 0.606 38 M N 5.896 125.539 119.600 0.072 0.000 2.394 38 M HA -0.169 4.334 4.480 0.038 0.000 0.264 38 M C 1.849 178.271 176.300 0.203 0.000 1.073 38 M CA 2.004 57.370 55.300 0.110 0.000 1.111 38 M CB -1.621 31.019 32.600 0.067 0.000 1.401 38 M HN 0.156 8.462 8.290 0.028 0.000 0.448 39 A N -1.582 121.401 122.820 0.272 0.000 1.871 39 A HA -0.030 4.333 4.320 0.072 0.000 0.211 39 A C 0.719 178.332 177.584 0.048 0.000 1.207 39 A CA 2.077 54.169 52.037 0.090 0.000 0.620 39 A CB -0.244 18.681 19.000 -0.125 0.000 0.860 39 A HN -0.102 8.234 8.150 0.381 0.043 0.450 40 C N -2.729 116.609 119.300 0.063 0.000 4.154 40 C HA 0.286 4.763 4.460 0.029 0.000 0.218 40 C C 0.239 175.273 174.990 0.073 0.000 2.068 40 C CA -0.505 58.541 59.018 0.046 0.000 1.321 40 C CB 0.634 28.390 27.740 0.027 0.000 1.644 40 C HN -0.533 7.751 8.230 0.090 0.000 0.686 41 R N -1.861 118.689 120.500 0.084 0.000 2.437 41 R HA 0.001 4.683 4.340 0.264 -0.184 0.065 41 R C -1.334 174.989 176.300 0.038 0.000 0.509 41 R CA -0.455 55.720 56.100 0.126 0.000 0.776 41 R CB 0.020 30.358 30.300 0.064 0.000 0.955 41 R HN -0.103 8.206 8.270 0.065 0.000 0.554 42 K N 1.295 121.713 120.400 0.031 0.000 2.489 42 K HA -0.126 4.168 4.320 -0.043 0.000 0.278 42 K C -0.738 175.863 176.600 0.001 0.000 1.000 42 K CA 0.482 56.765 56.287 -0.008 0.000 1.012 42 K CB 1.582 34.087 32.500 0.008 0.000 0.903 42 K HN -0.570 7.709 8.250 0.049 0.000 0.485 43 A N 6.047 128.843 122.820 -0.041 0.000 2.444 43 A HA -0.053 4.318 4.320 0.086 0.000 0.273 43 A C -1.159 176.441 177.584 0.028 0.000 1.136 43 A CA 0.156 52.199 52.037 0.009 0.000 0.799 43 A CB 0.110 19.098 19.000 -0.019 0.000 1.081 43 A HN 0.356 8.468 8.150 -0.064 0.000 0.509 44 L N 4.158 125.391 121.223 0.017 0.000 2.379 44 L HA 0.017 4.345 4.340 -0.020 0.000 0.269 44 L C -0.324 176.607 176.870 0.102 0.000 1.084 44 L CA -0.829 53.991 54.840 -0.032 0.000 0.802 44 L CB 0.812 42.717 42.059 -0.255 0.000 1.175 44 L HN 0.157 8.406 8.230 0.032 0.000 0.448 45 D N 0.885 121.343 120.400 0.097 0.000 2.414 45 D HA 0.271 5.034 4.640 0.206 0.000 0.241 45 D C 0.660 177.061 176.300 0.167 0.000 1.008 45 D CA -1.772 52.316 54.000 0.147 0.000 1.001 45 D CB 3.314 44.158 40.800 0.075 0.000 1.277 45 D HN 0.368 8.761 8.370 0.039 0.000 0.538 46 S N 0.990 116.780 115.700 0.149 0.000 2.380 46 S HA -0.261 4.323 4.470 0.189 0.000 0.229 46 S C 0.877 175.523 174.600 0.078 0.000 1.043 46 S CA 3.198 61.471 58.200 0.122 0.000 1.038 46 S CB -0.049 63.182 63.200 0.053 0.000 0.872 46 S HN 0.423 8.802 8.310 0.115 0.000 0.456 47 T N -2.105 112.475 114.554 0.042 0.000 3.060 47 T HA 0.248 4.603 4.350 0.007 0.000 0.249 47 T C 0.255 174.949 174.700 -0.010 0.000 1.079 47 T CA 1.241 63.347 62.100 0.011 0.000 1.013 47 T CB 0.965 69.836 68.868 0.005 0.000 0.975 47 T HN -0.632 7.834 8.240 0.045 -0.199 0.518 48 T N 0.650 115.202 114.554 -0.003 0.000 3.037 48 T HA 0.052 4.380 4.350 -0.037 0.000 0.251 48 T C 0.150 174.815 174.700 -0.059 0.000 1.079 48 T CA 0.628 62.712 62.100 -0.027 0.000 1.067 48 T CB 0.504 69.366 68.868 -0.010 0.000 0.948 48 T HN -0.398 7.680 8.240 0.024 0.176 0.496 49 V N 3.895 123.770 119.914 -0.066 0.000 2.572 49 V HA -0.234 3.904 4.120 -0.146 -0.105 0.291 49 V C -1.585 174.421 176.094 -0.147 0.000 1.039 49 V CA -0.396 61.822 62.300 -0.136 0.000 1.055 49 V CB 0.176 31.865 31.823 -0.223 0.000 0.969 49 V HN -0.487 7.691 8.190 -0.019 0.000 0.482 50 A N 8.853 131.567 122.820 -0.178 0.000 2.273 50 A HA 0.377 4.515 4.320 -0.303 0.000 0.320 50 A C -2.365 175.136 177.584 -0.139 0.000 1.358 50 A CA -1.336 50.527 52.037 -0.291 0.000 0.910 50 A CB 1.248 19.863 19.000 -0.641 0.000 1.159 50 A HN 0.741 8.812 8.150 -0.132 0.000 0.526 51 A N 5.107 127.870 122.820 -0.094 0.000 2.304 51 A HA 0.920 5.450 4.320 -0.018 -0.221 0.323 51 A C -1.149 176.520 177.584 0.143 0.000 1.195 51 A CA -1.403 50.635 52.037 0.000 0.000 0.826 51 A CB 1.965 20.952 19.000 -0.022 0.000 1.184 51 A HN 0.480 8.559 8.150 -0.118 0.000 0.496 52 H N 5.644 124.767 119.070 0.088 0.000 2.924 52 H HA 0.209 4.801 4.556 0.060 0.000 0.333 52 H C -0.249 175.138 175.328 0.099 0.000 0.979 52 H CA 0.030 56.143 56.048 0.109 0.000 1.326 52 H CB 2.383 32.248 29.762 0.172 0.000 1.600 52 H HN 0.758 9.054 8.280 0.206 0.107 0.520 53 E N 5.665 125.760 120.200 -0.174 0.000 3.966 53 E HA -0.346 3.919 4.350 -0.142 0.000 0.204 53 E C -0.869 175.702 176.600 -0.049 0.000 1.215 53 E CA 2.721 59.013 56.400 -0.180 0.000 2.203 53 E CB -1.405 28.114 29.700 -0.301 0.000 1.837 53 E HN 0.683 9.006 8.360 -0.061 0.000 0.327 54 S N -0.905 114.781 115.700 -0.022 0.000 2.817 54 S HA 0.069 4.560 4.470 0.036 0.000 0.262 54 S C -0.769 173.840 174.600 0.014 0.000 1.051 54 S CA 0.005 58.216 58.200 0.018 0.000 1.185 54 S CB 1.695 64.904 63.200 0.015 0.000 1.152 54 S HN -0.095 8.177 8.310 -0.032 0.018 0.653 55 E N 1.826 122.017 120.200 -0.015 0.000 2.191 55 E HA 0.414 4.635 4.350 -0.216 0.000 0.274 55 E C -2.348 174.043 176.600 -0.349 0.000 0.948 55 E CA -1.348 54.944 56.400 -0.181 0.000 0.802 55 E CB 2.714 32.407 29.700 -0.012 0.000 1.137 55 E HN -0.073 8.190 8.360 0.024 0.111 0.397 56 I N 2.134 122.280 120.570 -0.708 0.000 2.499 56 I HA 0.703 4.838 4.170 -0.370 -0.187 0.288 56 I C -2.485 173.148 176.117 -0.807 0.000 1.048 56 I CA -1.173 59.761 61.300 -0.610 0.000 1.062 56 I CB 2.167 39.838 38.000 -0.549 0.000 1.238 56 I HN 0.309 8.032 8.210 -0.812 0.000 0.426 57 Y N 4.755 125.030 120.300 -0.041 0.000 2.677 57 Y HA 0.400 4.903 4.550 -0.077 0.000 0.334 57 Y C -1.173 174.702 175.900 -0.041 0.000 1.154 57 Y CA -1.484 56.603 58.100 -0.021 0.000 1.070 57 Y CB 3.791 42.306 38.460 0.092 0.000 1.294 57 Y HN 0.286 8.505 8.280 -0.102 0.000 0.475 58 C N -2.130 117.270 119.300 0.167 0.000 2.563 58 C HA 0.339 4.806 4.460 0.012 0.000 0.358 58 C C 1.359 176.423 174.990 0.123 0.000 1.336 58 C CA -1.834 57.231 59.018 0.078 0.000 2.454 58 C CB 2.256 30.028 27.740 0.054 0.000 2.448 58 C HN 0.385 8.738 8.230 0.205 0.000 0.670 59 K N 0.093 120.530 120.400 0.062 0.000 2.439 59 K HA -0.185 4.197 4.320 0.104 0.000 0.197 59 K C 1.489 178.164 176.600 0.125 0.000 1.041 59 K CA 2.773 59.109 56.287 0.082 0.000 0.970 59 K CB -0.697 31.813 32.500 0.017 0.000 0.773 59 K HN 0.541 8.807 8.250 0.026 0.000 0.479 60 V N 0.638 120.605 119.914 0.088 0.000 2.302 60 V HA -0.312 3.842 4.120 0.057 0.000 0.243 60 V C 1.537 177.664 176.094 0.055 0.000 1.036 60 V CA 3.211 65.547 62.300 0.061 0.000 1.020 60 V CB -0.282 31.560 31.823 0.032 0.000 0.657 60 V HN -0.580 7.592 8.190 0.075 0.063 0.453 61 C N -0.673 118.657 119.300 0.050 0.000 2.450 61 C HA -0.220 4.195 4.460 -0.074 0.000 0.279 61 C C 1.852 176.828 174.990 -0.023 0.000 1.335 61 C CA 4.181 63.174 59.018 -0.041 0.000 1.749 61 C CB -1.981 25.690 27.740 -0.114 0.000 1.963 61 C HN -0.620 7.654 8.230 0.073 0.000 0.501 62 Y N 0.903 121.221 120.300 0.030 0.000 2.181 62 Y HA -0.416 4.275 4.550 0.235 0.000 0.288 62 Y C 1.571 177.551 175.900 0.133 0.000 1.146 62 Y CA 3.595 61.789 58.100 0.158 0.000 1.164 62 Y CB -0.190 38.378 38.460 0.180 0.000 0.982 62 Y HN 0.309 8.764 8.280 0.292 0.000 0.515 63 G N -4.425 104.507 108.800 0.220 0.000 2.744 63 G HA2 -0.209 3.831 3.960 0.133 0.000 0.211 63 G HA3 -0.209 3.824 3.960 0.121 0.000 0.211 63 G C 0.124 175.035 174.900 0.018 0.000 1.143 63 G CA 0.610 45.782 45.100 0.119 0.000 0.788 63 G HN -0.283 7.971 8.290 0.246 0.183 0.534 64 R N 0.412 120.895 120.500 -0.028 0.000 2.055 64 R HA -0.084 4.222 4.340 -0.057 0.000 0.221 64 R C 1.546 177.756 176.300 -0.150 0.000 1.154 64 R CA 1.045 57.096 56.100 -0.081 0.000 0.975 64 R CB 0.576 30.819 30.300 -0.096 0.000 0.869 64 R HN -0.590 7.469 8.270 -0.009 0.206 0.437 65 R N -2.066 118.287 120.500 -0.246 0.000 2.062 65 R HA -0.164 3.980 4.340 -0.326 0.000 0.229 65 R C 0.531 176.547 176.300 -0.473 0.000 1.128 65 R CA 2.332 58.189 56.100 -0.405 0.000 0.960 65 R CB 0.841 30.790 30.300 -0.586 0.000 0.855 65 R HN -0.200 7.826 8.270 -0.233 0.105 0.432 66 Y N 0.000 120.124 120.300 -0.293 0.000 2.660 66 Y HA 0.000 4.420 4.550 -0.217 0.000 0.201 66 Y CA 0.000 57.924 58.100 -0.294 0.000 1.940 66 Y CB 0.000 38.122 38.460 -0.564 0.000 1.050 66 Y HN 0.000 8.126 8.280 -0.257 0.000 0.758