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 2ai5_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEQLAKQKGC MACHDLKAKK VGPAYADVAK KYAGRKDAVD YLAGKIKKGG DATA SEQUENCE SGVWGSVPMP PQNVTDAEAK QLAQWILSIK 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 N HA 0.000 4.387 4.740 -0.589 0.000 0.220 1 N C 0.000 175.290 175.510 -0.366 0.000 1.280 1 N CA 0.000 52.835 53.050 -0.358 0.000 0.885 1 N CB 0.000 38.413 38.487 -0.123 0.000 1.341 2 E N 0.708 120.529 120.200 -0.632 0.000 4.277 2 E HA -0.597 3.745 4.350 -0.013 0.000 0.189 2 E C 1.134 177.553 176.600 -0.302 0.000 1.264 2 E CA 3.259 59.512 56.400 -0.245 0.000 2.321 2 E CB -0.806 28.913 29.700 0.031 0.000 1.841 2 E HN 0.463 7.999 8.360 -1.375 0.000 0.373 3 Q N -0.523 119.149 119.800 -0.214 0.000 2.308 3 Q HA -0.246 4.032 4.340 -0.103 0.000 0.209 3 Q C 2.076 177.940 176.000 -0.227 0.000 0.985 3 Q CA 2.732 58.437 55.803 -0.163 0.000 0.881 3 Q CB -0.132 28.530 28.738 -0.126 0.000 0.917 3 Q HN -0.037 8.074 8.270 -0.177 0.053 0.443 4 L N -2.603 118.393 121.223 -0.380 0.000 1.994 4 L HA -0.438 3.748 4.340 -0.257 0.000 0.208 4 L C 1.429 178.104 176.870 -0.325 0.000 1.071 4 L CA 2.769 57.381 54.840 -0.379 0.000 0.745 4 L CB -0.596 41.129 42.059 -0.557 0.000 0.892 4 L HN -0.041 7.851 8.230 -0.484 0.048 0.431 5 A N -2.298 120.247 122.820 -0.457 0.000 1.997 5 A HA -0.385 3.884 4.320 -0.085 0.000 0.221 5 A C 1.798 179.365 177.584 -0.028 0.000 1.172 5 A CA 2.792 54.742 52.037 -0.144 0.000 0.645 5 A CB -1.090 17.962 19.000 0.088 0.000 0.813 5 A HN -0.345 7.317 8.150 -0.814 0.000 0.454 6 K N -1.227 119.138 120.400 -0.058 0.000 1.984 6 K HA -0.332 4.000 4.320 0.021 0.000 0.209 6 K C 2.077 178.662 176.600 -0.024 0.000 1.046 6 K CA 2.842 59.120 56.287 -0.016 0.000 0.934 6 K CB -0.283 32.199 32.500 -0.030 0.000 0.717 6 K HN -0.787 7.260 8.250 -0.120 0.130 0.438 7 Q N -2.971 116.797 119.800 -0.054 0.000 2.248 7 Q HA -0.246 4.075 4.340 -0.033 0.000 0.208 7 Q C 1.873 177.857 176.000 -0.027 0.000 0.984 7 Q CA 2.348 58.125 55.803 -0.044 0.000 0.875 7 Q CB 0.152 28.851 28.738 -0.066 0.000 0.910 7 Q HN -0.645 7.575 8.270 -0.082 0.000 0.433 8 K N -2.711 117.675 120.400 -0.022 0.000 2.141 8 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 8 K C 0.946 177.566 176.600 0.033 0.000 1.045 8 K CA -0.425 55.865 56.287 0.004 0.000 0.971 8 K CB 1.328 33.832 32.500 0.006 0.000 0.795 8 K HN -0.521 7.558 8.250 -0.038 0.148 0.459 9 G N -2.418 106.413 108.800 0.050 0.000 2.167 9 G HA2 -0.194 3.806 3.960 0.067 0.000 0.194 9 G HA3 -0.194 3.797 3.960 0.053 0.000 0.194 9 G C 0.855 175.824 174.900 0.115 0.000 1.027 9 G CA 0.050 45.191 45.100 0.069 0.000 0.717 9 G HN 0.281 8.476 8.290 0.045 0.122 0.501 10 C N 0.006 119.408 119.300 0.171 0.000 2.464 10 C HA -0.166 4.448 4.460 0.257 0.000 0.278 10 C C 1.515 176.690 174.990 0.308 0.000 1.375 10 C CA 2.179 61.366 59.018 0.281 0.000 1.761 10 C CB -0.967 26.985 27.740 0.353 0.000 1.944 10 C HN -0.423 7.901 8.230 0.156 0.000 0.509 11 M N -2.251 117.504 119.600 0.258 0.000 2.435 11 M HA -0.302 4.321 4.480 0.238 0.000 0.262 11 M C 0.794 177.153 176.300 0.098 0.000 1.065 11 M CA 1.841 57.261 55.300 0.199 0.000 1.076 11 M CB -1.206 31.495 32.600 0.170 0.000 1.403 11 M HN 0.081 8.492 8.290 0.236 0.021 0.454 12 A N -2.832 120.039 122.820 0.085 0.000 2.093 12 A HA -0.219 4.117 4.320 0.026 0.000 0.222 12 A C 0.763 178.335 177.584 -0.020 0.000 1.162 12 A CA 2.370 54.426 52.037 0.031 0.000 0.655 12 A CB -0.135 18.886 19.000 0.035 0.000 0.805 12 A HN -0.387 7.766 8.150 0.114 0.065 0.461 13 C N -7.625 111.640 119.300 -0.058 0.000 3.505 13 C HA 0.136 4.508 4.460 -0.147 0.000 0.571 13 C C 0.579 175.375 174.990 -0.322 0.000 1.337 13 C CA 0.105 59.004 59.018 -0.199 0.000 2.562 13 C CB 1.071 28.644 27.740 -0.279 0.000 3.703 13 C HN -0.482 7.706 8.230 0.005 0.045 0.526 14 H N 2.013 120.937 119.070 -0.244 0.000 2.430 14 H HA -0.081 4.141 4.556 -0.556 0.000 0.359 14 H C -1.034 174.126 175.328 -0.279 0.000 1.672 14 H CA 1.982 57.736 56.048 -0.490 0.000 1.445 14 H CB 0.905 30.072 29.762 -0.992 0.000 1.642 14 H HN -0.301 7.923 8.280 -0.094 0.000 0.593 15 D N -3.072 117.239 120.400 -0.149 0.000 2.474 15 D HA 0.081 4.755 4.640 0.057 0.000 0.199 15 D C -0.016 176.278 176.300 -0.010 0.000 1.151 15 D CA -0.320 53.667 54.000 -0.021 0.000 0.785 15 D CB 2.081 42.852 40.800 -0.047 0.000 2.567 15 D HN 0.035 8.215 8.370 -0.318 0.000 0.491 16 L N 2.890 124.144 121.223 0.051 0.000 1.965 16 L HA -0.451 3.904 4.340 0.025 0.000 0.226 16 L C 1.007 177.877 176.870 -0.001 0.000 1.083 16 L CA 4.455 59.311 54.840 0.025 0.000 0.790 16 L CB 0.014 42.092 42.059 0.031 0.000 0.898 16 L HN 0.728 9.012 8.230 0.090 0.000 0.439 17 K N -4.662 115.739 120.400 0.002 0.000 3.045 17 K HA 0.099 4.415 4.320 -0.006 0.000 0.211 17 K C -1.859 174.737 176.600 -0.008 0.000 1.141 17 K CA -0.568 55.718 56.287 -0.003 0.000 1.036 17 K CB -0.836 31.667 32.500 0.005 0.000 0.851 17 K HN -0.001 8.256 8.250 0.012 0.000 0.462 18 A N 0.011 122.818 122.820 -0.021 0.000 2.815 18 A HA 0.303 4.613 4.320 -0.017 0.000 0.318 18 A C -1.822 175.731 177.584 -0.052 0.000 1.186 18 A CA -0.598 51.424 52.037 -0.026 0.000 0.754 18 A CB 1.023 20.013 19.000 -0.017 0.000 1.151 18 A HN -0.669 7.299 8.150 -0.030 0.164 0.452 19 K N 1.712 122.085 120.400 -0.047 0.000 2.046 19 K HA -0.237 4.023 4.320 -0.100 0.000 0.248 19 K C -0.753 175.804 176.600 -0.072 0.000 1.123 19 K CA 0.480 56.729 56.287 -0.065 0.000 1.145 19 K CB -1.660 30.826 32.500 -0.024 0.000 1.028 19 K HN 0.080 8.314 8.250 -0.028 0.000 0.354 20 K N 3.314 123.649 120.400 -0.107 0.000 2.552 20 K HA 0.036 4.316 4.320 -0.066 0.000 0.288 20 K C 0.090 176.615 176.600 -0.126 0.000 0.976 20 K CA -1.403 54.825 56.287 -0.098 0.000 1.407 20 K CB 1.003 33.445 32.500 -0.097 0.000 1.832 20 K HN -0.020 8.138 8.250 -0.140 0.008 0.806 21 V N -0.493 119.341 119.914 -0.132 0.000 2.453 21 V HA -0.265 3.798 4.120 -0.095 0.000 0.252 21 V C 0.146 176.110 176.094 -0.217 0.000 1.068 21 V CA 1.997 64.213 62.300 -0.139 0.000 1.070 21 V CB 0.301 32.047 31.823 -0.128 0.000 0.664 21 V HN 0.175 8.296 8.190 -0.115 0.000 0.461 22 G N -3.535 105.048 108.800 -0.362 0.000 2.537 22 G HA2 0.526 4.243 3.960 -0.404 0.000 0.308 22 G HA3 0.526 3.898 3.960 -0.980 0.000 0.308 22 G C -3.712 170.887 174.900 -0.501 0.000 1.237 22 G CA -2.386 42.374 45.100 -0.566 0.000 0.968 22 G HN -0.472 7.484 8.290 -0.350 0.124 0.481 23 P HA -0.068 4.154 4.420 -0.331 0.000 0.266 23 P C -0.793 176.217 177.300 -0.483 0.000 1.215 23 P CA -0.488 62.263 63.100 -0.581 0.000 0.763 23 P CB 0.440 31.286 31.700 -1.423 0.000 0.806 24 A N 4.829 127.471 122.820 -0.296 0.000 2.598 24 A HA -0.210 4.089 4.320 -0.237 -0.121 0.239 24 A C 1.029 178.489 177.584 -0.208 0.000 1.032 24 A CA 1.086 52.992 52.037 -0.218 0.000 0.760 24 A CB 0.396 19.335 19.000 -0.102 0.000 0.946 24 A HN 0.025 8.045 8.150 -0.217 0.000 0.512 25 Y N 3.010 123.233 120.300 -0.130 0.000 2.241 25 Y HA -0.421 3.978 4.550 -0.251 0.000 0.286 25 Y C 1.925 177.708 175.900 -0.195 0.000 1.166 25 Y CA 3.841 61.800 58.100 -0.236 0.000 1.203 25 Y CB -0.818 37.413 38.460 -0.382 0.000 0.977 25 Y HN 0.691 8.808 8.280 -0.273 0.000 0.529 26 A N -1.435 121.390 122.820 0.008 0.000 1.898 26 A HA -0.245 4.266 4.320 -0.031 -0.210 0.216 26 A C 1.803 179.403 177.584 0.026 0.000 1.181 26 A CA 2.685 54.717 52.037 -0.008 0.000 0.620 26 A CB -0.950 18.044 19.000 -0.010 0.000 0.819 26 A HN -0.428 7.704 8.150 0.005 0.021 0.442 27 D N -0.501 119.913 120.400 0.024 0.000 2.084 27 D HA -0.282 4.418 4.640 0.100 0.000 0.194 27 D C 2.254 178.674 176.300 0.199 0.000 0.990 27 D CA 4.259 58.317 54.000 0.095 0.000 0.826 27 D CB -0.025 40.823 40.800 0.079 0.000 0.971 27 D HN -0.628 7.647 8.370 -0.015 0.086 0.453 28 V N 0.315 120.307 119.914 0.129 0.000 2.332 28 V HA -0.590 4.014 4.120 0.807 0.000 0.248 28 V C 1.416 177.740 176.094 0.384 0.000 1.055 28 V CA 4.838 67.355 62.300 0.362 0.000 1.038 28 V CB -0.086 31.759 31.823 0.038 0.000 0.651 28 V HN -0.411 7.744 8.190 -0.058 0.000 0.450 29 A N -0.401 122.530 122.820 0.185 0.000 1.859 29 A HA -0.507 3.899 4.320 0.143 0.000 0.217 29 A C 1.531 179.211 177.584 0.159 0.000 1.198 29 A CA 3.533 55.652 52.037 0.137 0.000 0.629 29 A CB -0.788 18.226 19.000 0.024 0.000 0.830 29 A HN -0.128 8.084 8.150 0.109 0.003 0.446 30 K N -2.542 117.929 120.400 0.118 0.000 2.044 30 K HA -0.432 3.923 4.320 0.058 0.000 0.210 30 K C 2.514 179.161 176.600 0.078 0.000 1.049 30 K CA 3.010 59.346 56.287 0.082 0.000 0.927 30 K CB -0.307 32.233 32.500 0.067 0.000 0.713 30 K HN -0.591 7.721 8.250 0.103 0.000 0.443 31 K N -2.879 117.596 120.400 0.124 0.000 2.152 31 K HA -0.270 4.001 4.320 -0.082 0.000 0.206 31 K C 2.509 178.984 176.600 -0.208 0.000 1.048 31 K CA 2.861 59.132 56.287 -0.026 0.000 0.933 31 K CB 0.144 32.697 32.500 0.087 0.000 0.721 31 K HN -0.529 7.844 8.250 0.208 0.001 0.447 32 Y N -4.386 115.946 120.300 0.053 0.000 2.458 32 Y HA 0.074 4.609 4.550 -0.025 0.000 0.256 32 Y C 0.697 176.602 175.900 0.008 0.000 1.159 32 Y CA 0.367 58.475 58.100 0.013 0.000 1.261 32 Y CB 0.527 39.009 38.460 0.037 0.000 1.119 32 Y HN -0.265 8.113 8.280 0.365 0.122 0.524 33 A N 0.639 123.529 122.820 0.118 0.000 2.015 33 A HA -0.162 4.206 4.320 0.080 0.000 0.219 33 A C 0.703 178.309 177.584 0.036 0.000 1.163 33 A CA 1.855 53.934 52.037 0.070 0.000 0.646 33 A CB -0.687 18.342 19.000 0.048 0.000 0.806 33 A HN -0.196 7.802 8.150 0.105 0.215 0.448 34 G N -2.769 106.035 108.800 0.007 0.000 3.262 34 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.228 34 G HA3 -0.003 3.939 3.960 -0.030 0.000 0.228 34 G C -0.368 174.525 174.900 -0.011 0.000 1.197 34 G CA -0.432 44.661 45.100 -0.011 0.000 0.819 34 G HN -0.055 8.208 8.290 -0.008 0.022 0.531 35 R N -1.137 119.373 120.500 0.017 0.000 2.875 35 R HA 0.300 4.641 4.340 0.003 0.000 0.251 35 R C -0.660 175.668 176.300 0.047 0.000 1.123 35 R CA -1.066 55.052 56.100 0.028 0.000 1.064 35 R CB 2.438 32.778 30.300 0.067 0.000 1.205 35 R HN -0.729 7.368 8.270 0.042 0.198 0.503 36 K N -2.967 117.462 120.400 0.048 0.000 2.450 36 K HA 0.165 4.512 4.320 0.044 0.000 0.206 36 K C -0.331 176.305 176.600 0.061 0.000 1.148 36 K CA 0.342 56.658 56.287 0.047 0.000 1.014 36 K CB 0.924 33.444 32.500 0.033 0.000 0.966 36 K HN 0.237 8.514 8.250 0.046 0.000 0.566 37 D N 0.020 120.467 120.400 0.080 0.000 2.501 37 D HA 0.217 4.906 4.640 0.081 0.000 0.224 37 D C 0.078 176.458 176.300 0.134 0.000 1.202 37 D CA -0.104 53.955 54.000 0.097 0.000 0.829 37 D CB 0.143 41.004 40.800 0.101 0.000 1.023 37 D HN -0.186 8.233 8.370 0.081 0.000 0.499 38 A N -0.287 122.615 122.820 0.137 0.000 2.076 38 A HA -0.250 4.174 4.320 0.174 0.000 0.220 38 A C 1.468 179.107 177.584 0.091 0.000 1.160 38 A CA 2.782 54.904 52.037 0.142 0.000 0.653 38 A CB -0.608 18.490 19.000 0.164 0.000 0.801 38 A HN 0.411 8.570 8.150 0.122 0.064 0.455 39 V N -3.028 116.935 119.914 0.082 0.000 2.255 39 V HA -0.524 3.619 4.120 0.039 0.000 0.243 39 V C 1.571 177.705 176.094 0.067 0.000 1.038 39 V CA 3.993 66.328 62.300 0.057 0.000 1.008 39 V CB -0.101 31.750 31.823 0.048 0.000 0.645 39 V HN -0.207 7.983 8.190 0.084 0.050 0.449 40 D N -0.913 119.536 120.400 0.082 0.000 2.092 40 D HA -0.361 4.304 4.640 0.042 0.000 0.193 40 D C 2.137 178.490 176.300 0.088 0.000 0.994 40 D CA 4.274 58.317 54.000 0.072 0.000 0.828 40 D CB -0.434 40.414 40.800 0.080 0.000 0.963 40 D HN -0.197 8.225 8.370 0.086 0.000 0.450 41 Y N 0.246 120.555 120.300 0.015 0.000 2.014 41 Y HA -0.525 4.043 4.550 0.030 0.000 0.270 41 Y C 1.460 177.343 175.900 -0.029 0.000 1.145 41 Y CA 3.691 61.799 58.100 0.013 0.000 1.106 41 Y CB 0.185 38.672 38.460 0.045 0.000 0.968 41 Y HN -0.607 7.834 8.280 0.268 0.000 0.484 42 L N -2.358 118.992 121.223 0.213 0.000 1.957 42 L HA -0.657 3.732 4.340 0.081 0.000 0.228 42 L C 2.350 179.206 176.870 -0.022 0.000 1.086 42 L CA 2.888 57.760 54.840 0.053 0.000 0.796 42 L CB -0.692 41.363 42.059 -0.008 0.000 0.900 42 L HN -0.563 7.834 8.230 0.279 0.000 0.439 43 A N -2.053 120.762 122.820 -0.008 0.000 1.971 43 A HA -0.427 3.886 4.320 -0.011 0.000 0.222 43 A C 2.044 179.603 177.584 -0.042 0.000 1.182 43 A CA 2.908 54.935 52.037 -0.016 0.000 0.649 43 A CB -1.130 17.868 19.000 -0.003 0.000 0.818 43 A HN -0.325 7.831 8.150 0.010 0.000 0.458 44 G N -3.458 105.297 108.800 -0.075 0.000 2.442 44 G HA2 -0.314 3.604 3.960 -0.071 0.000 0.219 44 G HA3 -0.314 3.601 3.960 -0.157 -0.049 0.219 44 G C 1.160 175.981 174.900 -0.131 0.000 1.141 44 G CA 1.745 46.777 45.100 -0.113 0.000 0.763 44 G HN 0.217 8.257 8.290 -0.064 0.212 0.554 45 K N -0.782 119.523 120.400 -0.158 0.000 2.379 45 K HA 0.073 4.334 4.320 -0.099 0.000 0.194 45 K C 1.866 178.448 176.600 -0.029 0.000 1.031 45 K CA 0.525 56.750 56.287 -0.104 0.000 1.037 45 K CB 0.441 32.867 32.500 -0.122 0.000 0.824 45 K HN -0.002 8.005 8.250 -0.180 0.135 0.516 46 I N 1.905 122.462 120.570 -0.022 0.000 2.286 46 I HA -0.455 3.732 4.170 0.030 0.000 0.245 46 I C 1.036 177.157 176.117 0.006 0.000 1.104 46 I CA 4.360 65.664 61.300 0.008 0.000 1.397 46 I CB 0.193 38.196 38.000 0.004 0.000 1.072 46 I HN 0.021 8.024 8.210 -0.040 0.184 0.417 47 K N -3.183 117.213 120.400 -0.007 0.000 2.418 47 K HA -0.160 4.161 4.320 0.001 0.000 0.195 47 K C 1.423 178.020 176.600 -0.005 0.000 1.035 47 K CA 2.039 58.322 56.287 -0.005 0.000 1.003 47 K CB 0.092 32.585 32.500 -0.011 0.000 0.793 47 K HN -0.680 7.560 8.250 -0.018 0.000 0.494 48 K N -4.450 115.943 120.400 -0.011 0.000 2.262 48 K HA 0.016 4.332 4.320 -0.006 0.000 0.200 48 K C 0.349 176.951 176.600 0.004 0.000 1.058 48 K CA 0.157 56.438 56.287 -0.009 0.000 0.974 48 K CB 1.726 34.211 32.500 -0.026 0.000 0.910 48 K HN -0.404 7.681 8.250 -0.018 0.155 0.484 49 G N -1.808 106.998 108.800 0.010 0.000 2.642 49 G HA2 -0.310 3.719 3.960 0.045 0.000 0.231 49 G HA3 -0.310 3.669 3.960 0.031 0.000 0.231 49 G C -0.794 174.125 174.900 0.031 0.000 1.338 49 G CA -0.263 44.855 45.100 0.030 0.000 0.883 49 G HN -0.163 7.987 8.290 0.002 0.140 0.570 50 G N 0.499 109.322 108.800 0.040 0.000 2.516 50 G HA2 -0.349 3.632 3.960 0.035 0.000 0.220 50 G HA3 -0.349 3.633 3.960 0.036 0.000 0.220 50 G C -2.539 172.400 174.900 0.065 0.000 1.165 50 G CA -0.156 44.969 45.100 0.042 0.000 1.013 50 G HN -0.158 8.156 8.290 0.041 0.000 0.590 51 S N -0.371 115.376 115.700 0.078 0.000 2.625 51 S HA 0.003 4.571 4.470 0.164 0.000 0.268 51 S C -1.044 173.624 174.600 0.113 0.000 1.075 51 S CA 0.146 58.418 58.200 0.119 0.000 0.936 51 S CB 0.600 63.860 63.200 0.100 0.000 1.190 51 S HN -0.133 8.216 8.310 0.065 0.000 0.474 52 G N -1.806 107.071 108.800 0.127 0.000 2.421 52 G HA2 -0.156 3.923 3.960 0.068 0.000 0.188 52 G HA3 -0.156 3.852 3.960 0.079 0.000 0.188 52 G C -0.317 174.631 174.900 0.080 0.000 1.001 52 G CA 0.270 45.423 45.100 0.089 0.000 0.693 52 G HN -0.150 8.235 8.290 0.159 0.000 0.479 53 V N -1.581 118.410 119.914 0.128 0.000 3.431 53 V HA 0.233 4.320 4.120 -0.054 0.000 0.253 53 V C -0.191 175.766 176.094 -0.228 0.000 1.184 53 V CA 0.457 62.753 62.300 -0.007 0.000 1.104 53 V CB 0.283 32.192 31.823 0.143 0.000 0.799 53 V HN -0.312 7.948 8.190 0.212 0.057 0.462 54 W N -2.468 118.880 121.300 0.080 0.000 2.942 54 W HA 0.219 4.911 4.660 0.053 0.000 0.260 54 W C 0.078 176.612 176.519 0.024 0.000 1.101 54 W CA 0.261 57.638 57.345 0.053 0.000 1.436 54 W CB 1.743 31.237 29.460 0.057 0.000 0.883 54 W HN -0.396 7.983 8.180 0.332 0.000 0.646 55 G N -2.259 106.676 108.800 0.225 0.000 2.619 55 G HA2 0.100 4.116 3.960 0.093 0.000 0.146 55 G HA3 0.100 4.134 3.960 0.122 0.000 0.146 55 G C -1.772 173.183 174.900 0.091 0.000 1.192 55 G CA 0.032 45.207 45.100 0.126 0.000 1.063 55 G HN -0.592 7.840 8.290 0.238 0.000 0.538 56 S N -2.079 113.661 115.700 0.066 0.000 2.818 56 S HA 0.011 4.514 4.470 0.055 0.000 0.251 56 S C -0.678 173.947 174.600 0.041 0.000 1.083 56 S CA 0.289 58.519 58.200 0.050 0.000 0.871 56 S CB 1.529 64.749 63.200 0.034 0.000 0.831 56 S HN -0.060 8.285 8.310 0.059 0.000 0.470 57 V N 6.073 126.006 119.914 0.032 0.000 2.628 57 V HA -0.059 4.069 4.120 0.013 0.000 0.282 57 V C -1.928 174.180 176.094 0.023 0.000 0.968 57 V CA -1.295 61.015 62.300 0.017 0.000 1.171 57 V CB 0.309 32.132 31.823 -0.001 0.000 0.899 57 V HN -0.382 7.828 8.190 0.032 0.000 0.462 58 P HA -0.073 4.412 4.420 0.038 -0.042 0.262 58 P C -1.129 176.185 177.300 0.024 0.000 1.455 58 P CA -0.465 62.652 63.100 0.028 0.000 1.217 58 P CB -1.412 30.302 31.700 0.023 0.000 1.625 59 M N 5.416 125.034 119.600 0.029 0.000 2.240 59 M HA -0.093 4.394 4.480 0.012 0.000 0.346 59 M C -1.834 174.486 176.300 0.033 0.000 1.236 59 M CA 0.293 55.610 55.300 0.029 0.000 0.986 59 M CB 0.531 33.163 32.600 0.052 0.000 1.786 59 M HN -0.117 8.196 8.290 0.038 0.000 0.457 60 P HA 0.236 4.670 4.420 0.022 0.000 0.268 60 P C -2.322 174.999 177.300 0.035 0.000 1.205 60 P CA -1.530 61.587 63.100 0.028 0.000 0.771 60 P CB -1.077 30.639 31.700 0.027 0.000 0.858 61 P HA -0.031 4.404 4.420 0.025 0.000 0.271 61 P C -1.105 176.210 177.300 0.025 0.000 1.233 61 P CA -0.253 62.861 63.100 0.023 0.000 0.789 61 P CB 0.688 32.397 31.700 0.015 0.000 0.951 62 Q N -1.294 118.519 119.800 0.021 0.000 2.484 62 Q HA 0.398 4.750 4.340 0.020 0.000 0.285 62 Q C -0.840 175.166 176.000 0.009 0.000 1.097 62 Q CA -1.541 54.274 55.803 0.019 0.000 0.802 62 Q CB 2.761 31.515 28.738 0.027 0.000 1.444 62 Q HN 0.226 8.507 8.270 0.018 0.000 0.429 63 N N 1.857 120.560 118.700 0.005 0.000 3.234 63 N HA 0.143 4.882 4.740 -0.000 0.000 0.272 63 N C -1.181 174.326 175.510 -0.005 0.000 1.254 63 N CA -0.237 52.812 53.050 -0.001 0.000 1.087 63 N CB -0.510 37.976 38.487 -0.002 0.000 1.356 63 N HN 0.324 8.707 8.380 0.006 0.000 0.511 64 V N -3.179 116.732 119.914 -0.005 0.000 2.960 64 V HA 0.376 4.630 4.120 -0.014 -0.143 0.315 64 V C -0.808 175.280 176.094 -0.010 0.000 1.087 64 V CA -2.901 59.393 62.300 -0.010 0.000 0.982 64 V CB 2.478 34.296 31.823 -0.009 0.000 1.039 64 V HN -0.636 7.553 8.190 -0.002 0.000 0.437 65 T N -2.633 111.914 114.554 -0.012 0.000 2.936 65 T HA 0.299 4.644 4.350 -0.009 0.000 0.282 65 T C 0.329 175.023 174.700 -0.009 0.000 1.003 65 T CA -1.841 60.253 62.100 -0.010 0.000 1.005 65 T CB 3.154 72.015 68.868 -0.011 0.000 1.097 65 T HN -0.183 8.242 8.240 -0.015 -0.195 0.532 66 D N 1.007 121.403 120.400 -0.007 0.000 2.160 66 D HA -0.423 4.214 4.640 -0.005 0.000 0.189 66 D C 1.863 178.160 176.300 -0.005 0.000 1.003 66 D CA 4.301 58.298 54.000 -0.005 0.000 0.846 66 D CB -0.422 40.376 40.800 -0.003 0.000 0.949 66 D HN 0.365 8.731 8.370 -0.007 0.000 0.446 67 A N -1.928 120.888 122.820 -0.007 0.000 1.869 67 A HA -0.300 4.017 4.320 -0.005 0.000 0.218 67 A C 2.362 179.939 177.584 -0.012 0.000 1.203 67 A CA 3.046 55.078 52.037 -0.008 0.000 0.638 67 A CB -0.805 18.188 19.000 -0.012 0.000 0.831 67 A HN 0.027 8.173 8.150 -0.007 0.000 0.450 68 E N -1.342 118.847 120.200 -0.017 0.000 2.097 68 E HA -0.428 3.902 4.350 -0.034 0.000 0.196 68 E C 2.364 178.955 176.600 -0.015 0.000 1.000 68 E CA 2.832 59.217 56.400 -0.025 0.000 0.804 68 E CB -0.053 29.631 29.700 -0.027 0.000 0.740 68 E HN -0.724 7.625 8.360 -0.017 0.000 0.454 69 A N -1.009 121.806 122.820 -0.009 0.000 1.940 69 A HA -0.294 4.024 4.320 -0.003 0.000 0.219 69 A C 1.721 179.307 177.584 0.004 0.000 1.176 69 A CA 3.162 55.197 52.037 -0.003 0.000 0.631 69 A CB -0.867 18.130 19.000 -0.005 0.000 0.814 69 A HN 0.512 8.462 8.150 -0.010 0.193 0.446 70 K N -0.849 119.554 120.400 0.005 0.000 2.001 70 K HA -0.401 3.929 4.320 0.017 0.000 0.208 70 K C 1.745 178.359 176.600 0.023 0.000 1.048 70 K CA 3.402 59.697 56.287 0.014 0.000 0.932 70 K CB -0.168 32.339 32.500 0.011 0.000 0.715 70 K HN -0.109 8.020 8.250 0.001 0.122 0.437 71 Q N -0.987 118.823 119.800 0.016 0.000 2.197 71 Q HA -0.254 4.112 4.340 0.044 0.000 0.207 71 Q C 2.615 178.668 176.000 0.090 0.000 0.984 71 Q CA 3.132 58.953 55.803 0.031 0.000 0.869 71 Q CB -0.476 28.248 28.738 -0.022 0.000 0.906 71 Q HN -0.575 7.696 8.270 0.002 0.000 0.426 72 L N -0.780 120.481 121.223 0.062 0.000 2.023 72 L HA -0.325 4.155 4.340 0.235 0.000 0.205 72 L C 1.845 178.735 176.870 0.034 0.000 1.073 72 L CA 2.817 57.716 54.840 0.097 0.000 0.745 72 L CB -0.374 41.702 42.059 0.028 0.000 0.900 72 L HN -0.379 7.743 8.230 0.026 0.124 0.435 73 A N -2.322 120.502 122.820 0.006 0.000 1.968 73 A HA -0.345 3.936 4.320 -0.064 0.000 0.217 73 A C 2.348 179.927 177.584 -0.008 0.000 1.169 73 A CA 3.158 55.181 52.037 -0.023 0.000 0.638 73 A CB -0.729 18.270 19.000 -0.002 0.000 0.812 73 A HN -0.258 7.901 8.150 0.015 0.000 0.446 74 Q N -1.588 118.233 119.800 0.034 0.000 2.137 74 Q HA -0.182 4.176 4.340 0.029 0.000 0.198 74 Q C 2.196 178.241 176.000 0.075 0.000 0.960 74 Q CA 3.364 59.196 55.803 0.048 0.000 0.847 74 Q CB 0.452 29.225 28.738 0.058 0.000 0.915 74 Q HN 0.433 8.607 8.270 0.046 0.124 0.448 75 W N 1.454 122.692 121.300 -0.104 0.000 2.494 75 W HA -0.120 4.486 4.660 -0.090 0.000 0.286 75 W C 1.880 178.300 176.519 -0.165 0.000 1.218 75 W CA 3.476 60.745 57.345 -0.126 0.000 1.313 75 W CB 0.235 29.602 29.460 -0.155 0.000 1.105 75 W HN 0.291 8.488 8.180 0.223 0.117 0.561 76 I N -1.856 118.412 120.570 -0.503 0.000 2.353 76 I HA -0.504 2.912 4.170 -1.256 0.000 0.248 76 I C 1.206 177.109 176.117 -0.358 0.000 1.119 76 I CA 3.598 64.445 61.300 -0.755 0.000 1.417 76 I CB 0.162 37.791 38.000 -0.619 0.000 1.078 76 I HN 0.165 8.150 8.210 -0.183 0.115 0.421 77 L N -3.215 117.898 121.223 -0.183 0.000 2.027 77 L HA -0.303 4.022 4.340 -0.026 0.000 0.206 77 L C 1.277 178.103 176.870 -0.074 0.000 1.074 77 L CA 2.203 57.003 54.840 -0.067 0.000 0.745 77 L CB 0.155 42.208 42.059 -0.010 0.000 0.898 77 L HN -0.405 7.623 8.230 -0.154 0.109 0.433 78 S N -2.750 112.898 115.700 -0.085 0.000 2.419 78 S HA -0.262 4.194 4.470 -0.024 0.000 0.235 78 S C 0.289 174.834 174.600 -0.092 0.000 1.019 78 S CA 2.229 60.395 58.200 -0.056 0.000 0.982 78 S CB 0.431 63.618 63.200 -0.021 0.000 0.789 78 S HN -0.889 7.369 8.310 -0.086 0.000 0.490 79 I N -0.009 120.446 120.570 -0.191 0.000 2.496 79 I HA -0.118 3.973 4.170 -0.132 0.000 0.285 79 I C -1.076 174.983 176.117 -0.096 0.000 1.080 79 I CA 0.931 62.121 61.300 -0.185 0.000 1.404 79 I CB 0.156 37.934 38.000 -0.370 0.000 1.403 79 I HN -0.928 6.974 8.210 -0.277 0.142 0.539 80 K N 0.000 120.369 120.400 -0.052 0.000 2.780 80 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 80 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 80 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 80 K HN 0.000 8.221 8.250 -0.048 0.000 0.543