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 1qgb_1_A DATA FIRST_RESID 17 DATA SEQUENCE SKPGcYDNGK HYQINQQWER TYLGNALVcT cYGGSRGFNc ESKPEAEETc DATA SEQUENCE FDKYTGNTYR VGDTYERPKD SMIWDcTcIG AGRGRIScTI ANR 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 17 S HA 0.000 4.489 4.470 0.032 0.000 0.327 17 S C 0.000 174.620 174.600 0.033 0.000 1.055 17 S CA 0.000 58.217 58.200 0.029 0.000 1.107 17 S CB 0.000 63.214 63.200 0.023 0.000 0.593 18 K N 4.310 124.736 120.400 0.043 0.000 2.592 18 K HA 0.280 4.625 4.320 0.042 0.000 0.259 18 K C -2.446 174.192 176.600 0.063 0.000 0.937 18 K CA -0.962 55.355 56.287 0.050 0.000 0.874 18 K CB 0.710 33.241 32.500 0.052 0.000 1.339 18 K HN -0.013 8.265 8.250 0.047 0.000 0.425 19 P HA 0.176 4.635 4.420 0.065 0.000 0.302 19 P C -1.209 176.126 177.300 0.059 0.000 1.301 19 P CA -0.489 62.646 63.100 0.058 0.000 0.745 19 P CB 0.913 32.639 31.700 0.044 0.000 1.331 20 G N -3.126 105.690 108.800 0.027 0.000 2.408 20 G HA2 -0.195 3.682 3.960 -0.139 0.000 0.682 20 G HA3 -0.195 3.716 3.960 -0.081 0.000 0.682 20 G C -2.108 172.779 174.900 -0.021 0.000 1.303 20 G CA -0.742 44.317 45.100 -0.069 0.000 0.966 20 G HN -0.044 8.270 8.290 0.041 0.000 0.560 21 c N -0.764 117.748 118.600 -0.147 0.000 2.571 21 c HA 0.414 5.087 4.570 0.170 0.000 0.343 21 c C -1.726 172.311 174.090 -0.089 0.000 1.082 21 c CA -0.490 55.836 56.329 -0.005 0.000 1.339 21 c CB 0.595 43.113 42.510 0.014 0.000 1.893 21 c HN -0.056 7.930 8.230 -0.408 0.000 0.445 22 Y N 4.172 124.496 120.300 0.040 0.000 2.367 22 Y HA 0.644 5.371 4.550 -0.053 -0.209 0.342 22 Y C -0.304 175.593 175.900 -0.006 0.000 0.979 22 Y CA -0.921 57.189 58.100 0.018 0.000 1.161 22 Y CB 0.852 39.363 38.460 0.086 0.000 1.155 22 Y HN 0.328 8.792 8.280 0.307 0.000 0.503 23 D N 4.161 124.678 120.400 0.194 0.000 2.753 23 D HA 0.158 4.865 4.640 0.112 0.000 0.224 23 D C -1.190 175.191 176.300 0.135 0.000 1.213 23 D CA -0.375 53.657 54.000 0.053 0.000 0.833 23 D CB 3.944 44.467 40.800 -0.461 0.000 1.607 23 D HN 0.296 8.794 8.370 0.213 0.000 0.463 24 N N 2.281 121.050 118.700 0.116 0.000 2.696 24 N HA -0.326 4.470 4.740 0.093 0.000 0.249 24 N C -0.768 174.785 175.510 0.072 0.000 1.090 24 N CA 1.071 54.188 53.050 0.113 0.000 0.716 24 N CB -0.857 37.733 38.487 0.173 0.000 1.020 24 N HN 0.588 9.036 8.380 0.113 0.000 0.548 25 G N -6.785 102.049 108.800 0.056 0.000 2.153 25 G HA2 -0.465 3.471 3.960 -0.039 0.000 0.252 25 G HA3 -0.465 3.498 3.960 0.005 0.000 0.252 25 G C -1.228 173.723 174.900 0.086 0.000 0.994 25 G CA 0.089 45.208 45.100 0.031 0.000 0.698 25 G HN 0.067 8.363 8.290 0.064 0.033 0.521 26 K N -0.732 119.666 120.400 -0.004 0.000 2.281 26 K HA 0.289 4.482 4.320 -0.211 0.000 0.242 26 K C -1.374 174.852 176.600 -0.624 0.000 0.971 26 K CA -1.984 54.067 56.287 -0.393 0.000 0.834 26 K CB 3.334 35.324 32.500 -0.850 0.000 1.181 26 K HN 0.030 8.104 8.250 0.038 0.198 0.435 27 H N 3.381 121.935 119.070 -0.859 0.000 2.572 27 H HA 0.317 4.245 4.556 -1.047 0.000 0.248 27 H C -0.683 174.230 175.328 -0.692 0.000 1.397 27 H CA -1.305 54.204 56.048 -0.897 0.000 1.319 27 H CB -0.553 28.746 29.762 -0.771 0.000 1.452 27 H HN 0.334 8.301 8.280 -0.521 0.000 0.535 28 Y N 3.386 123.333 120.300 -0.588 0.000 2.289 28 Y HA 0.069 4.470 4.550 -0.315 -0.040 0.332 28 Y C -1.318 174.304 175.900 -0.463 0.000 1.324 28 Y CA -0.425 57.401 58.100 -0.456 0.000 1.478 28 Y CB 1.424 39.593 38.460 -0.486 0.000 1.378 28 Y HN -0.159 7.633 8.280 -0.813 0.000 0.558 29 Q N -1.397 118.356 119.800 -0.078 0.000 2.274 29 Q HA 0.339 4.571 4.340 -0.180 0.000 0.260 29 Q C -0.752 175.248 176.000 -0.001 0.000 0.974 29 Q CA -1.363 54.386 55.803 -0.090 0.000 0.876 29 Q CB 3.090 31.794 28.738 -0.056 0.000 1.297 29 Q HN 0.521 9.261 8.270 0.030 -0.452 0.446 30 I N 1.531 122.103 120.570 0.003 0.000 3.160 30 I HA -0.584 3.649 4.170 0.106 0.000 0.311 30 I C 0.695 176.835 176.117 0.039 0.000 1.218 30 I CA 2.263 63.595 61.300 0.055 0.000 1.440 30 I CB 0.041 38.069 38.000 0.048 0.000 1.310 30 I HN 0.314 8.506 8.210 -0.030 0.000 0.575 31 N N -2.871 115.842 118.700 0.021 0.000 2.828 31 N HA -0.492 4.287 4.740 -0.156 -0.132 0.248 31 N C -1.545 173.951 175.510 -0.023 0.000 1.044 31 N CA 1.490 54.506 53.050 -0.056 0.000 0.851 31 N CB -0.994 37.465 38.487 -0.046 0.000 1.136 31 N HN 0.223 8.527 8.380 0.046 0.103 0.572 32 Q N -0.967 118.878 119.800 0.075 0.000 2.235 32 Q HA 0.182 4.557 4.340 0.058 0.000 0.256 32 Q C -1.790 174.318 176.000 0.179 0.000 0.951 32 Q CA -0.805 55.073 55.803 0.126 0.000 0.890 32 Q CB 2.663 31.503 28.738 0.170 0.000 1.279 32 Q HN -0.630 7.651 8.270 0.127 0.065 0.444 33 Q N 3.808 123.654 119.800 0.078 0.000 2.342 33 Q HA 0.882 5.168 4.340 -0.402 -0.187 0.267 33 Q C -0.774 175.238 176.000 0.020 0.000 1.038 33 Q CA -1.084 54.649 55.803 -0.116 0.000 0.832 33 Q CB 3.363 31.996 28.738 -0.175 0.000 1.323 33 Q HN 0.243 8.553 8.270 0.067 0.000 0.448 34 W N 1.418 122.514 121.300 -0.339 0.000 3.075 34 W HA 0.405 4.940 4.660 -0.209 0.000 0.334 34 W C -2.439 173.949 176.519 -0.218 0.000 1.243 34 W CA -1.925 55.218 57.345 -0.338 0.000 1.170 34 W CB 1.862 30.884 29.460 -0.730 0.000 1.452 34 W HN 0.777 8.362 8.180 -0.992 0.000 0.572 35 E N 1.573 121.799 120.200 0.043 0.000 2.174 35 E HA 0.052 4.328 4.350 -0.123 0.000 0.282 35 E C -1.494 175.152 176.600 0.077 0.000 0.992 35 E CA -0.786 55.606 56.400 -0.012 0.000 0.803 35 E CB 1.851 31.562 29.700 0.019 0.000 1.090 35 E HN 0.151 8.607 8.360 0.160 0.000 0.396 36 R N 4.602 125.110 120.500 0.014 0.000 3.212 36 R HA 0.309 4.718 4.340 0.116 0.000 0.240 36 R C -2.240 174.090 176.300 0.050 0.000 1.470 36 R CA -1.196 54.946 56.100 0.071 0.000 1.041 36 R CB 3.934 34.283 30.300 0.082 0.000 1.494 36 R HN 0.692 8.805 8.270 -0.066 0.118 0.502 37 T N -0.998 113.595 114.554 0.065 0.000 3.032 37 T HA 0.445 5.112 4.350 0.089 -0.263 0.312 37 T C -1.307 173.463 174.700 0.117 0.000 1.078 37 T CA -1.324 60.828 62.100 0.086 0.000 1.028 37 T CB 1.701 70.616 68.868 0.079 0.000 1.091 37 T HN -0.035 8.245 8.240 0.066 0.000 0.457 38 Y N 9.268 129.589 120.300 0.035 0.000 2.691 38 Y HA 0.063 4.645 4.550 0.054 0.000 0.338 38 Y C -0.025 175.896 175.900 0.035 0.000 1.148 38 Y CA -0.720 57.404 58.100 0.040 0.000 1.430 38 Y CB -1.011 37.468 38.460 0.032 0.000 1.303 38 Y HN 0.358 8.782 8.280 0.239 0.000 0.499 39 L N 5.788 127.181 121.223 0.285 0.000 2.700 39 L HA -0.356 4.078 4.340 0.156 0.000 0.417 39 L C -0.390 176.554 176.870 0.123 0.000 0.711 39 L CA 1.415 56.376 54.840 0.202 0.000 3.266 39 L CB -0.116 42.080 42.059 0.228 0.000 0.570 39 L HN 0.008 8.336 8.230 0.164 0.000 0.784 40 G N -3.560 105.311 108.800 0.118 0.000 4.990 40 G HA2 -0.064 3.939 3.960 0.071 0.000 0.221 40 G HA3 -0.064 3.934 3.960 0.063 0.000 0.221 40 G C -1.628 173.311 174.900 0.066 0.000 0.986 40 G CA 0.068 45.214 45.100 0.077 0.000 1.002 40 G HN -0.452 7.823 8.290 0.152 0.107 0.531 41 N N -1.596 117.153 118.700 0.083 0.000 2.331 41 N HA 0.141 4.908 4.740 0.045 0.000 0.280 41 N C -1.738 173.813 175.510 0.069 0.000 1.155 41 N CA -0.988 52.099 53.050 0.061 0.000 0.822 41 N CB 3.532 42.046 38.487 0.045 0.000 1.619 41 N HN -0.727 7.723 8.380 0.116 0.000 0.476 42 A N 0.628 123.475 122.820 0.044 0.000 2.624 42 A HA -0.150 4.190 4.320 0.034 0.000 0.231 42 A C -1.529 176.083 177.584 0.046 0.000 1.034 42 A CA 1.596 53.654 52.037 0.035 0.000 0.754 42 A CB 0.324 19.333 19.000 0.016 0.000 0.953 42 A HN 0.532 8.702 8.150 0.033 0.000 0.509 43 L N 2.823 124.063 121.223 0.028 0.000 2.811 43 L HA 0.199 4.620 4.340 0.027 -0.064 0.251 43 L C -1.859 174.974 176.870 -0.062 0.000 0.971 43 L CA 0.762 55.616 54.840 0.023 0.000 0.990 43 L CB 2.796 44.911 42.059 0.092 0.000 1.320 43 L HN -0.039 8.199 8.230 0.014 0.000 0.473 44 V N 4.895 124.744 119.914 -0.109 0.000 3.003 44 V HA 0.153 4.233 4.120 -0.264 -0.118 0.305 44 V C -1.677 174.185 176.094 -0.387 0.000 1.078 44 V CA 0.628 62.785 62.300 -0.239 0.000 1.083 44 V CB 1.878 33.585 31.823 -0.194 0.000 1.039 44 V HN 1.104 9.182 8.190 -0.071 0.069 0.481 45 c N 3.303 121.430 118.600 -0.788 0.000 2.783 45 c HA 0.354 4.596 4.570 -0.546 0.000 0.312 45 c C -1.786 171.493 174.090 -1.350 0.000 1.182 45 c CA -0.443 55.232 56.329 -1.090 0.000 1.432 45 c CB 3.791 45.334 42.510 -1.611 0.000 1.933 45 c HN 0.951 8.652 8.230 -0.882 0.000 0.473 46 T N 6.994 121.113 114.554 -0.725 0.000 2.840 46 T HA 0.402 4.522 4.350 -0.638 -0.152 0.287 46 T C -1.533 173.145 174.700 -0.036 0.000 0.991 46 T CA -0.079 61.744 62.100 -0.460 0.000 0.964 46 T CB 1.928 70.635 68.868 -0.269 0.000 0.954 46 T HN 0.104 8.144 8.240 -0.333 0.000 0.438 47 c N 6.950 125.621 118.600 0.119 0.000 2.527 47 c HA -0.041 4.970 4.570 0.736 0.000 0.396 47 c C -0.738 173.436 174.090 0.141 0.000 1.289 47 c CA 0.105 56.703 56.329 0.447 0.000 2.047 47 c CB 0.448 43.264 42.510 0.509 0.000 2.568 47 c HN 0.755 9.042 8.230 0.095 0.000 0.573 48 Y N 3.409 123.815 120.300 0.176 0.000 2.500 48 Y HA 0.177 4.775 4.550 0.080 0.000 0.246 48 Y C -0.713 175.237 175.900 0.084 0.000 1.146 48 Y CA -1.593 56.566 58.100 0.098 0.000 1.230 48 Y CB 1.250 39.751 38.460 0.068 0.000 1.214 48 Y HN 0.742 9.297 8.280 0.631 0.105 0.526 49 G N -2.889 106.057 108.800 0.243 0.000 2.346 49 G HA2 -0.210 3.823 3.960 0.122 0.000 0.294 49 G HA3 -0.210 3.831 3.960 0.135 0.000 0.294 49 G C -1.684 173.303 174.900 0.145 0.000 1.294 49 G CA -0.553 44.640 45.100 0.155 0.000 0.962 49 G HN -0.964 7.503 8.290 0.296 0.000 0.508 50 G N -4.624 104.236 108.800 0.100 0.000 2.777 50 G HA2 0.030 4.053 3.960 0.106 0.000 0.211 50 G HA3 0.030 4.034 3.960 0.074 0.000 0.211 50 G C 0.198 175.137 174.900 0.065 0.000 1.149 50 G CA 0.998 46.151 45.100 0.087 0.000 0.785 50 G HN 0.224 8.565 8.290 0.085 0.000 0.536 51 S N -0.957 114.779 115.700 0.060 0.000 2.566 51 S HA 0.051 4.536 4.470 0.025 0.000 0.234 51 S C 1.142 175.755 174.600 0.020 0.000 1.075 51 S CA 0.214 58.435 58.200 0.034 0.000 0.926 51 S CB 0.474 63.693 63.200 0.031 0.000 0.811 51 S HN -0.223 8.080 8.310 0.074 0.051 0.518 52 R N -0.076 120.451 120.500 0.046 0.000 2.148 52 R HA -0.079 4.244 4.340 -0.027 0.000 0.223 52 R C 0.569 176.856 176.300 -0.023 0.000 1.088 52 R CA 0.088 56.197 56.100 0.015 0.000 0.985 52 R CB 0.255 30.607 30.300 0.085 0.000 0.880 52 R HN 0.156 8.472 8.270 0.077 0.000 0.451 53 G N -1.155 107.679 108.800 0.057 0.000 2.593 53 G HA2 -0.358 3.715 3.960 0.078 0.000 0.237 53 G HA3 -0.358 3.510 3.960 -0.153 0.000 0.237 53 G C -2.378 172.639 174.900 0.195 0.000 1.312 53 G CA -0.292 44.818 45.100 0.016 0.000 0.896 53 G HN -0.663 7.667 8.290 0.106 0.022 0.574 54 F N -3.176 116.883 119.950 0.182 0.000 2.588 54 F HA 0.872 5.808 4.527 0.468 -0.129 0.314 54 F C -1.800 174.033 175.800 0.055 0.000 1.069 54 F CA -2.729 55.418 58.000 0.246 0.000 0.931 54 F CB 2.733 41.937 39.000 0.341 0.000 1.260 54 F HN -0.195 7.715 8.300 -0.650 0.000 0.465 55 N N 2.153 121.039 118.700 0.310 0.000 2.569 55 N HA 0.248 5.044 4.740 0.095 0.000 0.254 55 N C -0.847 174.751 175.510 0.146 0.000 1.004 55 N CA -1.019 52.112 53.050 0.135 0.000 0.904 55 N CB 0.788 39.254 38.487 -0.034 0.000 1.165 55 N HN -0.131 8.533 8.380 0.474 0.000 0.513 56 c N 3.852 122.552 118.600 0.167 0.000 2.705 56 c HA 0.286 4.974 4.570 -0.099 -0.178 0.382 56 c C -0.329 173.786 174.090 0.041 0.000 1.322 56 c CA 0.253 56.603 56.329 0.035 0.000 2.290 56 c CB 0.740 43.283 42.510 0.054 0.000 2.650 56 c HN 0.678 9.060 8.230 0.253 0.000 0.695 57 E N 0.462 120.665 120.200 0.005 0.000 2.400 57 E HA 0.110 4.504 4.350 0.072 0.000 0.285 57 E C -1.990 174.618 176.600 0.014 0.000 1.005 57 E CA -1.416 55.001 56.400 0.028 0.000 0.816 57 E CB 2.715 32.418 29.700 0.005 0.000 1.220 57 E HN 0.998 9.224 8.360 -0.048 0.106 0.426 58 S N 1.373 117.093 115.700 0.033 0.000 2.572 58 S HA -0.048 4.595 4.470 0.027 -0.156 0.279 58 S C 0.174 174.772 174.600 -0.004 0.000 1.341 58 S CA -0.222 57.989 58.200 0.020 0.000 1.043 58 S CB 0.639 63.850 63.200 0.018 0.000 0.887 58 S HN 0.294 8.631 8.310 0.044 0.000 0.516 59 K N 4.399 124.794 120.400 -0.009 0.000 2.323 59 K HA -0.112 4.193 4.320 -0.026 0.000 0.262 59 K C -1.576 175.014 176.600 -0.016 0.000 1.238 59 K CA -0.294 55.983 56.287 -0.017 0.000 1.249 59 K CB -1.043 31.449 32.500 -0.013 0.000 0.805 59 K HN 0.304 8.553 8.250 -0.003 0.000 0.489 60 P HA -0.066 4.347 4.420 -0.012 0.000 0.266 60 P C -1.196 176.095 177.300 -0.015 0.000 1.186 60 P CA 0.607 63.698 63.100 -0.015 0.000 0.767 60 P CB 0.720 32.409 31.700 -0.018 0.000 0.820 61 E N 2.718 122.910 120.200 -0.014 0.000 3.844 61 E HA -0.033 4.308 4.350 -0.016 0.000 0.260 61 E C -1.225 175.367 176.600 -0.014 0.000 1.163 61 E CA 0.051 56.441 56.400 -0.016 0.000 1.261 61 E CB 0.001 29.690 29.700 -0.019 0.000 1.261 61 E HN 0.187 8.540 8.360 -0.011 0.000 0.399 62 A N 0.227 123.041 122.820 -0.011 0.000 1.442 62 A HA -0.219 4.098 4.320 -0.005 0.000 0.185 62 A C -1.848 175.733 177.584 -0.005 0.000 1.221 62 A CA 0.575 52.607 52.037 -0.008 0.000 0.594 62 A CB 0.009 19.003 19.000 -0.010 0.000 1.144 62 A HN -0.049 8.094 8.150 -0.011 0.000 0.160 63 E N 1.165 121.365 120.200 0.000 0.000 2.092 63 E HA 0.074 4.427 4.350 0.004 0.000 0.271 63 E C -0.799 175.807 176.600 0.011 0.000 0.919 63 E CA -0.127 56.276 56.400 0.005 0.000 0.760 63 E CB 0.867 30.571 29.700 0.005 0.000 1.106 63 E HN 0.174 8.534 8.360 0.000 0.000 0.408 64 E N 4.201 124.410 120.200 0.015 0.000 2.268 64 E HA 0.033 4.400 4.350 0.028 0.000 0.204 64 E C -2.154 174.460 176.600 0.025 0.000 1.164 64 E CA 0.450 56.863 56.400 0.022 0.000 0.474 64 E CB 0.547 30.257 29.700 0.017 0.000 0.868 64 E HN 0.443 8.811 8.360 0.014 0.000 0.444 65 T N -4.424 110.150 114.554 0.033 0.000 3.013 65 T HA 0.355 4.878 4.350 0.042 -0.148 0.359 65 T C -1.454 173.275 174.700 0.048 0.000 1.845 65 T CA -0.160 61.962 62.100 0.035 0.000 1.075 65 T CB 1.647 70.525 68.868 0.017 0.000 1.727 65 T HN -0.548 7.714 8.240 0.037 0.000 0.503 66 c N 0.408 119.040 118.600 0.053 0.000 3.704 66 c HA 0.497 5.120 4.570 0.089 0.000 0.338 66 c C -0.889 173.268 174.090 0.111 0.000 3.585 66 c CA -1.395 54.982 56.329 0.080 0.000 1.633 66 c CB 2.791 45.372 42.510 0.118 0.000 4.025 66 c HN 0.210 8.458 8.230 0.030 0.000 0.531 67 F N 0.080 119.956 119.950 -0.124 0.000 2.370 67 F HA 0.227 4.775 4.527 -0.224 -0.156 0.356 67 F C -1.601 174.094 175.800 -0.174 0.000 0.820 67 F CA 0.555 58.456 58.000 -0.164 0.000 1.018 67 F CB 2.734 41.681 39.000 -0.088 0.000 1.050 67 F HN 0.383 8.743 8.300 0.101 0.000 0.646 68 D N -1.710 118.630 120.400 -0.100 0.000 3.293 68 D HA -0.340 4.275 4.640 -0.042 0.000 0.252 68 D C -0.453 175.748 176.300 -0.165 0.000 1.073 68 D CA 0.431 54.355 54.000 -0.126 0.000 0.957 68 D CB -0.842 39.887 40.800 -0.118 0.000 0.987 68 D HN -0.162 8.254 8.370 0.077 0.000 0.422 69 K N -3.550 116.866 120.400 0.026 0.000 2.242 69 K HA -0.391 4.035 4.320 0.177 0.000 0.206 69 K C 0.482 177.194 176.600 0.187 0.000 1.045 69 K CA 2.138 58.514 56.287 0.147 0.000 0.930 69 K CB -0.457 32.172 32.500 0.214 0.000 0.726 69 K HN 0.421 8.715 8.250 0.074 0.000 0.462 70 Y N -1.772 118.517 120.300 -0.019 0.000 2.081 70 Y HA -0.223 4.323 4.550 -0.006 0.000 0.280 70 Y C 1.487 177.356 175.900 -0.052 0.000 1.163 70 Y CA 1.425 59.516 58.100 -0.015 0.000 1.135 70 Y CB -0.345 38.127 38.460 0.019 0.000 0.970 70 Y HN -0.093 8.264 8.280 0.194 0.040 0.498 71 T N -4.308 110.290 114.554 0.073 0.000 3.019 71 T HA 0.083 4.421 4.350 -0.019 0.000 0.247 71 T C -0.025 174.538 174.700 -0.229 0.000 0.992 71 T CA 0.549 62.622 62.100 -0.045 0.000 1.036 71 T CB 2.428 71.292 68.868 -0.008 0.000 1.063 71 T HN -0.324 7.956 8.240 0.066 0.000 0.476 72 G N 1.765 110.281 108.800 -0.473 0.000 2.392 72 G HA2 -0.327 2.629 3.960 -1.928 0.000 0.215 72 G HA3 -0.327 3.100 3.960 -0.888 0.000 0.215 72 G C -1.421 172.989 174.900 -0.816 0.000 1.097 72 G CA -0.082 44.379 45.100 -1.066 0.000 0.840 72 G HN 0.125 8.115 8.290 -0.369 0.078 0.492 73 N N -0.934 117.345 118.700 -0.702 0.000 2.566 73 N HA 0.302 4.770 4.740 -0.453 0.000 0.299 73 N C -1.708 173.297 175.510 -0.842 0.000 1.277 73 N CA -0.652 51.986 53.050 -0.686 0.000 0.965 73 N CB 2.492 40.561 38.487 -0.696 0.000 1.142 73 N HN -0.183 7.804 8.380 -0.654 0.000 0.596 74 T N 0.385 114.428 114.554 -0.851 0.000 2.815 74 T HA 0.235 4.318 4.350 -0.445 0.000 0.289 74 T C -1.428 172.930 174.700 -0.569 0.000 1.000 74 T CA -0.554 61.210 62.100 -0.559 0.000 0.958 74 T CB 0.696 69.437 68.868 -0.212 0.000 0.944 74 T HN -0.004 7.795 8.240 -0.734 0.000 0.442 75 Y N 3.679 123.899 120.300 -0.134 0.000 2.492 75 Y HA 0.151 4.611 4.550 -0.151 0.000 0.346 75 Y C -1.282 174.579 175.900 -0.065 0.000 0.997 75 Y CA -1.812 56.189 58.100 -0.165 0.000 1.025 75 Y CB 2.759 40.990 38.460 -0.382 0.000 1.263 75 Y HN 0.262 8.360 8.280 -0.303 0.000 0.454 76 R N 1.848 122.427 120.500 0.131 0.000 2.583 76 R HA 0.018 4.399 4.340 0.068 0.000 0.268 76 R C 0.905 177.266 176.300 0.101 0.000 1.101 76 R CA -0.345 55.807 56.100 0.087 0.000 1.180 76 R CB 1.697 32.034 30.300 0.062 0.000 1.128 76 R HN 0.284 8.635 8.270 0.136 0.000 0.568 77 V N 0.595 120.554 119.914 0.076 0.000 3.129 77 V HA 0.012 4.393 4.120 0.096 -0.203 0.259 77 V C -0.103 176.029 176.094 0.063 0.000 1.116 77 V CA 1.310 63.654 62.300 0.073 0.000 1.127 77 V CB 0.485 32.339 31.823 0.051 0.000 0.742 77 V HN 0.408 8.634 8.190 0.059 0.000 0.474 78 G N -0.654 108.179 108.800 0.054 0.000 3.949 78 G HA2 0.060 4.043 3.960 0.039 0.000 0.295 78 G HA3 0.060 4.041 3.960 0.035 0.000 0.295 78 G C -1.686 173.242 174.900 0.047 0.000 1.286 78 G CA -0.313 44.813 45.100 0.043 0.000 1.171 78 G HN -0.279 8.003 8.290 0.054 0.040 0.586 79 D N -0.634 119.806 120.400 0.066 0.000 2.878 79 D HA 0.071 4.740 4.640 0.048 0.000 0.211 79 D C -1.735 174.631 176.300 0.111 0.000 1.271 79 D CA 0.132 54.173 54.000 0.068 0.000 0.845 79 D CB 3.232 44.067 40.800 0.058 0.000 1.679 79 D HN -0.453 7.881 8.370 0.081 0.085 0.536 80 T N -0.179 114.423 114.554 0.080 0.000 2.902 80 T HA 0.074 4.477 4.350 0.088 0.000 0.280 80 T C -1.041 173.733 174.700 0.123 0.000 0.992 80 T CA -0.723 61.418 62.100 0.069 0.000 1.015 80 T CB 1.331 70.191 68.868 -0.014 0.000 1.044 80 T HN 0.155 8.425 8.240 0.049 0.000 0.520 81 Y N -1.112 119.112 120.300 -0.126 0.000 2.275 81 Y HA 0.313 4.779 4.550 -0.140 0.000 0.319 81 Y C -1.748 174.083 175.900 -0.114 0.000 1.204 81 Y CA -1.736 56.259 58.100 -0.175 0.000 1.136 81 Y CB 0.710 38.945 38.460 -0.376 0.000 1.228 81 Y HN -0.270 7.816 8.280 -0.322 0.000 0.413 82 E N 4.974 125.122 120.200 -0.087 0.000 2.442 82 E HA -0.199 4.079 4.350 -0.120 0.000 0.260 82 E C 0.056 176.639 176.600 -0.028 0.000 1.148 82 E CA 1.456 57.812 56.400 -0.074 0.000 0.976 82 E CB 0.555 30.250 29.700 -0.009 0.000 0.967 82 E HN 0.058 8.404 8.360 -0.024 0.000 0.454 83 R N 0.883 121.391 120.500 0.014 0.000 2.713 83 R HA 0.325 4.728 4.340 0.106 0.000 0.282 83 R C -2.427 173.954 176.300 0.134 0.000 1.472 83 R CA -2.478 53.671 56.100 0.082 0.000 1.060 83 R CB 1.542 31.880 30.300 0.064 0.000 1.237 83 R HN -0.174 8.116 8.270 0.034 0.000 0.484 84 P HA -0.007 4.514 4.420 0.167 0.000 0.269 84 P C -1.176 176.202 177.300 0.130 0.000 1.252 84 P CA -0.191 62.988 63.100 0.133 0.000 0.780 84 P CB 0.196 31.948 31.700 0.087 0.000 0.829 85 K N 5.221 125.725 120.400 0.173 0.000 2.637 85 K HA 0.170 4.532 4.320 0.069 0.000 0.248 85 K C -1.392 175.300 176.600 0.154 0.000 0.971 85 K CA -0.138 56.216 56.287 0.110 0.000 0.858 85 K CB 2.009 34.531 32.500 0.037 0.000 1.170 85 K HN 0.019 8.431 8.250 0.270 0.000 0.443 86 D N 2.094 122.554 120.400 0.100 0.000 3.770 86 D HA -0.244 4.435 4.640 0.064 0.000 0.254 86 D C -0.673 175.694 176.300 0.111 0.000 1.816 86 D CA 1.048 55.110 54.000 0.103 0.000 1.170 86 D CB -0.110 40.771 40.800 0.135 0.000 0.816 86 D HN 0.366 8.776 8.370 0.066 0.000 1.013 87 S N 1.146 116.907 115.700 0.102 0.000 2.710 87 S HA 0.015 4.516 4.470 0.052 0.000 0.224 87 S C -0.560 174.075 174.600 0.059 0.000 0.948 87 S CA 0.191 58.430 58.200 0.066 0.000 0.949 87 S CB 0.248 63.474 63.200 0.042 0.000 0.778 87 S HN 0.131 8.504 8.310 0.105 0.000 0.498 88 M N 1.817 121.496 119.600 0.132 0.000 2.263 88 M HA 0.185 4.596 4.480 -0.115 0.000 0.295 88 M C -1.922 174.378 176.300 0.001 0.000 1.028 88 M CA -0.409 54.897 55.300 0.010 0.000 0.921 88 M CB 3.072 35.702 32.600 0.050 0.000 1.601 88 M HN -0.893 7.421 8.290 0.221 0.109 0.440 89 I N 5.059 125.479 120.570 -0.249 0.000 2.396 89 I HA 0.066 4.326 4.170 0.150 0.000 0.292 89 I C -1.217 174.669 176.117 -0.385 0.000 0.999 89 I CA 0.056 61.284 61.300 -0.121 0.000 1.310 89 I CB 0.880 38.831 38.000 -0.081 0.000 1.404 89 I HN 0.170 8.206 8.210 -0.291 0.000 0.496 90 W N 3.975 125.258 121.300 -0.028 0.000 3.033 90 W HA 0.282 5.021 4.660 -0.039 -0.103 0.336 90 W C -1.779 174.695 176.519 -0.075 0.000 1.173 90 W CA -1.568 55.751 57.345 -0.044 0.000 1.185 90 W CB 3.196 32.634 29.460 -0.036 0.000 1.425 90 W HN 0.242 8.656 8.180 0.389 0.000 0.536 91 D N 2.119 122.596 120.400 0.128 0.000 2.499 91 D HA 0.393 5.013 4.640 -0.033 0.000 0.225 91 D C -0.165 176.092 176.300 -0.072 0.000 1.124 91 D CA -0.985 53.013 54.000 -0.003 0.000 0.938 91 D CB 0.568 41.356 40.800 -0.020 0.000 1.014 91 D HN 0.213 8.571 8.370 0.152 0.103 0.517 92 c N 3.830 122.313 118.600 -0.195 0.000 2.662 92 c HA 0.096 4.690 4.570 -0.197 -0.141 0.420 92 c C -0.131 173.703 174.090 -0.427 0.000 1.314 92 c CA -0.164 55.961 56.329 -0.341 0.000 1.963 92 c CB -0.212 41.972 42.510 -0.542 0.000 2.686 92 c HN 0.178 8.293 8.230 -0.191 0.000 0.609 93 T N 4.724 119.127 114.554 -0.251 0.000 2.809 93 T HA 0.219 4.481 4.350 -0.147 0.000 0.284 93 T C -0.534 174.155 174.700 -0.019 0.000 0.992 93 T CA -0.531 61.492 62.100 -0.129 0.000 0.957 93 T CB 2.364 71.199 68.868 -0.054 0.000 0.942 93 T HN 0.210 8.240 8.240 -0.186 0.098 0.439 94 c N 9.289 127.970 118.600 0.135 0.000 3.575 94 c HA -0.130 4.591 4.570 0.252 0.000 0.508 94 c C 0.542 174.697 174.090 0.109 0.000 1.031 94 c CA 0.955 57.419 56.329 0.225 0.000 1.060 94 c CB -3.063 39.637 42.510 0.317 0.000 1.421 94 c HN 1.098 9.429 8.230 0.168 0.000 0.612 95 I N 5.140 125.746 120.570 0.060 0.000 3.525 95 I HA 0.042 4.233 4.170 0.036 0.000 0.311 95 I C 0.876 177.012 176.117 0.031 0.000 1.329 95 I CA -0.576 60.745 61.300 0.034 0.000 1.382 95 I CB -2.622 35.385 38.000 0.011 0.000 1.328 95 I HN 0.670 8.859 8.210 0.045 0.048 0.493 96 G N 1.757 110.586 108.800 0.048 0.000 2.771 96 G HA2 -0.354 3.759 3.960 0.033 0.000 0.214 96 G HA3 -0.354 3.633 3.960 0.045 0.000 0.214 96 G C -0.420 174.491 174.900 0.018 0.000 1.331 96 G CA 1.933 47.055 45.100 0.037 0.000 0.812 96 G HN -0.383 7.851 8.290 0.069 0.097 0.628 97 A N 0.799 123.630 122.820 0.019 0.000 3.386 97 A HA -0.423 4.031 4.320 0.011 -0.128 0.340 97 A C 2.163 179.749 177.584 0.002 0.000 1.797 97 A CA 2.066 54.108 52.037 0.009 0.000 0.939 97 A CB -2.182 16.822 19.000 0.006 0.000 1.453 97 A HN -0.040 8.126 8.150 0.026 0.000 0.623 98 G N -1.815 106.982 108.800 -0.005 0.000 2.421 98 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.217 98 G HA3 -0.218 3.730 3.960 -0.020 0.000 0.217 98 G C -0.052 174.841 174.900 -0.012 0.000 1.143 98 G CA 0.760 45.853 45.100 -0.012 0.000 0.784 98 G HN 0.171 8.457 8.290 -0.007 0.000 0.541 99 R N -1.549 118.947 120.500 -0.007 0.000 4.561 99 R HA 0.033 4.367 4.340 -0.009 0.000 0.041 99 R C -1.647 174.659 176.300 0.009 0.000 0.784 99 R CA 0.593 56.690 56.100 -0.005 0.000 2.141 99 R CB 0.687 30.979 30.300 -0.013 0.000 1.281 99 R HN -0.460 7.690 8.270 -0.003 0.118 0.448 100 G N -0.813 107.993 108.800 0.009 0.000 2.532 100 G HA2 0.143 4.125 3.960 0.036 0.000 0.300 100 G HA3 0.143 4.121 3.960 0.030 0.000 0.300 100 G C -1.194 173.710 174.900 0.006 0.000 1.911 100 G CA 0.473 45.586 45.100 0.022 0.000 0.948 100 G HN -0.023 8.266 8.290 -0.001 0.000 0.453 101 R N 3.410 123.913 120.500 0.005 0.000 3.039 101 R HA 0.174 4.504 4.340 -0.017 0.000 0.336 101 R C -0.718 175.574 176.300 -0.014 0.000 1.258 101 R CA -1.439 54.655 56.100 -0.010 0.000 1.125 101 R CB 0.539 30.831 30.300 -0.012 0.000 1.427 101 R HN -0.254 7.923 8.270 0.015 0.102 0.588 102 I N 0.698 121.258 120.570 -0.015 0.000 2.996 102 I HA -0.295 4.149 4.170 -0.016 -0.283 0.285 102 I C 0.080 176.152 176.117 -0.075 0.000 1.173 102 I CA 0.851 62.128 61.300 -0.039 0.000 1.396 102 I CB -0.818 37.149 38.000 -0.054 0.000 1.470 102 I HN -0.071 8.058 8.210 -0.008 0.077 0.586 103 S N 6.466 122.129 115.700 -0.061 0.000 2.465 103 S HA 0.141 4.580 4.470 -0.051 0.000 0.279 103 S C -0.886 173.678 174.600 -0.059 0.000 1.201 103 S CA -0.430 57.740 58.200 -0.050 0.000 1.053 103 S CB 0.831 64.017 63.200 -0.023 0.000 0.953 103 S HN -0.309 7.973 8.310 -0.047 0.000 0.488 104 c N 8.551 127.122 118.600 -0.048 0.000 2.294 104 c HA 0.242 4.964 4.570 0.005 -0.149 0.319 104 c C -0.909 173.304 174.090 0.205 0.000 1.164 104 c CA -1.310 55.024 56.329 0.008 0.000 1.497 104 c CB -0.854 41.591 42.510 -0.109 0.000 2.061 104 c HN 0.721 8.914 8.230 -0.062 0.000 0.438 105 T N 4.636 119.338 114.554 0.246 0.000 2.855 105 T HA 0.262 4.908 4.350 0.493 0.000 0.281 105 T C -0.592 174.252 174.700 0.241 0.000 1.007 105 T CA -1.459 60.831 62.100 0.316 0.000 1.009 105 T CB 2.173 71.120 68.868 0.132 0.000 0.983 105 T HN -0.172 8.152 8.240 0.139 0.000 0.455 106 I N 5.670 126.262 120.570 0.037 0.000 3.055 106 I HA -0.300 3.652 4.170 -0.706 -0.206 0.308 106 I C 0.358 176.364 176.117 -0.185 0.000 1.224 106 I CA 1.844 62.906 61.300 -0.397 0.000 1.443 106 I CB 0.140 37.811 38.000 -0.548 0.000 1.318 106 I HN 0.438 8.725 8.210 0.128 0.000 0.577 107 A N 6.497 129.192 122.820 -0.208 0.000 2.587 107 A HA -0.258 4.016 4.320 -0.077 0.000 0.235 107 A C 0.218 177.744 177.584 -0.096 0.000 1.044 107 A CA 1.147 53.113 52.037 -0.118 0.000 0.754 107 A CB 0.469 19.399 19.000 -0.117 0.000 0.968 107 A HN -0.222 7.743 8.150 -0.308 0.000 0.509 108 N N 1.518 120.181 118.700 -0.061 0.000 2.244 108 N HA -0.201 4.510 4.740 -0.050 0.000 0.183 108 N C 0.322 175.801 175.510 -0.051 0.000 1.016 108 N CA 1.182 54.202 53.050 -0.049 0.000 0.866 108 N CB 0.354 38.821 38.487 -0.033 0.000 0.980 108 N HN 0.350 8.699 8.380 -0.051 0.000 0.430 109 R N 0.000 120.469 120.500 -0.052 0.000 2.786 109 R HA 0.000 4.311 4.340 -0.048 0.000 0.208 109 R CA 0.000 56.072 56.100 -0.048 0.000 0.921 109 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 109 R HN 0.000 8.220 8.270 -0.053 0.018 0.535