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 2krk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH PNEEARLDIL KIHSRKMNLT RGINLRKIAE LMPGASGAEV DATA SEQUENCE KGVCTEAGMY ALRERRVHVT QEDFEMAVAK VMQKDS 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 4.413 4.480 -0.111 0.000 0.227 1 M C 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 G N 1.799 110.421 108.800 -0.297 0.000 2.674 2 G HA2 -0.199 3.614 3.960 -0.245 0.000 0.686 2 G HA3 -0.199 3.688 3.960 -0.122 0.000 0.686 2 G C -2.242 172.301 174.900 -0.594 0.000 1.195 2 G CA -0.679 44.224 45.100 -0.328 0.000 0.776 2 G HN 0.182 8.285 8.290 -0.313 0.000 0.654 3 H N 0.682 119.666 119.070 -0.143 0.000 3.109 3 H HA 0.079 4.568 4.556 -0.111 0.000 0.266 3 H C -0.253 175.076 175.328 0.003 0.000 1.334 3 H CA -0.050 55.958 56.048 -0.067 0.000 1.456 3 H CB -0.372 29.428 29.762 0.063 0.000 1.587 3 H HN 0.371 8.611 8.280 -0.067 0.000 0.500 4 H N 2.915 122.024 119.070 0.065 0.000 2.548 4 H HA -0.074 4.433 4.556 -0.081 0.000 0.268 4 H C 0.197 175.318 175.328 -0.344 0.000 0.975 4 H CA 0.829 56.799 56.048 -0.129 0.000 1.195 4 H CB 0.456 30.099 29.762 -0.197 0.000 1.397 4 H HN 0.524 8.694 8.280 -0.184 0.000 0.572 5 H N -2.494 116.660 119.070 0.141 0.000 2.074 5 H HA 0.077 4.700 4.556 0.112 0.000 0.198 5 H C -0.237 175.125 175.328 0.056 0.000 0.938 5 H CA 0.834 56.906 56.048 0.040 0.000 1.125 5 H CB 1.044 30.712 29.762 -0.156 0.000 1.195 5 H HN -0.289 8.060 8.280 0.195 0.048 0.430 6 H N 2.287 121.494 119.070 0.228 0.000 3.289 6 H HA -0.057 4.472 4.556 -0.045 0.000 0.248 6 H C -0.073 175.283 175.328 0.047 0.000 1.175 6 H CA -0.214 55.869 56.048 0.058 0.000 1.496 6 H CB -0.816 28.974 29.762 0.046 0.000 1.571 6 H HN 0.181 8.469 8.280 0.012 0.000 0.495 7 H N 4.656 123.835 119.070 0.182 0.000 2.746 7 H HA 0.304 4.908 4.556 0.080 0.000 0.269 7 H C -0.961 174.426 175.328 0.098 0.000 1.248 7 H CA -1.848 54.264 56.048 0.107 0.000 1.258 7 H CB -0.893 28.919 29.762 0.084 0.000 1.441 7 H HN -0.010 8.055 8.280 -0.359 0.000 0.508 8 H N 6.882 125.943 119.070 -0.014 0.000 2.705 8 H HA 0.068 4.615 4.556 -0.015 0.000 0.291 8 H C -0.669 174.687 175.328 0.047 0.000 1.085 8 H CA -0.789 55.248 56.048 -0.018 0.000 1.357 8 H CB 0.609 30.323 29.762 -0.079 0.000 1.419 8 H HN 0.178 8.510 8.280 0.087 0.000 0.462 9 S N 6.837 122.344 115.700 -0.321 0.000 2.549 9 S HA -0.085 4.333 4.470 -0.087 0.000 0.283 9 S C -1.086 173.301 174.600 -0.354 0.000 1.320 9 S CA 0.562 58.622 58.200 -0.233 0.000 1.058 9 S CB 0.909 64.037 63.200 -0.121 0.000 0.882 9 S HN 0.234 8.411 8.310 -0.222 0.000 0.498 10 H N 2.490 121.434 119.070 -0.209 0.000 3.239 10 H HA 0.211 4.680 4.556 -0.145 0.000 0.320 10 H C -2.041 173.259 175.328 -0.047 0.000 1.074 10 H CA -2.573 53.404 56.048 -0.119 0.000 1.553 10 H CB 1.784 31.530 29.762 -0.027 0.000 1.752 10 H HN 0.061 8.341 8.280 -0.001 0.000 0.513 11 P HA 0.081 4.433 4.420 -0.114 0.000 0.277 11 P C -0.862 176.274 177.300 -0.274 0.000 1.240 11 P CA -0.728 62.243 63.100 -0.215 0.000 0.798 11 P CB 1.179 32.788 31.700 -0.153 0.000 0.979 12 N N 0.795 119.423 118.700 -0.119 0.000 2.263 12 N HA -0.228 4.483 4.740 -0.049 0.000 0.239 12 N C 1.384 176.847 175.510 -0.078 0.000 1.317 12 N CA -0.258 52.751 53.050 -0.070 0.000 0.909 12 N CB 0.776 39.250 38.487 -0.022 0.000 1.171 12 N HN 0.097 8.431 8.380 -0.077 0.000 0.492 13 E N 1.166 121.343 120.200 -0.038 0.000 2.023 13 E HA -0.441 3.887 4.350 -0.037 0.000 0.196 13 E C 1.711 178.289 176.600 -0.037 0.000 1.003 13 E CA 4.231 60.612 56.400 -0.032 0.000 0.809 13 E CB 0.029 29.722 29.700 -0.012 0.000 0.755 13 E HN 0.539 8.889 8.360 -0.015 0.000 0.449 14 E N -1.415 118.767 120.200 -0.030 0.000 2.085 14 E HA -0.273 4.058 4.350 -0.031 0.000 0.194 14 E C 2.309 178.887 176.600 -0.037 0.000 0.994 14 E CA 3.056 59.438 56.400 -0.031 0.000 0.801 14 E CB -0.819 28.866 29.700 -0.024 0.000 0.743 14 E HN 0.426 8.772 8.360 -0.023 0.000 0.453 15 A N -0.874 121.921 122.820 -0.042 0.000 1.883 15 A HA -0.209 4.089 4.320 -0.038 0.000 0.217 15 A C 2.116 179.670 177.584 -0.050 0.000 1.186 15 A CA 3.018 55.027 52.037 -0.046 0.000 0.624 15 A CB -0.699 18.269 19.000 -0.052 0.000 0.822 15 A HN 0.165 8.290 8.150 -0.041 0.000 0.444 16 R N -2.914 117.547 120.500 -0.065 0.000 2.115 16 R HA -0.220 4.092 4.340 -0.046 0.000 0.226 16 R C 2.226 178.508 176.300 -0.030 0.000 1.100 16 R CA 2.501 58.568 56.100 -0.055 0.000 0.980 16 R CB -0.244 30.006 30.300 -0.083 0.000 0.875 16 R HN -0.020 8.203 8.270 -0.078 0.000 0.445 17 L N 0.289 121.490 121.223 -0.036 0.000 2.141 17 L HA -0.218 4.100 4.340 -0.035 0.000 0.209 17 L C 1.147 177.994 176.870 -0.038 0.000 1.094 17 L CA 2.459 57.277 54.840 -0.038 0.000 0.763 17 L CB -0.152 41.881 42.059 -0.043 0.000 0.908 17 L HN 0.066 8.195 8.230 -0.042 0.075 0.437 18 D N -0.062 120.315 120.400 -0.037 0.000 2.182 18 D HA -0.324 4.288 4.640 -0.047 0.000 0.201 18 D C 2.712 178.987 176.300 -0.041 0.000 0.986 18 D CA 3.915 57.890 54.000 -0.042 0.000 0.847 18 D CB -0.788 39.987 40.800 -0.042 0.000 0.942 18 D HN 0.200 8.548 8.370 -0.037 0.000 0.467 19 I N -1.694 118.871 120.570 -0.009 0.000 2.208 19 I HA -0.451 3.718 4.170 -0.003 0.000 0.245 19 I C 1.780 177.957 176.117 0.099 0.000 1.097 19 I CA 3.572 64.902 61.300 0.051 0.000 1.363 19 I CB -0.150 37.915 38.000 0.109 0.000 1.051 19 I HN -0.894 7.196 8.210 -0.009 0.115 0.413 20 L N -0.536 120.720 121.223 0.055 0.000 2.072 20 L HA -0.193 4.233 4.340 0.142 0.000 0.205 20 L C 2.502 179.365 176.870 -0.011 0.000 1.079 20 L CA 3.156 58.021 54.840 0.042 0.000 0.752 20 L CB -0.485 41.542 42.059 -0.054 0.000 0.906 20 L HN -0.651 7.501 8.230 0.022 0.092 0.436 21 K N -1.092 119.278 120.400 -0.049 0.000 2.113 21 K HA -0.306 3.974 4.320 -0.066 0.000 0.208 21 K C 1.991 178.558 176.600 -0.055 0.000 1.047 21 K CA 3.024 59.277 56.287 -0.058 0.000 0.928 21 K CB -0.218 32.247 32.500 -0.058 0.000 0.716 21 K HN -0.240 7.920 8.250 -0.049 0.061 0.446 22 I N -1.530 118.982 120.570 -0.096 0.000 2.206 22 I HA -0.329 3.766 4.170 -0.124 0.000 0.239 22 I C 2.031 178.055 176.117 -0.154 0.000 1.078 22 I CA 3.376 64.569 61.300 -0.178 0.000 1.367 22 I CB 0.449 38.245 38.000 -0.340 0.000 1.078 22 I HN 0.003 8.140 8.210 -0.093 0.017 0.413 23 H N -2.245 116.848 119.070 0.040 0.000 2.556 23 H HA -0.039 4.546 4.556 0.049 0.000 0.268 23 H C 1.605 176.992 175.328 0.098 0.000 0.996 23 H CA 2.014 58.099 56.048 0.063 0.000 1.157 23 H CB -0.419 29.386 29.762 0.070 0.000 1.355 23 H HN -0.127 8.099 8.280 -0.089 0.000 0.597 24 S N -2.095 113.709 115.700 0.174 0.000 2.535 24 S HA 0.118 4.750 4.470 0.270 0.000 0.214 24 S C 0.925 175.599 174.600 0.123 0.000 0.980 24 S CA 1.815 60.130 58.200 0.193 0.000 0.907 24 S CB 0.433 63.723 63.200 0.150 0.000 0.790 24 S HN -0.446 7.853 8.310 0.104 0.073 0.510 25 R N 0.906 121.450 120.500 0.073 0.000 2.339 25 R HA -0.113 4.253 4.340 0.043 0.000 0.199 25 R C 0.690 177.022 176.300 0.053 0.000 1.018 25 R CA 2.043 58.170 56.100 0.045 0.000 1.036 25 R CB -0.296 30.012 30.300 0.013 0.000 0.899 25 R HN -0.575 7.676 8.270 0.062 0.056 0.473 26 K N -2.603 117.841 120.400 0.073 0.000 2.313 26 K HA -0.042 4.307 4.320 0.049 0.000 0.197 26 K C -0.014 176.625 176.600 0.065 0.000 1.061 26 K CA 0.227 56.552 56.287 0.063 0.000 0.980 26 K CB 0.739 33.278 32.500 0.066 0.000 0.888 26 K HN -0.125 8.095 8.250 0.095 0.087 0.502 27 M N -0.771 118.881 119.600 0.086 0.000 2.342 27 M HA -0.023 4.496 4.480 0.064 0.000 0.332 27 M C -0.749 175.608 176.300 0.096 0.000 1.166 27 M CA -0.390 54.961 55.300 0.085 0.000 1.086 27 M CB 1.481 34.136 32.600 0.093 0.000 1.541 27 M HN -0.795 7.558 8.290 0.106 0.000 0.462 28 N N 2.209 120.964 118.700 0.091 0.000 2.406 28 N HA -0.104 4.686 4.740 0.084 0.000 0.274 28 N C -1.278 174.318 175.510 0.144 0.000 1.249 28 N CA 0.524 53.638 53.050 0.106 0.000 0.951 28 N CB -0.577 37.980 38.487 0.116 0.000 1.241 28 N HN 0.451 8.878 8.380 0.078 0.000 0.485 29 L N 4.101 125.399 121.223 0.124 0.000 2.397 29 L HA 0.048 4.503 4.340 0.191 0.000 0.271 29 L C 1.045 177.984 176.870 0.116 0.000 1.148 29 L CA 0.065 54.988 54.840 0.138 0.000 0.825 29 L CB 0.423 42.538 42.059 0.094 0.000 1.117 29 L HN -0.058 8.229 8.230 0.095 0.000 0.456 30 T N 1.140 115.787 114.554 0.155 0.000 2.640 30 T HA -0.079 4.272 4.350 0.002 0.000 0.316 30 T C 1.702 176.402 174.700 -0.001 0.000 1.036 30 T CA -0.164 61.995 62.100 0.098 0.000 1.009 30 T CB 1.661 70.663 68.868 0.223 0.000 1.017 30 T HN -0.082 8.274 8.240 0.194 0.000 0.530 31 R N 1.478 121.942 120.500 -0.060 0.000 2.092 31 R HA -0.116 4.192 4.340 -0.054 0.000 0.231 31 R C 0.868 177.157 176.300 -0.018 0.000 1.119 31 R CA 1.820 57.889 56.100 -0.051 0.000 0.970 31 R CB 0.169 30.427 30.300 -0.070 0.000 0.864 31 R HN 0.523 8.731 8.270 -0.103 0.000 0.440 32 G N -1.526 107.274 108.800 -0.000 0.000 4.876 32 G HA2 0.203 4.159 3.960 -0.005 0.000 0.304 32 G HA3 0.203 4.164 3.960 0.002 0.000 0.304 32 G C -1.906 173.001 174.900 0.012 0.000 1.396 32 G CA -0.518 44.583 45.100 0.002 0.000 0.978 32 G HN -0.166 8.130 8.290 0.010 0.000 0.565 33 I N 0.968 121.544 120.570 0.011 0.000 2.416 33 I HA -0.054 4.134 4.170 0.030 0.000 0.288 33 I C -1.298 174.797 176.117 -0.036 0.000 1.051 33 I CA -0.116 61.188 61.300 0.007 0.000 1.375 33 I CB 0.954 38.965 38.000 0.018 0.000 1.407 33 I HN -0.322 7.893 8.210 0.008 0.000 0.516 34 N N 8.721 127.396 118.700 -0.040 0.000 2.485 34 N HA 0.127 4.831 4.740 -0.060 0.000 0.243 34 N C -0.880 174.564 175.510 -0.110 0.000 0.987 34 N CA -0.734 52.280 53.050 -0.060 0.000 0.940 34 N CB 0.135 38.603 38.487 -0.032 0.000 1.122 34 N HN 0.252 8.622 8.380 -0.016 0.000 0.509 35 L N 3.601 124.734 121.223 -0.149 0.000 2.416 35 L HA 0.090 4.263 4.340 -0.278 0.000 0.216 35 L C 1.162 177.959 176.870 -0.122 0.000 1.098 35 L CA 0.993 55.708 54.840 -0.208 0.000 0.840 35 L CB 0.462 42.369 42.059 -0.254 0.000 0.981 35 L HN 0.368 8.524 8.230 -0.124 0.000 0.462 36 R N 1.034 121.485 120.500 -0.082 0.000 2.094 36 R HA -0.450 3.859 4.340 -0.052 0.000 0.239 36 R C 1.678 177.954 176.300 -0.040 0.000 1.137 36 R CA 2.923 58.991 56.100 -0.053 0.000 0.943 36 R CB -1.242 29.034 30.300 -0.040 0.000 0.850 36 R HN -0.210 8.057 8.270 -0.081 -0.046 0.433 37 K N -1.683 118.695 120.400 -0.036 0.000 2.103 37 K HA -0.243 4.229 4.320 -0.015 -0.162 0.207 37 K C 2.069 178.659 176.600 -0.017 0.000 1.048 37 K CA 2.727 59.001 56.287 -0.021 0.000 0.930 37 K CB -0.596 31.895 32.500 -0.016 0.000 0.716 37 K HN -0.075 8.548 8.250 -0.041 -0.398 0.444 38 I N -2.379 118.173 120.570 -0.030 0.000 2.163 38 I HA -0.360 3.818 4.170 0.013 0.000 0.240 38 I C 2.481 178.597 176.117 -0.003 0.000 1.081 38 I CA 2.126 63.419 61.300 -0.011 0.000 1.353 38 I CB -1.375 36.601 38.000 -0.040 0.000 1.054 38 I HN -0.915 7.127 8.210 -0.055 0.135 0.407 39 A N -0.144 122.663 122.820 -0.021 0.000 1.978 39 A HA -0.296 4.024 4.320 0.001 0.000 0.220 39 A C 2.381 179.965 177.584 0.000 0.000 1.170 39 A CA 2.879 54.910 52.037 -0.011 0.000 0.636 39 A CB -0.819 18.165 19.000 -0.026 0.000 0.810 39 A HN -0.154 7.969 8.150 -0.044 0.000 0.448 40 E N -1.902 118.296 120.200 -0.002 0.000 2.268 40 E HA -0.216 4.140 4.350 0.009 0.000 0.195 40 E C 1.392 178.001 176.600 0.014 0.000 0.995 40 E CA 1.951 58.355 56.400 0.006 0.000 0.836 40 E CB -0.121 29.580 29.700 0.001 0.000 0.763 40 E HN -0.556 7.780 8.360 -0.010 0.018 0.491 41 L N -3.811 117.421 121.223 0.015 0.000 2.492 41 L HA -0.088 4.262 4.340 0.018 0.000 0.223 41 L C -0.161 176.727 176.870 0.029 0.000 1.132 41 L CA 0.225 55.077 54.840 0.020 0.000 0.850 41 L CB 0.768 42.839 42.059 0.020 0.000 0.966 41 L HN -0.688 7.384 8.230 0.012 0.165 0.454 42 M N -0.175 119.445 119.600 0.033 0.000 2.385 42 M HA 0.462 4.969 4.480 0.045 0.000 0.346 42 M C -2.628 173.708 176.300 0.060 0.000 1.180 42 M CA -2.275 53.051 55.300 0.044 0.000 1.154 42 M CB 0.561 33.187 32.600 0.043 0.000 1.251 42 M HN -0.831 7.297 8.290 0.027 0.179 0.430 43 P HA 0.256 4.751 4.420 0.124 0.000 0.290 43 P C 0.680 178.060 177.300 0.132 0.000 1.276 43 P CA -0.276 62.883 63.100 0.099 0.000 0.808 43 P CB 0.808 32.545 31.700 0.063 0.000 0.966 44 G N 4.708 113.659 108.800 0.251 0.000 3.078 44 G HA2 -0.457 3.688 3.960 0.309 0.000 0.227 44 G HA3 -0.457 3.581 3.960 0.131 0.000 0.227 44 G C -0.452 174.646 174.900 0.330 0.000 1.306 44 G CA 0.364 45.629 45.100 0.275 0.000 0.841 44 G HN 0.501 9.006 8.290 0.358 0.000 0.530 45 A N 4.570 127.501 122.820 0.185 0.000 2.609 45 A HA -0.249 4.166 4.320 0.160 0.000 0.232 45 A C -0.328 177.339 177.584 0.138 0.000 1.041 45 A CA 0.606 52.733 52.037 0.150 0.000 0.753 45 A CB 0.299 19.352 19.000 0.088 0.000 0.966 45 A HN -0.145 7.986 8.150 0.138 0.101 0.510 46 S N 4.387 120.168 115.700 0.136 0.000 2.694 46 S HA 0.182 4.651 4.470 -0.003 0.000 0.278 46 S C 1.875 176.490 174.600 0.025 0.000 1.152 46 S CA -1.141 57.088 58.200 0.048 0.000 1.010 46 S CB 1.882 65.102 63.200 0.033 0.000 1.104 46 S HN -0.044 8.678 8.310 0.163 -0.314 0.547 47 G N -1.408 107.394 108.800 0.004 0.000 2.432 47 G HA2 -0.211 3.766 3.960 0.028 0.000 0.219 47 G HA3 -0.211 3.765 3.960 0.026 0.000 0.219 47 G C 0.267 175.180 174.900 0.021 0.000 1.135 47 G CA 1.815 46.929 45.100 0.022 0.000 0.767 47 G HN 0.763 9.043 8.290 -0.017 0.000 0.550 48 A N 1.503 124.334 122.820 0.018 0.000 1.883 48 A HA -0.285 4.029 4.320 -0.009 0.000 0.217 48 A C 2.304 179.892 177.584 0.007 0.000 1.186 48 A CA 2.989 55.031 52.037 0.008 0.000 0.624 48 A CB -0.603 18.408 19.000 0.019 0.000 0.822 48 A HN -0.456 7.688 8.150 0.022 0.019 0.444 49 E N -1.808 118.408 120.200 0.027 0.000 2.110 49 E HA -0.312 4.052 4.350 0.024 0.000 0.193 49 E C 2.462 179.083 176.600 0.034 0.000 0.988 49 E CA 2.881 59.300 56.400 0.031 0.000 0.804 49 E CB -0.560 29.167 29.700 0.046 0.000 0.745 49 E HN -0.205 8.177 8.360 0.038 0.000 0.458 50 V N 0.799 120.735 119.914 0.038 0.000 2.343 50 V HA -0.449 3.714 4.120 0.072 0.000 0.247 50 V C 2.058 178.176 176.094 0.040 0.000 1.051 50 V CA 4.489 66.823 62.300 0.055 0.000 1.036 50 V CB -0.460 31.401 31.823 0.063 0.000 0.654 50 V HN -0.526 7.594 8.190 0.035 0.091 0.451 51 K N -0.276 120.106 120.400 -0.030 0.000 2.057 51 K HA -0.291 3.908 4.320 -0.201 0.000 0.207 51 K C 2.362 178.923 176.600 -0.065 0.000 1.049 51 K CA 2.673 58.877 56.287 -0.139 0.000 0.931 51 K CB -0.675 31.687 32.500 -0.230 0.000 0.714 51 K HN 0.102 8.338 8.250 -0.024 0.000 0.440 52 G N -1.582 107.202 108.800 -0.027 0.000 2.440 52 G HA2 -0.290 3.656 3.960 -0.024 0.000 0.218 52 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 52 G C 1.376 176.286 174.900 0.016 0.000 1.154 52 G CA 2.146 47.241 45.100 -0.009 0.000 0.767 52 G HN -0.372 7.834 8.290 -0.022 0.071 0.552 53 V N 2.994 122.938 119.914 0.050 0.000 2.332 53 V HA -0.564 3.604 4.120 0.080 0.000 0.248 53 V C 2.017 178.153 176.094 0.070 0.000 1.055 53 V CA 4.264 66.617 62.300 0.088 0.000 1.038 53 V CB -0.210 31.700 31.823 0.145 0.000 0.651 53 V HN -0.062 8.083 8.190 0.049 0.075 0.450 54 C N -1.158 118.204 119.300 0.103 0.000 2.413 54 C HA -0.391 4.172 4.460 0.171 0.000 0.276 54 C C 2.237 177.207 174.990 -0.033 0.000 1.248 54 C CA 5.045 64.125 59.018 0.103 0.000 1.742 54 C CB -1.394 26.442 27.740 0.159 0.000 2.017 54 C HN -0.120 8.170 8.230 0.101 0.000 0.481 55 T N 2.197 116.733 114.554 -0.031 0.000 2.701 55 T HA -0.275 4.047 4.350 -0.047 0.000 0.263 55 T C 2.004 176.664 174.700 -0.067 0.000 1.040 55 T CA 5.040 67.111 62.100 -0.049 0.000 1.147 55 T CB -0.374 68.467 68.868 -0.045 0.000 0.865 55 T HN -0.235 7.994 8.240 -0.019 0.000 0.426 56 E N 0.643 120.817 120.200 -0.044 0.000 2.153 56 E HA -0.339 3.953 4.350 -0.097 0.000 0.194 56 E C 2.141 178.758 176.600 0.029 0.000 0.988 56 E CA 2.814 59.197 56.400 -0.029 0.000 0.811 56 E CB -0.446 29.287 29.700 0.056 0.000 0.746 56 E HN 0.059 8.406 8.360 -0.023 0.000 0.466 57 A N -0.852 121.925 122.820 -0.071 0.000 1.883 57 A HA -0.178 4.294 4.320 -0.030 -0.170 0.217 57 A C 2.066 179.552 177.584 -0.164 0.000 1.186 57 A CA 3.292 55.189 52.037 -0.233 0.000 0.624 57 A CB -0.715 17.705 19.000 -0.966 0.000 0.822 57 A HN 0.247 8.312 8.150 -0.120 0.013 0.444 58 G N -2.917 105.781 108.800 -0.169 0.000 2.432 58 G HA2 -0.329 3.569 3.960 -0.102 0.000 0.219 58 G HA3 -0.329 3.578 3.960 -0.087 0.000 0.219 58 G C 1.578 176.429 174.900 -0.082 0.000 1.135 58 G CA 2.053 47.090 45.100 -0.105 0.000 0.767 58 G HN -0.513 7.665 8.290 -0.187 0.000 0.550 59 M N 1.880 121.415 119.600 -0.110 0.000 2.117 59 M HA -0.384 4.017 4.480 -0.132 0.000 0.262 59 M C 2.216 178.406 176.300 -0.183 0.000 1.065 59 M CA 3.408 58.606 55.300 -0.170 0.000 1.114 59 M CB -0.730 31.715 32.600 -0.257 0.000 1.361 59 M HN -0.639 7.482 8.290 -0.110 0.102 0.408 60 Y N -1.768 118.475 120.300 -0.095 0.000 2.274 60 Y HA -0.415 4.096 4.550 -0.065 0.000 0.290 60 Y C 2.038 177.888 175.900 -0.083 0.000 1.145 60 Y CA 3.783 61.833 58.100 -0.084 0.000 1.203 60 Y CB -0.984 37.421 38.460 -0.092 0.000 0.984 60 Y HN -0.118 8.065 8.280 -0.038 0.074 0.533 61 A N -0.130 122.715 122.820 0.043 0.000 1.873 61 A HA -0.245 4.137 4.320 -0.011 -0.069 0.215 61 A C 1.966 179.534 177.584 -0.027 0.000 1.186 61 A CA 2.683 54.712 52.037 -0.013 0.000 0.616 61 A CB -0.534 18.441 19.000 -0.043 0.000 0.823 61 A HN -0.103 7.969 8.150 0.026 0.094 0.442 62 L N -2.192 119.008 121.223 -0.038 0.000 2.042 62 L HA -0.418 3.901 4.340 -0.036 0.000 0.210 62 L C 2.997 179.845 176.870 -0.036 0.000 1.076 62 L CA 2.914 57.729 54.840 -0.041 0.000 0.749 62 L CB -0.533 41.495 42.059 -0.051 0.000 0.893 62 L HN -0.041 8.162 8.230 -0.045 0.000 0.432 63 R N -1.462 119.014 120.500 -0.039 0.000 2.120 63 R HA -0.268 4.051 4.340 -0.035 0.000 0.234 63 R C 1.177 177.469 176.300 -0.013 0.000 1.123 63 R CA 2.547 58.629 56.100 -0.030 0.000 0.975 63 R CB -0.684 29.595 30.300 -0.034 0.000 0.866 63 R HN -0.312 7.927 8.270 -0.050 0.000 0.446 64 E N -2.620 117.576 120.200 -0.007 0.000 2.444 64 E HA 0.097 4.442 4.350 -0.008 0.000 0.191 64 E C -1.615 174.969 176.600 -0.027 0.000 1.041 64 E CA -0.726 55.667 56.400 -0.012 0.000 0.883 64 E CB -0.442 29.254 29.700 -0.007 0.000 1.024 64 E HN -0.586 7.675 8.360 -0.003 0.097 0.470 65 R N -5.202 115.281 120.500 -0.028 0.000 3.863 65 R HA -0.497 3.886 4.340 -0.028 -0.059 0.313 65 R C -0.675 175.596 176.300 -0.048 0.000 1.202 65 R CA 0.999 57.081 56.100 -0.031 0.000 0.852 65 R CB -3.202 27.085 30.300 -0.022 0.000 1.292 65 R HN -0.139 7.893 8.270 -0.025 0.223 0.519 66 R N -0.859 119.600 120.500 -0.069 0.000 2.404 66 R HA -0.142 4.096 4.340 -0.169 0.000 0.315 66 R C 0.200 176.441 176.300 -0.099 0.000 1.032 66 R CA 0.935 56.958 56.100 -0.128 0.000 0.992 66 R CB -0.436 29.778 30.300 -0.142 0.000 0.959 66 R HN -0.118 7.989 8.270 -0.055 0.130 0.428 67 V N 0.930 120.788 119.914 -0.094 0.000 2.535 67 V HA -0.159 3.960 4.120 -0.002 0.000 0.246 67 V C -0.609 175.511 176.094 0.043 0.000 1.045 67 V CA 1.216 63.512 62.300 -0.005 0.000 1.058 67 V CB 0.726 32.579 31.823 0.049 0.000 0.689 67 V HN 0.277 8.392 8.190 -0.126 0.000 0.461 68 H N -2.649 116.438 119.070 0.028 0.000 2.541 68 H HA 0.223 4.986 4.556 0.043 -0.181 0.316 68 H C -0.904 174.454 175.328 0.050 0.000 1.043 68 H CA -2.287 53.785 56.048 0.039 0.000 1.232 68 H CB 0.303 30.087 29.762 0.037 0.000 1.406 68 H HN -0.852 7.269 8.280 -0.264 0.000 0.469 69 V N 6.167 126.156 119.914 0.125 0.000 2.715 69 V HA -0.134 3.995 4.120 0.015 0.000 0.299 69 V C -0.136 176.079 176.094 0.202 0.000 1.054 69 V CA 1.328 63.690 62.300 0.103 0.000 1.077 69 V CB 0.278 32.161 31.823 0.101 0.000 0.972 69 V HN 0.788 9.070 8.190 0.153 0.000 0.484 70 T N 2.400 117.054 114.554 0.167 0.000 2.844 70 T HA 0.296 4.768 4.350 0.204 0.000 0.274 70 T C 0.410 175.275 174.700 0.274 0.000 0.991 70 T CA -2.611 59.604 62.100 0.191 0.000 0.983 70 T CB 2.662 71.600 68.868 0.117 0.000 1.310 70 T HN 0.363 8.987 8.240 0.092 -0.329 0.596 71 Q N 0.932 120.843 119.800 0.186 0.000 2.172 71 Q HA -0.264 4.232 4.340 0.260 0.000 0.200 71 Q C 1.631 177.730 176.000 0.164 0.000 0.964 71 Q CA 3.892 59.806 55.803 0.183 0.000 0.855 71 Q CB -0.018 28.761 28.738 0.068 0.000 0.918 71 Q HN 0.563 8.909 8.270 0.127 0.000 0.444 72 E N -0.410 119.837 120.200 0.078 0.000 2.070 72 E HA -0.421 3.919 4.350 -0.017 0.000 0.197 72 E C 2.194 178.746 176.600 -0.079 0.000 1.004 72 E CA 3.051 59.447 56.400 -0.007 0.000 0.805 72 E CB -0.602 29.083 29.700 -0.025 0.000 0.744 72 E HN -0.565 7.819 8.360 0.077 0.022 0.451 73 D N -1.085 119.280 120.400 -0.058 0.000 2.123 73 D HA -0.270 4.207 4.640 -0.271 0.000 0.196 73 D C 2.424 178.598 176.300 -0.211 0.000 0.992 73 D CA 3.654 57.551 54.000 -0.171 0.000 0.833 73 D CB -0.139 40.576 40.800 -0.142 0.000 0.954 73 D HN -0.550 7.829 8.370 0.014 0.000 0.455 74 F N -0.949 118.973 119.950 -0.046 0.000 2.113 74 F HA -0.222 4.314 4.527 0.014 0.000 0.297 74 F C 2.374 178.140 175.800 -0.057 0.000 1.103 74 F CA 3.497 61.485 58.000 -0.021 0.000 1.248 74 F CB -0.007 38.993 39.000 -0.001 0.000 0.999 74 F HN -0.906 7.533 8.300 0.232 0.000 0.475 75 E N -0.936 119.328 120.200 0.106 0.000 2.106 75 E HA -0.426 3.954 4.350 0.051 0.000 0.192 75 E C 2.307 178.860 176.600 -0.079 0.000 0.984 75 E CA 3.049 59.460 56.400 0.018 0.000 0.806 75 E CB -0.485 29.218 29.700 0.005 0.000 0.750 75 E HN 0.011 8.452 8.360 0.135 0.000 0.458 76 M N -1.038 118.423 119.600 -0.232 0.000 2.159 76 M HA -0.252 4.060 4.480 -0.278 0.000 0.263 76 M C 2.639 178.735 176.300 -0.341 0.000 1.063 76 M CA 1.920 56.948 55.300 -0.453 0.000 1.110 76 M CB -1.299 30.705 32.600 -0.992 0.000 1.374 76 M HN 0.271 8.422 8.290 -0.231 0.000 0.411 77 A N 0.489 123.198 122.820 -0.186 0.000 1.873 77 A HA -0.242 4.316 4.320 0.397 0.000 0.215 77 A C 2.045 179.683 177.584 0.090 0.000 1.186 77 A CA 3.233 55.348 52.037 0.130 0.000 0.616 77 A CB -0.872 18.197 19.000 0.116 0.000 0.823 77 A HN -0.154 7.751 8.150 -0.243 0.099 0.442 78 V N -0.615 119.335 119.914 0.059 0.000 2.282 78 V HA -0.513 3.648 4.120 0.069 0.000 0.249 78 V C 1.869 177.988 176.094 0.042 0.000 1.057 78 V CA 3.745 66.079 62.300 0.057 0.000 1.032 78 V CB -1.045 30.810 31.823 0.053 0.000 0.645 78 V HN 0.191 8.411 8.190 0.051 0.000 0.447 79 A N -1.767 121.066 122.820 0.022 0.000 1.972 79 A HA -0.373 3.959 4.320 0.020 0.000 0.219 79 A C 1.048 178.658 177.584 0.044 0.000 1.169 79 A CA 3.181 55.230 52.037 0.021 0.000 0.635 79 A CB -0.674 18.325 19.000 -0.002 0.000 0.810 79 A HN -0.040 8.111 8.150 0.001 0.000 0.446 80 K N -2.390 118.056 120.400 0.077 0.000 2.167 80 K HA -0.212 4.160 4.320 0.086 0.000 0.203 80 K C 1.660 178.300 176.600 0.068 0.000 1.052 80 K CA 2.534 58.882 56.287 0.102 0.000 0.956 80 K CB 0.242 32.862 32.500 0.200 0.000 0.735 80 K HN -0.690 7.488 8.250 0.079 0.119 0.451 81 V N -0.195 119.757 119.914 0.064 0.000 2.302 81 V HA -0.286 3.857 4.120 0.039 0.000 0.243 81 V C 1.841 177.956 176.094 0.035 0.000 1.036 81 V CA 3.584 65.911 62.300 0.046 0.000 1.020 81 V CB 0.376 32.229 31.823 0.050 0.000 0.657 81 V HN -0.004 8.135 8.190 0.073 0.095 0.453 82 M N -4.407 115.214 119.600 0.035 0.000 2.288 82 M HA -0.182 4.312 4.480 0.025 0.000 0.266 82 M C -0.116 176.196 176.300 0.020 0.000 1.072 82 M CA 1.658 56.974 55.300 0.027 0.000 1.132 82 M CB 0.633 33.250 32.600 0.029 0.000 1.386 82 M HN -0.238 8.076 8.290 0.040 0.000 0.432 83 Q N -5.622 114.192 119.800 0.023 0.000 2.480 83 Q HA -0.395 4.079 4.340 0.023 -0.120 0.265 83 Q C -0.356 175.652 176.000 0.013 0.000 1.072 83 Q CA 0.895 56.710 55.803 0.019 0.000 1.018 83 Q CB -1.987 26.761 28.738 0.016 0.000 1.433 83 Q HN -0.452 7.835 8.270 0.029 0.000 0.513 84 K N -0.724 119.683 120.400 0.012 0.000 1.991 84 K HA -0.258 4.065 4.320 0.005 0.000 0.207 84 K C 0.303 176.907 176.600 0.007 0.000 1.045 84 K CA 2.038 58.330 56.287 0.008 0.000 0.937 84 K CB 0.295 32.801 32.500 0.009 0.000 0.720 84 K HN -0.120 8.102 8.250 0.015 0.037 0.438 85 D N 0.149 120.554 120.400 0.008 0.000 2.508 85 D HA 0.038 4.681 4.640 0.005 0.000 0.224 85 D C 0.069 176.374 176.300 0.008 0.000 1.171 85 D CA 0.374 54.378 54.000 0.007 0.000 1.006 85 D CB -1.281 39.523 40.800 0.006 0.000 1.073 85 D HN 0.045 8.422 8.370 0.010 0.000 0.513 86 S N 0.000 115.704 115.700 0.007 0.000 2.498 86 S HA 0.000 4.473 4.470 0.006 0.000 0.327 86 S CA 0.000 58.204 58.200 0.007 0.000 1.107 86 S CB 0.000 63.204 63.200 0.006 0.000 0.593 86 S HN 0.000 8.275 8.310 0.005 0.039 0.517