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 1hs7_1_A DATA FIRST_RESID 23 DATA SEQUENCE TNQKTKELSN LIETFAEQSR VLEKECTKIG SKRDSKELRY KIETELIPNC DATA SEQUENCE TSVRDKIESN ILIHQNGKLS ADFKNLKTKY QSLQQSYNQR KSLFPLK 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 23 T HA 0.000 4.354 4.350 0.006 0.000 0.228 23 T C 0.000 174.703 174.700 0.005 0.000 1.109 23 T CA 0.000 62.104 62.100 0.007 0.000 1.349 23 T CB 0.000 68.872 68.868 0.007 0.000 0.612 24 N N 3.784 122.487 118.700 0.005 0.000 2.508 24 N HA 0.054 4.796 4.740 0.003 0.000 0.264 24 N C 0.769 176.280 175.510 0.003 0.000 1.216 24 N CA -0.186 52.866 53.050 0.004 0.000 0.943 24 N CB 0.669 39.158 38.487 0.004 0.000 1.113 24 N HN -0.069 8.315 8.380 0.006 0.000 0.447 25 Q N 3.879 123.680 119.800 0.001 0.000 2.096 25 Q HA -0.385 3.956 4.340 0.001 0.000 0.204 25 Q C 1.648 177.647 176.000 -0.001 0.000 0.982 25 Q CA 4.192 59.995 55.803 0.000 0.000 0.850 25 Q CB 0.241 28.978 28.738 -0.001 0.000 0.901 25 Q HN 0.665 8.935 8.270 0.001 0.000 0.422 26 K N -1.746 118.652 120.400 -0.002 0.000 2.009 26 K HA -0.237 4.079 4.320 -0.007 0.000 0.210 26 K C 2.265 178.862 176.600 -0.005 0.000 1.049 26 K CA 3.377 59.661 56.287 -0.005 0.000 0.929 26 K CB -0.642 31.855 32.500 -0.005 0.000 0.714 26 K HN 0.179 8.429 8.250 -0.001 0.000 0.440 27 T N -0.089 114.464 114.554 -0.002 0.000 2.915 27 T HA -0.217 4.131 4.350 -0.004 0.000 0.269 27 T C 1.801 176.503 174.700 0.002 0.000 1.071 27 T CA 3.401 65.501 62.100 -0.000 0.000 1.132 27 T CB -0.481 68.389 68.868 0.005 0.000 0.878 27 T HN -0.365 7.875 8.240 0.000 0.000 0.479 28 K N 1.567 121.969 120.400 0.003 0.000 2.097 28 K HA -0.294 4.031 4.320 0.008 0.000 0.206 28 K C 2.240 178.842 176.600 0.003 0.000 1.049 28 K CA 2.654 58.944 56.287 0.005 0.000 0.933 28 K CB -0.329 32.174 32.500 0.004 0.000 0.717 28 K HN 0.078 8.110 8.250 0.002 0.220 0.442 29 E N -0.833 119.366 120.200 -0.002 0.000 2.153 29 E HA -0.307 4.292 4.350 -0.002 -0.250 0.194 29 E C 2.444 179.040 176.600 -0.007 0.000 0.988 29 E CA 2.653 59.050 56.400 -0.005 0.000 0.811 29 E CB -0.112 29.582 29.700 -0.010 0.000 0.746 29 E HN -0.326 7.930 8.360 -0.003 0.103 0.466 30 L N -0.193 121.024 121.223 -0.010 0.000 2.017 30 L HA -0.324 3.998 4.340 -0.030 0.000 0.208 30 L C 1.357 178.231 176.870 0.007 0.000 1.073 30 L CA 3.576 58.407 54.840 -0.015 0.000 0.745 30 L CB -0.426 41.620 42.059 -0.022 0.000 0.894 30 L HN -0.724 7.373 8.230 -0.008 0.129 0.432 31 S N -1.436 114.275 115.700 0.018 0.000 2.419 31 S HA -0.418 4.082 4.470 0.049 0.000 0.235 31 S C 2.303 176.924 174.600 0.035 0.000 1.019 31 S CA 3.493 61.714 58.200 0.034 0.000 0.982 31 S CB -0.685 62.532 63.200 0.028 0.000 0.789 31 S HN -0.292 8.025 8.310 0.012 0.000 0.490 32 N N 1.168 119.881 118.700 0.022 0.000 2.188 32 N HA -0.242 4.513 4.740 0.024 0.000 0.184 32 N C 2.179 177.705 175.510 0.027 0.000 1.018 32 N CA 3.265 56.327 53.050 0.020 0.000 0.858 32 N CB 0.033 38.525 38.487 0.009 0.000 0.989 32 N HN -0.508 7.730 8.380 0.013 0.150 0.426 33 L N -0.434 120.800 121.223 0.018 0.000 2.044 33 L HA -0.310 4.035 4.340 0.008 0.000 0.205 33 L C 1.493 178.407 176.870 0.074 0.000 1.075 33 L CA 3.003 57.851 54.840 0.014 0.000 0.747 33 L CB -0.324 41.715 42.059 -0.033 0.000 0.903 33 L HN -0.387 7.739 8.230 0.009 0.110 0.435 34 I N -0.555 120.077 120.570 0.103 0.000 2.226 34 I HA -0.664 3.703 4.170 0.329 0.000 0.245 34 I C 1.837 178.057 176.117 0.172 0.000 1.100 34 I CA 4.887 66.309 61.300 0.203 0.000 1.374 34 I CB -0.356 37.750 38.000 0.176 0.000 1.057 34 I HN 0.493 8.743 8.210 0.066 0.000 0.413 35 E N -1.763 118.497 120.200 0.101 0.000 2.171 35 E HA -0.449 3.939 4.350 0.063 0.000 0.197 35 E C 2.487 179.132 176.600 0.076 0.000 0.997 35 E CA 3.738 60.180 56.400 0.071 0.000 0.810 35 E CB -0.417 29.310 29.700 0.045 0.000 0.738 35 E HN 0.452 8.730 8.360 0.081 0.131 0.467 36 T N 0.716 115.326 114.554 0.093 0.000 2.851 36 T HA -0.151 4.238 4.350 0.064 0.000 0.262 36 T C 1.288 176.083 174.700 0.159 0.000 1.043 36 T CA 3.682 65.838 62.100 0.092 0.000 1.140 36 T CB -0.293 68.614 68.868 0.066 0.000 0.872 36 T HN -0.858 7.306 8.240 0.093 0.131 0.446 37 F N 3.315 123.262 119.950 -0.005 0.000 2.126 37 F HA -0.371 4.124 4.527 -0.053 0.000 0.299 37 F C 1.125 176.917 175.800 -0.014 0.000 1.096 37 F CA 1.841 59.830 58.000 -0.017 0.000 1.255 37 F CB -0.577 38.440 39.000 0.028 0.000 0.997 37 F HN 0.151 8.543 8.300 0.284 0.078 0.479 38 A N -2.353 120.495 122.820 0.047 0.000 1.908 38 A HA -0.474 3.748 4.320 -0.164 0.000 0.218 38 A C 1.417 178.969 177.584 -0.053 0.000 1.181 38 A CA 3.798 55.798 52.037 -0.062 0.000 0.627 38 A CB -1.021 17.975 19.000 -0.007 0.000 0.818 38 A HN 0.835 8.955 8.150 0.146 0.118 0.445 39 E N -1.432 118.767 120.200 -0.001 0.000 2.046 39 E HA -0.350 3.994 4.350 -0.011 0.000 0.190 39 E C 2.329 178.926 176.600 -0.005 0.000 0.982 39 E CA 2.848 59.247 56.400 -0.000 0.000 0.800 39 E CB -0.320 29.391 29.700 0.018 0.000 0.756 39 E HN -0.691 7.587 8.360 0.034 0.103 0.449 40 Q N -0.984 118.828 119.800 0.019 0.000 2.181 40 Q HA -0.353 4.002 4.340 0.024 0.000 0.205 40 Q C 2.658 178.640 176.000 -0.031 0.000 0.980 40 Q CA 2.993 58.810 55.803 0.024 0.000 0.862 40 Q CB -0.730 28.071 28.738 0.105 0.000 0.905 40 Q HN 0.716 8.897 8.270 0.055 0.122 0.429 41 S N 0.178 115.800 115.700 -0.131 0.000 2.348 41 S HA -0.329 4.065 4.470 -0.126 0.000 0.221 41 S C 1.819 176.387 174.600 -0.054 0.000 1.033 41 S CA 4.099 62.203 58.200 -0.158 0.000 1.010 41 S CB -0.279 62.748 63.200 -0.288 0.000 0.891 41 S HN 0.661 8.659 8.310 -0.152 0.221 0.442 42 R N -0.142 120.328 120.500 -0.051 0.000 2.120 42 R HA -0.163 4.437 4.340 -0.027 -0.276 0.234 42 R C 2.760 179.052 176.300 -0.014 0.000 1.123 42 R CA 1.353 57.437 56.100 -0.028 0.000 0.975 42 R CB -0.990 29.294 30.300 -0.026 0.000 0.866 42 R HN -0.610 7.622 8.270 -0.064 0.000 0.446 43 V N 1.984 121.893 119.914 -0.008 0.000 2.261 43 V HA -0.424 3.691 4.120 -0.009 0.000 0.246 43 V C 1.452 177.548 176.094 0.004 0.000 1.047 43 V CA 4.295 66.594 62.300 -0.002 0.000 1.015 43 V CB -0.387 31.440 31.823 0.006 0.000 0.642 43 V HN 0.278 8.340 8.190 -0.013 0.120 0.446 44 L N 0.197 121.442 121.223 0.038 0.000 2.013 44 L HA -0.448 3.920 4.340 0.047 0.000 0.212 44 L C 2.101 178.989 176.870 0.029 0.000 1.073 44 L CA 3.895 58.779 54.840 0.074 0.000 0.753 44 L CB -0.784 41.409 42.059 0.225 0.000 0.890 44 L HN 0.644 8.788 8.230 0.041 0.111 0.432 45 E N -2.397 117.820 120.200 0.029 0.000 2.204 45 E HA -0.389 3.977 4.350 0.026 0.000 0.195 45 E C 2.211 178.803 176.600 -0.013 0.000 0.990 45 E CA 3.117 59.524 56.400 0.012 0.000 0.821 45 E CB -0.482 29.221 29.700 0.006 0.000 0.750 45 E HN -0.193 8.186 8.360 0.032 0.000 0.477 46 K N 0.285 120.673 120.400 -0.020 0.000 2.007 46 K HA -0.240 4.064 4.320 -0.028 0.000 0.206 46 K C 2.517 179.085 176.600 -0.054 0.000 1.047 46 K CA 2.927 59.195 56.287 -0.031 0.000 0.937 46 K CB -0.264 32.221 32.500 -0.025 0.000 0.718 46 K HN -0.179 7.818 8.250 -0.013 0.245 0.438 47 E N -0.384 119.772 120.200 -0.073 0.000 2.150 47 E HA -0.190 4.099 4.350 -0.101 0.000 0.193 47 E C 2.583 179.063 176.600 -0.200 0.000 0.985 47 E CA 2.085 58.410 56.400 -0.125 0.000 0.814 47 E CB -0.598 29.020 29.700 -0.137 0.000 0.752 47 E HN 0.546 8.757 8.360 -0.056 0.116 0.466 48 C N -2.165 117.024 119.300 -0.184 0.000 2.450 48 C HA -0.206 4.013 4.460 -0.401 0.000 0.279 48 C C 1.464 176.424 174.990 -0.050 0.000 1.335 48 C CA 4.340 63.256 59.018 -0.170 0.000 1.749 48 C CB 0.191 27.931 27.740 0.001 0.000 1.963 48 C HN 0.694 8.720 8.230 -0.118 0.134 0.501 49 T N -0.197 114.332 114.554 -0.042 0.000 2.867 49 T HA -0.251 4.096 4.350 -0.005 0.000 0.268 49 T C 1.304 175.971 174.700 -0.055 0.000 1.057 49 T CA 3.536 65.618 62.100 -0.029 0.000 1.136 49 T CB -0.353 68.499 68.868 -0.026 0.000 0.874 49 T HN -0.104 7.894 8.240 -0.049 0.212 0.466 50 K N -1.096 119.260 120.400 -0.074 0.000 2.361 50 K HA -0.040 4.227 4.320 -0.088 0.000 0.196 50 K C 0.379 176.922 176.600 -0.094 0.000 1.039 50 K CA 1.302 57.539 56.287 -0.084 0.000 1.001 50 K CB -0.182 32.273 32.500 -0.073 0.000 0.795 50 K HN -0.772 7.313 8.250 -0.080 0.116 0.495 51 I N 2.013 122.533 120.570 -0.083 0.000 2.906 51 I HA -0.316 3.833 4.170 -0.035 0.000 0.301 51 I C 0.807 176.904 176.117 -0.033 0.000 1.221 51 I CA 1.983 63.267 61.300 -0.027 0.000 1.435 51 I CB -0.795 37.237 38.000 0.054 0.000 1.345 51 I HN -0.596 7.407 8.210 -0.099 0.148 0.558 52 G N 5.758 114.543 108.800 -0.025 0.000 2.203 52 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.263 52 G HA3 -0.404 3.525 3.960 -0.052 0.000 0.263 52 G C -0.796 173.807 174.900 -0.496 0.000 1.012 52 G CA 0.583 45.596 45.100 -0.144 0.000 0.749 52 G HN 0.630 8.931 8.290 0.018 0.000 0.512 53 S N 0.151 115.681 115.700 -0.284 0.000 2.389 53 S HA 0.281 4.543 4.470 -0.345 0.000 0.201 53 S C -0.450 174.063 174.600 -0.144 0.000 1.422 53 S CA -1.464 56.574 58.200 -0.269 0.000 1.216 53 S CB 0.109 63.163 63.200 -0.242 0.000 1.130 53 S HN -0.229 7.874 8.310 -0.171 0.104 0.465 54 K N 5.732 126.064 120.400 -0.113 0.000 10.883 54 K HA -0.384 3.905 4.320 -0.052 0.000 0.526 54 K C -0.290 176.281 176.600 -0.048 0.000 0.382 54 K CA 2.790 59.038 56.287 -0.065 0.000 1.943 54 K CB -1.823 30.642 32.500 -0.059 0.000 0.766 54 K HN 0.498 8.670 8.250 -0.131 0.000 1.214 55 R N -1.381 119.089 120.500 -0.051 0.000 2.241 55 R HA -0.114 4.210 4.340 -0.027 0.000 0.224 55 R C -0.140 176.143 176.300 -0.028 0.000 1.101 55 R CA 0.238 56.316 56.100 -0.037 0.000 0.995 55 R CB -0.171 30.103 30.300 -0.042 0.000 0.870 55 R HN 0.144 8.329 8.270 -0.063 0.047 0.463 56 D N -1.016 119.364 120.400 -0.034 0.000 2.659 56 D HA -0.262 4.375 4.640 -0.005 0.000 0.264 56 D C -0.943 175.368 176.300 0.019 0.000 1.329 56 D CA 0.718 54.714 54.000 -0.007 0.000 0.963 56 D CB -0.408 40.390 40.800 -0.004 0.000 1.136 56 D HN -0.217 7.951 8.370 -0.057 0.168 0.554 57 S N 0.097 115.815 115.700 0.030 0.000 2.540 57 S HA 0.152 4.650 4.470 0.047 0.000 0.275 57 S C 0.367 175.016 174.600 0.081 0.000 1.123 57 S CA -1.676 56.552 58.200 0.045 0.000 0.907 57 S CB 3.844 67.060 63.200 0.027 0.000 1.081 57 S HN -0.848 7.476 8.310 0.023 0.000 0.476 58 K N 3.483 123.947 120.400 0.106 0.000 2.089 58 K HA -0.449 4.000 4.320 0.216 0.000 0.210 58 K C 1.718 178.465 176.600 0.246 0.000 1.048 58 K CA 4.233 60.637 56.287 0.196 0.000 0.926 58 K CB -0.534 32.075 32.500 0.180 0.000 0.714 58 K HN 0.697 8.997 8.250 0.084 0.000 0.448 59 E N -2.140 118.132 120.200 0.120 0.000 2.153 59 E HA -0.259 4.145 4.350 0.090 0.000 0.194 59 E C 2.133 178.803 176.600 0.118 0.000 0.988 59 E CA 2.907 59.363 56.400 0.093 0.000 0.811 59 E CB -0.413 29.302 29.700 0.025 0.000 0.746 59 E HN 0.186 8.579 8.360 0.075 0.011 0.466 60 L N 0.100 121.373 121.223 0.083 0.000 1.988 60 L HA -0.215 4.140 4.340 0.026 0.000 0.207 60 L C 1.184 178.081 176.870 0.046 0.000 1.071 60 L CA 3.325 58.188 54.840 0.038 0.000 0.744 60 L CB -0.645 41.412 42.059 -0.003 0.000 0.893 60 L HN 0.029 8.156 8.230 0.076 0.149 0.433 61 R N -2.053 118.491 120.500 0.074 0.000 2.127 61 R HA -0.394 3.963 4.340 0.029 0.000 0.238 61 R C 2.568 178.917 176.300 0.080 0.000 1.134 61 R CA 2.962 59.112 56.100 0.084 0.000 0.975 61 R CB -1.356 29.022 30.300 0.130 0.000 0.865 61 R HN -0.417 7.908 8.270 0.091 0.000 0.447 62 Y N 1.261 121.593 120.300 0.054 0.000 2.153 62 Y HA -0.328 4.260 4.550 0.064 0.000 0.289 62 Y C 1.708 177.633 175.900 0.043 0.000 1.127 62 Y CA 4.120 62.250 58.100 0.051 0.000 1.131 62 Y CB 0.013 38.495 38.460 0.037 0.000 0.995 62 Y HN 0.430 8.772 8.280 0.305 0.121 0.505 63 K N 0.943 121.461 120.400 0.197 0.000 2.152 63 K HA -0.362 4.029 4.320 0.118 0.000 0.206 63 K C 2.485 179.132 176.600 0.078 0.000 1.048 63 K CA 3.266 59.620 56.287 0.111 0.000 0.933 63 K CB -0.415 32.126 32.500 0.068 0.000 0.721 63 K HN 0.276 8.524 8.250 0.205 0.126 0.447 64 I N 0.005 120.610 120.570 0.058 0.000 2.133 64 I HA -0.542 3.646 4.170 0.030 0.000 0.238 64 I C 1.333 177.514 176.117 0.107 0.000 1.074 64 I CA 4.501 65.827 61.300 0.043 0.000 1.342 64 I CB 0.293 38.257 38.000 -0.060 0.000 1.053 64 I HN 0.546 8.581 8.210 0.060 0.211 0.404 65 E N -2.987 117.278 120.200 0.109 0.000 2.299 65 E HA -0.148 4.287 4.350 0.142 0.000 0.193 65 E C 1.755 178.400 176.600 0.074 0.000 0.998 65 E CA 2.342 58.801 56.400 0.098 0.000 0.851 65 E CB 0.520 30.246 29.700 0.043 0.000 0.795 65 E HN -0.020 8.393 8.360 0.090 0.000 0.492 66 T N -5.817 108.788 114.554 0.084 0.000 3.040 66 T HA 0.017 4.416 4.350 0.082 0.000 0.250 66 T C 0.423 175.175 174.700 0.086 0.000 1.058 66 T CA 0.991 63.150 62.100 0.099 0.000 0.988 66 T CB 0.927 69.898 68.868 0.172 0.000 0.993 66 T HN 0.166 8.347 8.240 0.094 0.116 0.519 67 E N 0.246 120.493 120.200 0.079 0.000 2.879 67 E HA 0.071 4.452 4.350 0.052 0.000 0.206 67 E C 0.262 176.894 176.600 0.053 0.000 0.969 67 E CA 0.131 56.567 56.400 0.060 0.000 1.496 67 E CB 1.075 30.808 29.700 0.055 0.000 1.454 67 E HN -0.398 7.900 8.360 0.086 0.113 0.750 68 L N 1.491 122.751 121.223 0.063 0.000 1.932 68 L HA -0.175 4.192 4.340 0.046 0.000 0.213 68 L C 2.317 179.236 176.870 0.081 0.000 1.108 68 L CA 2.929 57.808 54.840 0.065 0.000 0.778 68 L CB 0.040 42.140 42.059 0.068 0.000 0.891 68 L HN 0.260 8.342 8.230 0.068 0.189 0.436 69 I N -1.392 119.273 120.570 0.158 0.000 2.121 69 I HA -0.459 3.861 4.170 0.250 0.000 0.243 69 I C -0.983 175.206 176.117 0.120 0.000 1.047 69 I CA 6.353 67.792 61.300 0.232 0.000 1.308 69 I CB -2.938 35.267 38.000 0.342 0.000 1.015 69 I HN 0.091 8.409 8.210 0.179 0.000 0.410 70 P HA -0.288 4.171 4.420 0.065 0.000 0.216 70 P C 1.581 178.890 177.300 0.014 0.000 1.150 70 P CA 3.128 66.262 63.100 0.058 0.000 0.843 70 P CB -0.780 30.953 31.700 0.055 0.000 0.787 71 N N -1.385 117.319 118.700 0.007 0.000 2.290 71 N HA -0.075 4.649 4.740 -0.027 0.000 0.179 71 N C 2.266 177.736 175.510 -0.068 0.000 1.016 71 N CA 2.313 55.351 53.050 -0.020 0.000 0.871 71 N CB -0.117 38.371 38.487 0.001 0.000 0.987 71 N HN 0.245 8.516 8.380 0.028 0.126 0.431 72 C N 0.080 119.334 119.300 -0.077 0.000 2.436 72 C HA -0.294 4.172 4.460 0.009 0.000 0.277 72 C C 1.706 176.475 174.990 -0.369 0.000 1.241 72 C CA 3.915 62.856 59.018 -0.129 0.000 1.721 72 C CB -1.690 25.889 27.740 -0.268 0.000 2.043 72 C HN 0.755 8.766 8.230 -0.040 0.195 0.472 73 T N 0.426 114.827 114.554 -0.256 0.000 2.777 73 T HA -0.302 3.937 4.350 -0.185 0.000 0.266 73 T C 2.024 176.623 174.700 -0.168 0.000 1.040 73 T CA 4.524 66.539 62.100 -0.142 0.000 1.141 73 T CB -0.346 68.582 68.868 0.100 0.000 0.868 73 T HN 0.533 8.565 8.240 -0.161 0.112 0.444 74 S N 1.621 117.248 115.700 -0.120 0.000 2.400 74 S HA -0.284 4.141 4.470 -0.076 0.000 0.232 74 S C 2.371 176.869 174.600 -0.170 0.000 1.025 74 S CA 4.040 62.178 58.200 -0.104 0.000 0.993 74 S CB -0.441 62.722 63.200 -0.062 0.000 0.808 74 S HN -0.538 7.720 8.310 -0.087 0.000 0.478 75 V N 0.954 120.710 119.914 -0.264 0.000 2.626 75 V HA -0.355 3.643 4.120 -0.203 0.000 0.252 75 V C 0.993 176.824 176.094 -0.439 0.000 1.067 75 V CA 3.167 65.273 62.300 -0.323 0.000 1.081 75 V CB -0.045 31.576 31.823 -0.336 0.000 0.686 75 V HN -0.123 7.678 8.190 -0.273 0.225 0.468 76 R N -0.123 120.053 120.500 -0.541 0.000 2.061 76 R HA -0.362 3.758 4.340 -0.367 0.000 0.230 76 R C 1.974 178.107 176.300 -0.278 0.000 1.140 76 R CA 4.051 59.941 56.100 -0.350 0.000 0.940 76 R CB -0.574 29.700 30.300 -0.043 0.000 0.839 76 R HN -0.033 7.736 8.270 -0.546 0.174 0.429 77 D N -1.339 118.960 120.400 -0.169 0.000 2.172 77 D HA -0.303 4.273 4.640 -0.105 0.000 0.196 77 D C 2.330 178.539 176.300 -0.152 0.000 0.999 77 D CA 3.737 57.662 54.000 -0.125 0.000 0.856 77 D CB -0.263 40.493 40.800 -0.073 0.000 0.934 77 D HN -0.279 8.004 8.370 -0.145 0.000 0.453 78 K N -1.832 118.467 120.400 -0.169 0.000 2.057 78 K HA -0.204 4.050 4.320 -0.110 0.000 0.206 78 K C 2.635 179.128 176.600 -0.179 0.000 1.050 78 K CA 2.991 59.191 56.287 -0.144 0.000 0.935 78 K CB -0.021 32.404 32.500 -0.125 0.000 0.715 78 K HN -0.658 7.370 8.250 -0.185 0.111 0.439 79 I N -0.065 120.341 120.570 -0.272 0.000 2.286 79 I HA -0.447 3.590 4.170 -0.222 0.000 0.245 79 I C 1.106 176.967 176.117 -0.427 0.000 1.104 79 I CA 3.380 64.472 61.300 -0.347 0.000 1.397 79 I CB 0.171 37.894 38.000 -0.461 0.000 1.072 79 I HN -0.416 7.512 8.210 -0.301 0.101 0.417 80 E N -2.903 116.986 120.200 -0.518 0.000 2.150 80 E HA -0.312 3.784 4.350 -0.423 0.000 0.193 80 E C 1.537 178.066 176.600 -0.118 0.000 0.985 80 E CA 2.188 58.377 56.400 -0.352 0.000 0.814 80 E CB 0.029 29.574 29.700 -0.259 0.000 0.752 80 E HN 0.327 8.237 8.360 -0.536 0.127 0.466 81 S N -1.952 113.675 115.700 -0.122 0.000 2.382 81 S HA -0.236 4.206 4.470 -0.047 0.000 0.228 81 S C 0.090 174.661 174.600 -0.049 0.000 1.027 81 S CA 2.128 60.287 58.200 -0.068 0.000 0.991 81 S CB 0.237 63.395 63.200 -0.070 0.000 0.823 81 S HN -0.122 7.874 8.310 -0.166 0.214 0.469 82 N N 1.948 120.607 118.700 -0.068 0.000 2.421 82 N HA -0.063 4.658 4.740 -0.031 0.000 0.260 82 N C 0.828 176.339 175.510 0.001 0.000 1.173 82 N CA -0.530 52.495 53.050 -0.042 0.000 0.960 82 N CB -0.348 38.103 38.487 -0.060 0.000 1.273 82 N HN -0.932 7.265 8.380 -0.110 0.117 0.497 83 I N 7.426 128.011 120.570 0.025 0.000 2.381 83 I HA -0.417 3.843 4.170 0.150 0.000 0.255 83 I C 0.979 177.149 176.117 0.088 0.000 1.140 83 I CA 1.880 63.223 61.300 0.073 0.000 1.404 83 I CB 0.237 38.245 38.000 0.013 0.000 1.075 83 I HN -0.150 8.060 8.210 0.001 0.000 0.433 84 L N -1.825 119.419 121.223 0.035 0.000 2.263 84 L HA -0.421 3.938 4.340 0.032 0.000 0.216 84 L C 1.880 178.763 176.870 0.020 0.000 1.111 84 L CA 2.755 57.610 54.840 0.025 0.000 0.773 84 L CB -0.417 41.645 42.059 0.006 0.000 0.906 84 L HN -0.627 7.575 8.230 0.016 0.037 0.439 85 I N -0.925 119.643 120.570 -0.004 0.000 2.394 85 I HA -0.519 3.620 4.170 -0.050 0.000 0.251 85 I C 0.626 176.680 176.117 -0.105 0.000 1.136 85 I CA 2.483 63.735 61.300 -0.080 0.000 1.425 85 I CB 0.290 38.162 38.000 -0.213 0.000 1.079 85 I HN 0.601 8.642 8.210 0.005 0.173 0.425 86 H N -2.723 116.343 119.070 -0.008 0.000 2.497 86 H HA -0.046 4.528 4.556 0.030 0.000 0.282 86 H C 1.467 176.804 175.328 0.014 0.000 1.003 86 H CA 2.685 58.739 56.048 0.011 0.000 1.307 86 H CB 0.366 30.129 29.762 0.002 0.000 1.437 86 H HN 0.020 8.265 8.280 0.187 0.147 0.544 87 Q N -2.359 117.511 119.800 0.117 0.000 2.062 87 Q HA -0.073 4.310 4.340 0.071 0.000 0.196 87 Q C 0.564 176.591 176.000 0.045 0.000 0.967 87 Q CA 1.723 57.567 55.803 0.068 0.000 0.832 87 Q CB 1.148 29.915 28.738 0.049 0.000 0.899 87 Q HN -0.563 7.674 8.270 0.116 0.103 0.442 88 N N 0.707 119.427 118.700 0.034 0.000 2.402 88 N HA 0.020 4.775 4.740 0.025 0.000 0.252 88 N C 0.992 176.517 175.510 0.025 0.000 1.118 88 N CA -0.161 52.904 53.050 0.025 0.000 0.945 88 N CB 0.120 38.619 38.487 0.020 0.000 1.147 88 N HN 0.073 8.354 8.380 0.033 0.119 0.495 89 G N 4.359 113.175 108.800 0.027 0.000 2.446 89 G HA2 -0.356 3.621 3.960 0.028 0.000 0.217 89 G HA3 -0.356 3.620 3.960 0.025 0.000 0.217 89 G C 0.900 175.816 174.900 0.027 0.000 1.168 89 G CA 2.083 47.199 45.100 0.027 0.000 0.771 89 G HN 0.444 8.750 8.290 0.026 0.000 0.551 90 K N 1.687 122.102 120.400 0.025 0.000 1.969 90 K HA -0.304 4.030 4.320 0.024 0.000 0.216 90 K C 2.253 178.874 176.600 0.036 0.000 1.048 90 K CA 2.746 59.048 56.287 0.026 0.000 0.948 90 K CB -0.564 31.949 32.500 0.023 0.000 0.726 90 K HN -0.217 8.047 8.250 0.023 0.000 0.442 91 L N -1.538 119.708 121.223 0.037 0.000 2.081 91 L HA -0.297 4.288 4.340 0.060 -0.209 0.212 91 L C 2.080 178.996 176.870 0.076 0.000 1.080 91 L CA 2.842 57.714 54.840 0.052 0.000 0.754 91 L CB -0.406 41.676 42.059 0.037 0.000 0.893 91 L HN -0.242 8.006 8.230 0.030 0.000 0.433 92 S N -1.619 114.111 115.700 0.050 0.000 2.380 92 S HA -0.405 4.161 4.470 0.041 -0.071 0.229 92 S C 1.624 176.291 174.600 0.112 0.000 1.043 92 S CA 3.251 61.484 58.200 0.055 0.000 1.038 92 S CB -0.278 62.928 63.200 0.011 0.000 0.872 92 S HN 0.158 8.376 8.310 0.033 0.112 0.456 93 A N -0.297 122.566 122.820 0.072 0.000 1.970 93 A HA -0.119 4.225 4.320 0.040 0.000 0.216 93 A C 1.254 178.872 177.584 0.058 0.000 1.170 93 A CA 2.953 55.020 52.037 0.050 0.000 0.645 93 A CB -0.818 18.199 19.000 0.027 0.000 0.816 93 A HN -0.308 7.761 8.150 0.055 0.114 0.447 94 D N 0.467 120.920 120.400 0.087 0.000 2.182 94 D HA -0.350 4.323 4.640 0.056 0.000 0.193 94 D C 2.088 178.471 176.300 0.140 0.000 0.999 94 D CA 4.117 58.176 54.000 0.098 0.000 0.850 94 D CB -0.330 40.538 40.800 0.113 0.000 0.994 94 D HN -0.878 7.426 8.370 0.085 0.118 0.450 95 F N 0.123 120.122 119.950 0.082 0.000 2.126 95 F HA -0.386 4.309 4.527 0.280 0.000 0.299 95 F C 1.038 176.937 175.800 0.166 0.000 1.096 95 F CA 3.244 61.353 58.000 0.180 0.000 1.255 95 F CB -0.115 38.969 39.000 0.140 0.000 0.997 95 F HN -0.729 7.792 8.300 0.369 0.000 0.479 96 K N -0.856 119.358 120.400 -0.310 0.000 2.074 96 K HA -0.537 3.271 4.320 -0.854 0.000 0.209 96 K C 2.635 179.059 176.600 -0.293 0.000 1.048 96 K CA 3.906 59.931 56.287 -0.435 0.000 0.926 96 K CB -0.455 31.989 32.500 -0.092 0.000 0.713 96 K HN -0.610 7.738 8.250 0.163 0.000 0.444 97 N N -0.212 118.391 118.700 -0.162 0.000 2.216 97 N HA -0.248 4.425 4.740 -0.112 0.000 0.183 97 N C 2.221 177.625 175.510 -0.176 0.000 1.017 97 N CA 3.220 56.195 53.050 -0.126 0.000 0.861 97 N CB 0.003 38.446 38.487 -0.073 0.000 0.986 97 N HN 0.034 8.256 8.380 -0.099 0.098 0.428 98 L N 0.060 121.144 121.223 -0.231 0.000 2.007 98 L HA -0.308 3.802 4.340 -0.383 0.000 0.205 98 L C 1.808 178.389 176.870 -0.481 0.000 1.073 98 L CA 3.632 58.206 54.840 -0.444 0.000 0.744 98 L CB -0.303 41.402 42.059 -0.590 0.000 0.898 98 L HN -0.437 7.590 8.230 -0.173 0.099 0.435 99 K N -2.827 117.446 120.400 -0.211 0.000 2.103 99 K HA -0.357 4.330 4.320 0.611 0.000 0.207 99 K C 2.574 179.203 176.600 0.047 0.000 1.048 99 K CA 3.477 59.865 56.287 0.170 0.000 0.930 99 K CB -0.972 31.482 32.500 -0.077 0.000 0.716 99 K HN 0.660 8.664 8.250 -0.228 0.109 0.444 100 T N 2.100 116.585 114.554 -0.115 0.000 2.668 100 T HA -0.358 3.954 4.350 -0.064 0.000 0.262 100 T C 1.306 175.963 174.700 -0.070 0.000 1.045 100 T CA 4.973 67.021 62.100 -0.086 0.000 1.152 100 T CB -0.111 68.695 68.868 -0.104 0.000 0.864 100 T HN -0.229 7.868 8.240 -0.211 0.017 0.419 101 K N 2.258 122.605 120.400 -0.088 0.000 2.097 101 K HA -0.278 4.004 4.320 -0.063 0.000 0.206 101 K C 2.135 178.711 176.600 -0.039 0.000 1.049 101 K CA 2.837 59.080 56.287 -0.072 0.000 0.933 101 K CB -0.485 31.960 32.500 -0.091 0.000 0.717 101 K HN -0.003 8.057 8.250 -0.120 0.117 0.442 102 Y N 1.369 121.570 120.300 -0.165 0.000 2.224 102 Y HA -0.392 4.097 4.550 -0.102 0.000 0.289 102 Y C 1.331 177.224 175.900 -0.010 0.000 1.146 102 Y CA 2.487 60.525 58.100 -0.104 0.000 1.182 102 Y CB -0.145 38.241 38.460 -0.124 0.000 0.983 102 Y HN 0.554 8.696 8.280 -0.011 0.131 0.524 103 Q N -1.309 118.307 119.800 -0.307 0.000 2.124 103 Q HA -0.380 3.844 4.340 -0.606 -0.248 0.202 103 Q C 2.811 178.672 176.000 -0.232 0.000 0.977 103 Q CA 3.392 58.980 55.803 -0.359 0.000 0.850 103 Q CB -0.272 28.366 28.738 -0.167 0.000 0.901 103 Q HN -0.320 7.786 8.270 -0.094 0.108 0.429 104 S N 0.503 116.121 115.700 -0.136 0.000 2.382 104 S HA -0.376 4.046 4.470 -0.080 0.000 0.228 104 S C 1.970 176.534 174.600 -0.061 0.000 1.027 104 S CA 3.692 61.843 58.200 -0.082 0.000 0.991 104 S CB -0.273 62.896 63.200 -0.053 0.000 0.823 104 S HN -0.697 7.445 8.310 -0.116 0.098 0.469 105 L N 0.956 122.146 121.223 -0.054 0.000 1.994 105 L HA -0.437 3.930 4.340 0.045 0.000 0.208 105 L C 1.818 178.728 176.870 0.067 0.000 1.071 105 L CA 3.116 57.971 54.840 0.025 0.000 0.745 105 L CB -0.559 41.544 42.059 0.073 0.000 0.892 105 L HN -0.568 7.505 8.230 -0.079 0.109 0.431 106 Q N -2.433 117.335 119.800 -0.053 0.000 2.096 106 Q HA -0.391 4.079 4.340 0.217 0.000 0.204 106 Q C 3.102 179.019 176.000 -0.139 0.000 0.982 106 Q CA 2.845 58.620 55.803 -0.046 0.000 0.850 106 Q CB -0.551 28.049 28.738 -0.230 0.000 0.901 106 Q HN -0.157 7.983 8.270 -0.215 0.000 0.422 107 Q N -0.181 119.544 119.800 -0.125 0.000 2.016 107 Q HA -0.273 3.980 4.340 -0.146 0.000 0.200 107 Q C 2.749 178.708 176.000 -0.069 0.000 0.978 107 Q CA 2.863 58.598 55.803 -0.113 0.000 0.833 107 Q CB -0.381 28.303 28.738 -0.091 0.000 0.895 107 Q HN -0.246 7.935 8.270 -0.133 0.009 0.427 108 S N -0.075 115.618 115.700 -0.012 0.000 2.382 108 S HA -0.224 4.479 4.470 0.017 -0.223 0.228 108 S C 2.060 176.719 174.600 0.098 0.000 1.027 108 S CA 3.207 61.428 58.200 0.036 0.000 0.991 108 S CB 0.042 63.271 63.200 0.048 0.000 0.823 108 S HN 0.278 8.471 8.310 -0.015 0.109 0.469 109 Y N 1.551 121.854 120.300 0.005 0.000 2.269 109 Y HA -0.088 4.491 4.550 0.048 0.000 0.294 109 Y C 1.048 176.964 175.900 0.026 0.000 1.120 109 Y CA 1.267 59.383 58.100 0.026 0.000 1.159 109 Y CB -0.191 38.282 38.460 0.021 0.000 1.024 109 Y HN 0.177 8.539 8.280 0.165 0.016 0.532 110 N N 0.266 118.585 118.700 -0.635 0.000 2.094 110 N HA -0.471 3.677 4.740 -0.988 0.000 0.191 110 N C 2.358 177.716 175.510 -0.252 0.000 1.023 110 N CA 3.630 56.300 53.050 -0.634 0.000 0.857 110 N CB -0.409 37.811 38.487 -0.444 0.000 1.013 110 N HN 0.359 8.326 8.380 -0.479 0.125 0.426 111 Q N -1.365 118.355 119.800 -0.133 0.000 1.990 111 Q HA -0.302 3.987 4.340 -0.085 0.000 0.200 111 Q C 2.133 178.124 176.000 -0.015 0.000 0.980 111 Q CA 2.861 58.623 55.803 -0.067 0.000 0.832 111 Q CB -0.575 28.136 28.738 -0.045 0.000 0.897 111 Q HN -0.216 7.972 8.270 -0.128 0.006 0.427 112 R N 0.389 120.935 120.500 0.077 0.000 2.119 112 R HA -0.413 4.017 4.340 0.150 0.000 0.246 112 R C 2.432 178.888 176.300 0.261 0.000 1.146 112 R CA 3.259 59.497 56.100 0.229 0.000 0.962 112 R CB 0.016 30.534 30.300 0.364 0.000 0.863 112 R HN -0.634 7.683 8.270 0.079 0.000 0.442 113 K N -2.269 118.256 120.400 0.209 0.000 2.209 113 K HA -0.246 4.241 4.320 0.278 0.000 0.204 113 K C 2.424 179.079 176.600 0.091 0.000 1.048 113 K CA 2.907 59.314 56.287 0.200 0.000 0.940 113 K CB -0.603 32.017 32.500 0.200 0.000 0.729 113 K HN 0.548 8.775 8.250 0.162 0.121 0.451 114 S N 0.026 115.733 115.700 0.011 0.000 2.478 114 S HA -0.102 4.360 4.470 -0.013 0.000 0.222 114 S C 1.121 175.683 174.600 -0.064 0.000 1.008 114 S CA 2.881 61.063 58.200 -0.029 0.000 0.928 114 S CB 0.266 63.431 63.200 -0.058 0.000 0.781 114 S HN -0.045 8.094 8.310 -0.004 0.168 0.518 115 L N -3.564 117.584 121.223 -0.125 0.000 2.354 115 L HA 0.060 4.263 4.340 -0.228 0.000 0.212 115 L C 0.440 177.070 176.870 -0.400 0.000 1.091 115 L CA 1.750 56.404 54.840 -0.311 0.000 0.828 115 L CB 0.691 42.456 42.059 -0.491 0.000 0.973 115 L HN -0.533 7.499 8.230 -0.082 0.149 0.461 116 F N -1.740 118.225 119.950 0.025 0.000 2.461 116 F HA 0.421 4.961 4.527 0.023 0.000 0.321 116 F C -2.331 173.490 175.800 0.034 0.000 1.203 116 F CA -2.822 55.195 58.000 0.029 0.000 1.238 116 F CB -0.932 38.090 39.000 0.037 0.000 1.528 116 F HN 0.091 8.316 8.300 0.052 0.107 0.554 117 P HA -0.004 4.478 4.420 0.104 0.000 0.271 117 P C -0.925 176.440 177.300 0.109 0.000 1.216 117 P CA -0.423 62.739 63.100 0.104 0.000 0.776 117 P CB 0.672 32.406 31.700 0.056 0.000 0.881 118 L N 1.530 122.809 121.223 0.094 0.000 2.395 118 L HA 0.203 4.592 4.340 0.082 0.000 0.269 118 L C 0.375 177.282 176.870 0.062 0.000 1.133 118 L CA 0.329 55.216 54.840 0.079 0.000 0.812 118 L CB -0.135 41.969 42.059 0.076 0.000 1.125 118 L HN 0.181 8.467 8.230 0.092 0.000 0.452 119 K N 0.000 120.432 120.400 0.053 0.000 2.780 119 K HA 0.000 4.344 4.320 0.039 0.000 0.191 119 K CA 0.000 56.312 56.287 0.041 0.000 0.838 119 K CB 0.000 32.524 32.500 0.040 0.000 1.064 119 K HN 0.000 8.282 8.250 0.053 0.000 0.543