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 2kay_1_A DATA FIRST_RESID 1 DATA SEQUENCE METPLEKALT TMVTTFHKYS GREGSKLTLS RKELKELIKK ELCLGEMKES DATA SEQUENCE SIDDLMKSLD KNSDQEIDFK EYSVFLTMLC MAYNDFFLED NK 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 4.478 4.480 -0.004 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 1.014 121.211 120.200 -0.006 0.000 2.321 2 E HA 0.385 4.905 4.350 -0.007 -0.174 0.281 2 E C -0.735 175.861 176.600 -0.007 0.000 0.910 2 E CA -0.829 55.567 56.400 -0.006 0.000 0.770 2 E CB 2.308 32.005 29.700 -0.004 0.000 1.225 2 E HN 0.203 8.559 8.360 -0.005 0.000 0.417 3 T N 0.125 114.673 114.554 -0.010 0.000 2.766 3 T HA 0.151 4.494 4.350 -0.012 0.000 0.295 3 T C -0.166 174.527 174.700 -0.013 0.000 1.024 3 T CA -1.878 60.215 62.100 -0.012 0.000 1.018 3 T CB 0.119 68.977 68.868 -0.016 0.000 1.002 3 T HN 0.352 8.959 8.240 -0.010 -0.373 0.532 4 P HA -0.109 4.302 4.420 -0.015 0.000 0.222 4 P C 0.376 177.662 177.300 -0.023 0.000 1.147 4 P CA 2.235 65.324 63.100 -0.019 0.000 0.790 4 P CB -0.151 31.535 31.700 -0.023 0.000 0.780 5 L N -1.174 120.034 121.223 -0.025 0.000 2.095 5 L HA -0.140 4.179 4.340 -0.034 0.000 0.204 5 L C 1.647 178.507 176.870 -0.018 0.000 1.080 5 L CA 2.368 57.191 54.840 -0.028 0.000 0.759 5 L CB -0.561 41.479 42.059 -0.032 0.000 0.914 5 L HN -0.634 7.540 8.230 -0.023 0.042 0.439 6 E N -0.497 119.695 120.200 -0.013 0.000 2.110 6 E HA -0.442 3.904 4.350 -0.006 0.000 0.193 6 E C 2.557 179.158 176.600 0.002 0.000 0.988 6 E CA 3.870 60.266 56.400 -0.006 0.000 0.804 6 E CB -0.376 29.320 29.700 -0.007 0.000 0.745 6 E HN 0.136 8.487 8.360 -0.015 0.000 0.458 7 K N -1.421 118.978 120.400 -0.000 0.000 2.148 7 K HA -0.327 4.001 4.320 0.013 0.000 0.204 7 K C 1.931 178.536 176.600 0.009 0.000 1.050 7 K CA 3.430 59.721 56.287 0.006 0.000 0.942 7 K CB -0.304 32.196 32.500 0.000 0.000 0.724 7 K HN 0.024 8.270 8.250 -0.006 0.000 0.446 8 A N 1.073 123.892 122.820 -0.003 0.000 1.858 8 A HA -0.244 4.073 4.320 -0.006 0.000 0.216 8 A C 1.917 179.511 177.584 0.018 0.000 1.190 8 A CA 3.119 55.152 52.037 -0.006 0.000 0.617 8 A CB -0.773 18.208 19.000 -0.032 0.000 0.827 8 A HN -0.298 7.654 8.150 -0.011 0.192 0.443 9 L N -2.090 119.144 121.223 0.018 0.000 2.042 9 L HA -0.376 3.995 4.340 0.052 0.000 0.210 9 L C 2.653 179.568 176.870 0.076 0.000 1.076 9 L CA 2.911 57.776 54.840 0.041 0.000 0.749 9 L CB -0.515 41.553 42.059 0.016 0.000 0.893 9 L HN 0.473 8.705 8.230 0.003 0.000 0.432 10 T N 0.738 115.327 114.554 0.059 0.000 2.720 10 T HA -0.344 4.056 4.350 0.084 0.000 0.268 10 T C 2.417 177.176 174.700 0.099 0.000 1.037 10 T CA 5.228 67.372 62.100 0.073 0.000 1.144 10 T CB -0.581 68.314 68.868 0.045 0.000 0.864 10 T HN 0.481 8.632 8.240 0.036 0.111 0.444 11 T N 5.331 119.935 114.554 0.084 0.000 2.821 11 T HA -0.266 4.142 4.350 0.097 0.000 0.267 11 T C 1.411 176.197 174.700 0.143 0.000 1.046 11 T CA 4.705 66.862 62.100 0.094 0.000 1.139 11 T CB -0.482 68.420 68.868 0.056 0.000 0.871 11 T HN -0.155 8.030 8.240 0.060 0.092 0.454 12 M N 1.921 121.616 119.600 0.160 0.000 2.117 12 M HA -0.332 4.306 4.480 0.263 0.000 0.262 12 M C 2.815 179.337 176.300 0.369 0.000 1.065 12 M CA 4.619 60.069 55.300 0.250 0.000 1.114 12 M CB 0.055 32.778 32.600 0.204 0.000 1.361 12 M HN -0.057 8.304 8.290 0.118 0.000 0.408 13 V N -0.751 119.370 119.914 0.345 0.000 2.515 13 V HA -0.592 3.920 4.120 0.654 0.000 0.250 13 V C 1.925 178.234 176.094 0.358 0.000 1.058 13 V CA 4.600 67.158 62.300 0.430 0.000 1.064 13 V CB -0.549 31.457 31.823 0.305 0.000 0.675 13 V HN 0.536 8.878 8.190 0.253 0.000 0.461 14 T N 2.747 117.450 114.554 0.249 0.000 2.698 14 T HA -0.217 4.245 4.350 0.186 0.000 0.260 14 T C 2.101 176.942 174.700 0.235 0.000 1.044 14 T CA 5.265 67.486 62.100 0.202 0.000 1.149 14 T CB -0.240 68.715 68.868 0.144 0.000 0.864 14 T HN 0.099 8.245 8.240 0.215 0.224 0.419 15 T N 2.414 117.102 114.554 0.223 0.000 2.867 15 T HA -0.308 4.235 4.350 0.322 0.000 0.268 15 T C 1.708 176.517 174.700 0.182 0.000 1.057 15 T CA 3.669 65.888 62.100 0.200 0.000 1.136 15 T CB -0.523 68.373 68.868 0.047 0.000 0.874 15 T HN 0.124 8.487 8.240 0.206 0.000 0.466 16 F N 3.743 123.692 119.950 -0.002 0.000 2.039 16 F HA -0.371 3.907 4.527 -0.416 0.000 0.294 16 F C 1.361 177.095 175.800 -0.109 0.000 1.130 16 F CA 3.944 61.788 58.000 -0.260 0.000 1.189 16 F CB 0.172 38.840 39.000 -0.552 0.000 0.983 16 F HN -0.562 7.932 8.300 0.344 0.012 0.471 17 H N 0.605 119.707 119.070 0.053 0.000 2.387 17 H HA -0.370 4.102 4.556 -0.139 0.000 0.299 17 H C 2.380 177.674 175.328 -0.057 0.000 1.099 17 H CA 3.852 59.890 56.048 -0.016 0.000 1.315 17 H CB 0.465 30.307 29.762 0.134 0.000 1.380 17 H HN 0.144 8.585 8.280 0.449 0.108 0.513 18 K N -0.977 119.527 120.400 0.174 0.000 2.002 18 K HA -0.334 4.023 4.320 0.062 0.000 0.209 18 K C 2.500 179.088 176.600 -0.021 0.000 1.048 18 K CA 3.065 59.408 56.287 0.093 0.000 0.930 18 K CB -0.097 32.492 32.500 0.149 0.000 0.714 18 K HN -0.228 8.161 8.250 0.231 0.000 0.438 19 Y N -3.324 116.886 120.300 -0.149 0.000 2.457 19 Y HA -0.071 4.398 4.550 -0.135 0.000 0.292 19 Y C 2.093 177.802 175.900 -0.318 0.000 1.125 19 Y CA 1.831 59.814 58.100 -0.195 0.000 1.254 19 Y CB 0.244 38.603 38.460 -0.168 0.000 1.012 19 Y HN -0.446 8.047 8.280 0.355 0.000 0.555 20 S N 0.356 115.841 115.700 -0.358 0.000 2.474 20 S HA -0.156 4.182 4.470 -0.535 -0.189 0.235 20 S C 2.067 176.466 174.600 -0.335 0.000 0.997 20 S CA 2.220 60.093 58.200 -0.545 0.000 0.949 20 S CB -0.322 62.278 63.200 -1.000 0.000 0.766 20 S HN 0.475 8.459 8.310 -0.373 0.103 0.517 21 G N -0.565 108.103 108.800 -0.221 0.000 2.985 21 G HA2 0.025 3.904 3.960 -0.136 0.000 0.209 21 G HA3 0.025 nan 3.960 nan 0.000 0.209 21 G C 0.247 175.069 174.900 -0.130 0.000 1.165 21 G CA 0.072 45.088 45.100 -0.139 0.000 0.776 21 G HN -0.400 7.635 8.290 -0.195 0.138 0.541 22 R N -1.264 119.146 120.500 -0.151 0.000 2.148 22 R HA -0.085 4.176 4.340 -0.132 0.000 0.223 22 R C 0.103 176.341 176.300 -0.103 0.000 1.088 22 R CA 1.341 57.361 56.100 -0.133 0.000 0.985 22 R CB 0.733 30.951 30.300 -0.136 0.000 0.880 22 R HN -0.393 7.667 8.270 -0.171 0.107 0.451 23 E N -4.901 115.235 120.200 -0.107 0.000 2.435 23 E HA 0.034 4.340 4.350 -0.073 0.000 0.277 23 E C -1.804 174.739 176.600 -0.096 0.000 1.106 23 E CA -1.046 55.301 56.400 -0.088 0.000 0.868 23 E CB 2.523 32.177 29.700 -0.076 0.000 1.454 23 E HN -0.349 8.221 8.360 -0.133 -0.290 0.452 24 G N 0.049 108.804 108.800 -0.075 0.000 2.582 24 G HA2 -0.338 3.589 3.960 -0.054 0.000 0.288 24 G HA3 -0.338 nan 3.960 nan 0.000 0.288 24 G C -1.227 173.630 174.900 -0.072 0.000 1.247 24 G CA 0.094 45.152 45.100 -0.070 0.000 0.972 24 G HN 0.008 8.261 8.290 -0.062 0.000 0.557 25 S N 1.700 117.354 115.700 -0.075 0.000 2.593 25 S HA 0.014 4.448 4.470 -0.061 0.000 0.269 25 S C 1.378 175.898 174.600 -0.133 0.000 1.334 25 S CA -0.954 57.199 58.200 -0.079 0.000 1.015 25 S CB 0.716 63.883 63.200 -0.055 0.000 0.912 25 S HN 0.136 8.773 8.310 -0.073 -0.371 0.541 26 K N 4.976 125.298 120.400 -0.131 0.000 2.439 26 K HA -0.119 4.165 4.320 -0.219 -0.094 0.197 26 K C 0.008 176.381 176.600 -0.378 0.000 1.041 26 K CA 2.010 58.174 56.287 -0.205 0.000 0.970 26 K CB -0.188 32.256 32.500 -0.095 0.000 0.773 26 K HN 0.547 8.747 8.250 -0.084 0.000 0.479 27 L N -6.395 114.680 121.223 -0.247 0.000 2.590 27 L HA 0.186 4.362 4.340 -0.274 0.000 0.227 27 L C -0.347 176.429 176.870 -0.156 0.000 1.099 27 L CA -0.601 54.135 54.840 -0.173 0.000 0.872 27 L CB 0.403 42.473 42.059 0.017 0.000 1.088 27 L HN -0.799 7.279 8.230 -0.150 0.062 0.479 28 T N -2.586 111.835 114.554 -0.221 0.000 2.855 28 T HA 0.276 4.762 4.350 -0.120 -0.209 0.281 28 T C -0.583 173.898 174.700 -0.366 0.000 1.007 28 T CA -1.780 60.196 62.100 -0.206 0.000 1.009 28 T CB 2.747 71.558 68.868 -0.094 0.000 0.983 28 T HN -0.805 7.189 8.240 -0.210 0.120 0.455 29 L N 4.964 125.964 121.223 -0.371 0.000 2.270 29 L HA 0.236 4.503 4.340 -0.325 -0.122 0.286 29 L C 0.174 176.951 176.870 -0.154 0.000 1.059 29 L CA -1.101 53.553 54.840 -0.310 0.000 0.839 29 L CB -0.630 41.232 42.059 -0.329 0.000 1.221 29 L HN 0.518 8.501 8.230 -0.237 0.104 0.431 30 S N 5.160 120.785 115.700 -0.126 0.000 2.572 30 S HA 0.013 4.654 4.470 -0.065 -0.210 0.267 30 S C 1.196 175.755 174.600 -0.069 0.000 1.361 30 S CA -0.400 57.752 58.200 -0.080 0.000 1.009 30 S CB 1.715 64.874 63.200 -0.068 0.000 0.888 30 S HN 0.910 9.562 8.310 -0.143 -0.428 0.553 31 R N 2.895 123.366 120.500 -0.049 0.000 2.170 31 R HA -0.351 3.959 4.340 -0.049 0.000 0.242 31 R C 2.404 178.680 176.300 -0.040 0.000 1.145 31 R CA 3.581 59.656 56.100 -0.043 0.000 0.984 31 R CB -0.150 30.132 30.300 -0.029 0.000 0.869 31 R HN 0.564 8.810 8.270 -0.041 0.000 0.455 32 K N -1.718 118.659 120.400 -0.039 0.000 2.044 32 K HA -0.217 4.090 4.320 -0.021 0.000 0.204 32 K C 1.745 178.328 176.600 -0.028 0.000 1.049 32 K CA 3.334 59.603 56.287 -0.030 0.000 0.945 32 K CB -0.199 32.283 32.500 -0.029 0.000 0.724 32 K HN -0.520 7.647 8.250 -0.044 0.057 0.440 33 E N 1.011 121.182 120.200 -0.048 0.000 2.077 33 E HA -0.364 3.982 4.350 -0.006 0.000 0.193 33 E C 2.408 178.985 176.600 -0.037 0.000 0.989 33 E CA 3.145 59.518 56.400 -0.044 0.000 0.800 33 E CB -0.052 29.580 29.700 -0.112 0.000 0.746 33 E HN -0.717 7.522 8.360 -0.063 0.084 0.452 34 L N -0.746 120.427 121.223 -0.083 0.000 2.027 34 L HA -0.310 3.949 4.340 -0.136 0.000 0.206 34 L C 0.917 177.738 176.870 -0.080 0.000 1.074 34 L CA 3.587 58.360 54.840 -0.112 0.000 0.745 34 L CB 0.014 41.994 42.059 -0.131 0.000 0.898 34 L HN 0.655 8.724 8.230 -0.088 0.108 0.433 35 K N -1.297 119.076 120.400 -0.046 0.000 2.026 35 K HA -0.473 3.832 4.320 -0.026 0.000 0.208 35 K C 1.814 178.423 176.600 0.015 0.000 1.048 35 K CA 3.696 59.972 56.287 -0.018 0.000 0.929 35 K CB -0.357 32.136 32.500 -0.012 0.000 0.713 35 K HN -0.666 7.557 8.250 -0.045 0.000 0.439 36 E N -0.396 119.828 120.200 0.040 0.000 2.048 36 E HA -0.364 4.042 4.350 0.094 0.000 0.202 36 E C 2.312 178.995 176.600 0.138 0.000 1.021 36 E CA 3.014 59.480 56.400 0.109 0.000 0.825 36 E CB -0.381 29.401 29.700 0.137 0.000 0.756 36 E HN -0.120 8.147 8.360 0.022 0.106 0.454 37 L N -0.527 120.735 121.223 0.064 0.000 1.989 37 L HA -0.363 3.627 4.340 -0.583 0.000 0.211 37 L C 1.759 178.569 176.870 -0.101 0.000 1.071 37 L CA 3.593 58.292 54.840 -0.235 0.000 0.749 37 L CB 0.063 41.930 42.059 -0.320 0.000 0.890 37 L HN -0.055 8.221 8.230 0.076 0.000 0.431 38 I N -1.043 119.516 120.570 -0.019 0.000 2.208 38 I HA -0.644 3.641 4.170 0.191 0.000 0.245 38 I C 2.115 178.277 176.117 0.075 0.000 1.097 38 I CA 4.328 65.676 61.300 0.081 0.000 1.363 38 I CB -0.418 37.615 38.000 0.056 0.000 1.051 38 I HN 0.372 8.548 8.210 -0.056 0.000 0.413 39 K N -4.148 116.284 120.400 0.052 0.000 2.442 39 K HA -0.203 4.155 4.320 0.062 0.000 0.198 39 K C 1.259 177.897 176.600 0.064 0.000 1.044 39 K CA 1.728 58.050 56.287 0.059 0.000 0.948 39 K CB -0.875 31.658 32.500 0.055 0.000 0.762 39 K HN -0.191 8.082 8.250 0.039 0.000 0.472 40 K N -3.305 117.129 120.400 0.057 0.000 2.287 40 K HA 0.109 4.471 4.320 0.070 0.000 0.199 40 K C 1.079 177.700 176.600 0.035 0.000 1.061 40 K CA 0.552 56.873 56.287 0.058 0.000 0.976 40 K CB 0.379 32.937 32.500 0.096 0.000 0.898 40 K HN -0.330 7.756 8.250 0.033 0.184 0.492 41 E N -1.841 118.369 120.200 0.016 0.000 2.170 41 E HA -0.088 4.269 4.350 0.011 0.000 0.191 41 E C 0.657 177.300 176.600 0.073 0.000 0.981 41 E CA 1.442 57.861 56.400 0.032 0.000 0.830 41 E CB 1.411 31.136 29.700 0.041 0.000 0.775 41 E HN -0.032 8.219 8.360 -0.004 0.107 0.470 42 L N 0.064 121.350 121.223 0.105 0.000 2.356 42 L HA 0.288 4.689 4.340 0.102 0.000 0.264 42 L C -0.943 175.982 176.870 0.093 0.000 1.029 42 L CA -1.509 53.398 54.840 0.111 0.000 0.897 42 L CB -1.169 40.983 42.059 0.153 0.000 1.256 42 L HN -0.279 8.018 8.230 0.110 0.000 0.444 43 C N 2.633 121.981 119.300 0.080 0.000 2.522 43 C HA -0.135 4.362 4.460 0.062 0.000 0.271 43 C C 1.258 176.287 174.990 0.064 0.000 1.425 43 C CA -0.177 58.880 59.018 0.066 0.000 1.751 43 C CB -0.330 27.444 27.740 0.056 0.000 1.775 43 C HN 0.594 8.872 8.230 0.080 0.000 0.557 44 L N -0.749 120.518 121.223 0.073 0.000 2.855 44 L HA 0.116 4.495 4.340 0.065 0.000 0.257 44 L C 0.410 177.314 176.870 0.057 0.000 1.206 44 L CA -0.452 54.430 54.840 0.069 0.000 1.042 44 L CB -1.627 40.480 42.059 0.080 0.000 1.321 44 L HN -0.360 7.847 8.230 0.084 0.074 0.417 45 G N 0.634 109.465 108.800 0.051 0.000 2.779 45 G HA2 -0.510 3.473 3.960 0.039 0.000 0.230 45 G HA3 -0.510 nan 3.960 nan 0.000 0.230 45 G C 0.870 175.794 174.900 0.039 0.000 1.243 45 G CA 1.567 46.692 45.100 0.042 0.000 0.769 45 G HN 0.480 8.692 8.290 0.053 0.110 0.516 46 E N 1.225 121.449 120.200 0.041 0.000 2.476 46 E HA 0.018 4.387 4.350 0.032 0.000 0.191 46 E C -0.328 176.299 176.600 0.044 0.000 1.064 46 E CA -0.641 55.781 56.400 0.037 0.000 0.866 46 E CB -0.433 29.286 29.700 0.031 0.000 0.952 46 E HN 0.015 8.312 8.360 0.044 0.090 0.492 47 M N 0.519 120.152 119.600 0.054 0.000 3.593 47 M HA -0.067 4.452 4.480 0.065 0.000 0.204 47 M C -1.408 174.919 176.300 0.046 0.000 1.569 47 M CA -0.971 54.365 55.300 0.060 0.000 1.694 47 M CB -2.315 30.331 32.600 0.076 0.000 1.149 47 M HN -0.143 8.105 8.290 0.055 0.075 0.552 48 K N 1.545 121.968 120.400 0.038 0.000 2.168 48 K HA 0.203 4.540 4.320 0.028 0.000 0.239 48 K C 0.632 177.247 176.600 0.025 0.000 0.999 48 K CA -0.725 55.579 56.287 0.029 0.000 0.900 48 K CB 2.111 34.626 32.500 0.025 0.000 1.111 48 K HN 0.167 8.361 8.250 0.040 0.080 0.452 49 E N 1.369 121.580 120.200 0.019 0.000 2.051 49 E HA -0.301 4.059 4.350 0.015 0.000 0.192 49 E C 2.229 178.837 176.600 0.013 0.000 0.991 49 E CA 3.515 59.924 56.400 0.015 0.000 0.799 49 E CB -0.722 28.985 29.700 0.012 0.000 0.748 49 E HN 0.575 8.946 8.360 0.019 0.000 0.449 50 S N -1.644 114.064 115.700 0.013 0.000 2.428 50 S HA -0.113 4.363 4.470 0.010 0.000 0.230 50 S C 2.201 176.811 174.600 0.017 0.000 1.014 50 S CA 2.538 60.745 58.200 0.012 0.000 0.957 50 S CB -0.901 62.306 63.200 0.011 0.000 0.784 50 S HN 0.065 8.383 8.310 0.013 0.000 0.499 51 S N 3.345 119.059 115.700 0.022 0.000 2.383 51 S HA -0.280 4.207 4.470 0.028 0.000 0.229 51 S C 2.320 176.940 174.600 0.034 0.000 1.030 51 S CA 3.348 61.566 58.200 0.030 0.000 1.002 51 S CB -0.254 62.968 63.200 0.037 0.000 0.829 51 S HN -0.679 7.644 8.310 0.022 0.000 0.467 52 I N 1.767 122.353 120.570 0.027 0.000 2.480 52 I HA -0.347 3.838 4.170 0.025 0.000 0.251 52 I C 1.273 177.391 176.117 0.002 0.000 1.124 52 I CA 3.878 65.189 61.300 0.017 0.000 1.444 52 I CB 0.023 38.031 38.000 0.013 0.000 1.098 52 I HN -0.034 8.178 8.210 0.025 0.013 0.428 53 D N -0.157 120.245 120.400 0.004 0.000 2.234 53 D HA -0.171 4.464 4.640 -0.008 0.000 0.205 53 D C 2.193 178.495 176.300 0.004 0.000 0.962 53 D CA 3.745 57.744 54.000 -0.001 0.000 0.855 53 D CB -0.434 40.366 40.800 0.000 0.000 0.951 53 D HN -0.157 8.218 8.370 0.008 0.000 0.500 54 D N -0.068 120.338 120.400 0.010 0.000 2.162 54 D HA -0.131 4.516 4.640 0.011 0.000 0.203 54 D C 2.075 178.386 176.300 0.019 0.000 0.967 54 D CA 2.714 56.723 54.000 0.014 0.000 0.840 54 D CB 0.786 41.596 40.800 0.016 0.000 0.972 54 D HN -0.451 7.927 8.370 0.013 0.000 0.482 55 L N 0.191 121.430 121.223 0.026 0.000 1.989 55 L HA -0.377 3.993 4.340 0.051 0.000 0.211 55 L C 1.282 178.161 176.870 0.016 0.000 1.071 55 L CA 3.086 57.949 54.840 0.038 0.000 0.749 55 L CB -0.308 41.787 42.059 0.059 0.000 0.890 55 L HN -0.595 7.650 8.230 0.026 0.000 0.431 56 M N -1.385 118.209 119.600 -0.010 0.000 2.089 56 M HA -0.485 3.967 4.480 -0.047 0.000 0.257 56 M C 1.483 177.781 176.300 -0.004 0.000 1.071 56 M CA 3.193 58.479 55.300 -0.024 0.000 1.096 56 M CB -0.592 31.990 32.600 -0.029 0.000 1.330 56 M HN 0.265 8.433 8.290 -0.011 0.116 0.403 57 K N -2.751 117.651 120.400 0.003 0.000 2.211 57 K HA -0.278 4.046 4.320 0.007 0.000 0.204 57 K C 1.612 178.222 176.600 0.016 0.000 1.047 57 K CA 2.704 58.996 56.287 0.009 0.000 0.935 57 K CB -0.696 31.809 32.500 0.008 0.000 0.728 57 K HN -0.397 7.855 8.250 0.003 0.000 0.452 58 S N -2.187 113.526 115.700 0.022 0.000 2.483 58 S HA -0.018 4.468 4.470 0.026 0.000 0.221 58 S C 1.329 175.953 174.600 0.039 0.000 1.030 58 S CA 1.316 59.534 58.200 0.030 0.000 0.925 58 S CB 0.900 64.121 63.200 0.035 0.000 0.795 58 S HN -0.426 7.738 8.310 0.021 0.158 0.511 59 L N 0.418 121.665 121.223 0.039 0.000 2.072 59 L HA -0.218 4.163 4.340 0.068 0.000 0.205 59 L C 0.790 177.688 176.870 0.047 0.000 1.079 59 L CA 2.451 57.321 54.840 0.049 0.000 0.752 59 L CB 0.408 42.481 42.059 0.025 0.000 0.906 59 L HN -0.095 8.058 8.230 0.028 0.094 0.436 60 D N -2.864 117.555 120.400 0.032 0.000 2.399 60 D HA -0.181 4.571 4.640 0.044 -0.086 0.241 60 D C -0.520 175.800 176.300 0.033 0.000 1.133 60 D CA 1.726 55.746 54.000 0.033 0.000 0.890 60 D CB 1.251 42.063 40.800 0.019 0.000 1.201 60 D HN -0.284 8.099 8.370 0.021 0.000 0.432 61 K N 2.568 122.989 120.400 0.035 0.000 2.354 61 K HA 0.078 4.416 4.320 0.030 0.000 0.194 61 K C -0.061 176.554 176.600 0.025 0.000 1.038 61 K CA -0.275 56.031 56.287 0.032 0.000 1.052 61 K CB 0.707 33.230 32.500 0.038 0.000 0.861 61 K HN 0.356 9.019 8.250 0.039 -0.390 0.535 62 N N -4.053 114.661 118.700 0.022 0.000 1.941 62 N HA 0.018 4.768 4.740 0.016 0.000 0.229 62 N C 0.407 175.925 175.510 0.013 0.000 1.397 62 N CA 0.347 53.408 53.050 0.018 0.000 0.824 62 N CB 1.600 40.098 38.487 0.019 0.000 1.083 62 N HN -0.649 7.946 8.380 0.023 -0.200 0.488 63 S N 0.207 115.914 115.700 0.012 0.000 3.315 63 S HA -0.316 4.180 4.470 0.007 -0.022 0.283 63 S C 0.205 174.808 174.600 0.005 0.000 1.279 63 S CA 2.003 60.208 58.200 0.008 0.000 0.984 63 S CB -0.878 62.326 63.200 0.006 0.000 1.184 63 S HN 0.517 9.182 8.310 0.015 -0.346 0.653 64 D N -1.741 118.663 120.400 0.006 0.000 2.264 64 D HA -0.104 4.537 4.640 0.002 0.000 0.208 64 D C 0.561 176.859 176.300 -0.003 0.000 0.966 64 D CA 1.241 55.243 54.000 0.003 0.000 0.864 64 D CB 0.070 40.874 40.800 0.007 0.000 0.933 64 D HN -0.412 8.354 8.370 0.010 -0.390 0.499 65 Q N -6.227 113.571 119.800 -0.004 0.000 2.481 65 Q HA -0.500 3.834 4.340 -0.010 0.000 0.258 65 Q C -1.901 174.087 176.000 -0.020 0.000 0.961 65 Q CA 1.307 57.103 55.803 -0.012 0.000 1.121 65 Q CB -1.267 27.463 28.738 -0.013 0.000 1.503 65 Q HN -0.036 8.339 8.270 0.001 -0.104 0.544 66 E N -2.031 118.160 120.200 -0.015 0.000 2.165 66 E HA 0.277 4.601 4.350 -0.043 0.000 0.266 66 E C -1.555 175.044 176.600 -0.001 0.000 0.889 66 E CA -1.692 54.695 56.400 -0.023 0.000 0.756 66 E CB 1.955 31.643 29.700 -0.020 0.000 1.131 66 E HN -0.331 8.326 8.360 -0.005 -0.299 0.411 67 I N 6.777 127.346 120.570 -0.002 0.000 2.291 67 I HA 0.066 4.472 4.170 0.067 -0.196 0.292 67 I C -0.196 175.988 176.117 0.112 0.000 1.064 67 I CA -1.739 59.595 61.300 0.057 0.000 1.269 67 I CB -0.983 37.056 38.000 0.064 0.000 1.418 67 I HN 0.862 8.912 8.210 -0.039 0.137 0.485 68 D N 8.512 128.990 120.400 0.130 0.000 2.357 68 D HA -0.024 4.732 4.640 0.194 0.000 0.242 68 D C 0.691 177.138 176.300 0.245 0.000 1.153 68 D CA 0.104 54.215 54.000 0.184 0.000 0.918 68 D CB 2.367 43.249 40.800 0.137 0.000 1.181 68 D HN 0.257 9.074 8.370 0.101 -0.386 0.435 69 F N 2.702 122.751 119.950 0.164 0.000 2.192 69 F HA -0.364 3.990 4.527 -0.289 0.000 0.301 69 F C 1.595 177.406 175.800 0.017 0.000 1.079 69 F CA 3.415 61.400 58.000 -0.025 0.000 1.303 69 F CB 0.335 39.313 39.000 -0.037 0.000 1.024 69 F HN 0.744 9.285 8.300 0.401 0.000 0.494 70 K N -3.029 117.530 120.400 0.265 0.000 2.228 70 K HA -0.240 4.176 4.320 0.159 0.000 0.202 70 K C 1.769 178.448 176.600 0.133 0.000 1.051 70 K CA 2.416 58.802 56.287 0.165 0.000 0.960 70 K CB -0.279 32.288 32.500 0.113 0.000 0.743 70 K HN -0.036 8.663 8.250 0.249 -0.301 0.458 71 E N 0.189 120.474 120.200 0.141 0.000 2.031 71 E HA -0.287 4.120 4.350 0.095 0.000 0.193 71 E C 2.134 178.827 176.600 0.155 0.000 0.994 71 E CA 2.737 59.212 56.400 0.124 0.000 0.800 71 E CB 0.083 29.849 29.700 0.111 0.000 0.752 71 E HN -0.616 7.878 8.360 0.161 -0.037 0.447 72 Y N 0.965 121.270 120.300 0.008 0.000 2.256 72 Y HA -0.389 4.174 4.550 0.021 0.000 0.288 72 Y C 1.488 177.411 175.900 0.038 0.000 1.155 72 Y CA 2.271 60.348 58.100 -0.037 0.000 1.203 72 Y CB -0.142 38.094 38.460 -0.374 0.000 0.980 72 Y HN 0.371 8.804 8.280 0.254 0.000 0.530 73 S N -0.201 115.520 115.700 0.035 0.000 2.440 73 S HA -0.368 4.025 4.470 -0.128 0.000 0.238 73 S C 2.054 176.634 174.600 -0.032 0.000 1.010 73 S CA 3.622 61.804 58.200 -0.031 0.000 0.972 73 S CB -0.396 62.831 63.200 0.045 0.000 0.774 73 S HN -0.117 8.288 8.310 0.160 0.000 0.501 74 V N 1.194 121.122 119.914 0.023 0.000 2.343 74 V HA -0.336 3.798 4.120 0.023 0.000 0.247 74 V C 1.354 177.489 176.094 0.068 0.000 1.051 74 V CA 3.966 66.292 62.300 0.042 0.000 1.036 74 V CB -0.911 30.951 31.823 0.065 0.000 0.654 74 V HN 0.347 8.418 8.190 0.054 0.152 0.451 75 F N 1.267 121.136 119.950 -0.136 0.000 2.075 75 F HA -0.352 4.128 4.527 -0.078 0.000 0.297 75 F C 1.565 177.245 175.800 -0.199 0.000 1.113 75 F CA 3.415 61.320 58.000 -0.159 0.000 1.218 75 F CB -0.117 38.764 39.000 -0.198 0.000 0.984 75 F HN -0.792 7.501 8.300 0.139 0.091 0.472 76 L N -2.906 118.146 121.223 -0.285 0.000 2.079 76 L HA -0.525 3.547 4.340 -0.446 0.000 0.210 76 L C 2.227 178.977 176.870 -0.199 0.000 1.081 76 L CA 3.170 57.807 54.840 -0.338 0.000 0.752 76 L CB -1.020 40.849 42.059 -0.317 0.000 0.896 76 L HN -0.380 7.682 8.230 -0.280 0.000 0.433 77 T N 2.035 116.517 114.554 -0.120 0.000 2.622 77 T HA -0.493 3.818 4.350 -0.066 0.000 0.266 77 T C 2.087 176.749 174.700 -0.064 0.000 1.047 77 T CA 4.703 66.761 62.100 -0.069 0.000 1.159 77 T CB -0.192 68.656 68.868 -0.034 0.000 0.863 77 T HN -0.093 8.084 8.240 -0.105 0.000 0.422 78 M N 0.876 120.440 119.600 -0.059 0.000 2.117 78 M HA -0.419 4.048 4.480 -0.021 0.000 0.262 78 M C 2.297 178.557 176.300 -0.067 0.000 1.065 78 M CA 4.354 59.629 55.300 -0.041 0.000 1.114 78 M CB -0.133 32.464 32.600 -0.005 0.000 1.361 78 M HN -0.433 7.828 8.290 -0.048 0.000 0.408 79 L N -1.458 119.673 121.223 -0.153 0.000 2.093 79 L HA -0.307 4.001 4.340 -0.054 0.000 0.208 79 L C 2.124 178.996 176.870 0.003 0.000 1.085 79 L CA 2.729 57.496 54.840 -0.122 0.000 0.755 79 L CB -0.429 41.431 42.059 -0.332 0.000 0.904 79 L HN 0.119 8.207 8.230 -0.237 0.000 0.435 80 C N -0.377 118.895 119.300 -0.047 0.000 2.450 80 C HA -0.308 4.163 4.460 0.019 0.000 0.279 80 C C 2.371 177.375 174.990 0.022 0.000 1.335 80 C CA 3.558 62.569 59.018 -0.012 0.000 1.749 80 C CB -0.850 26.855 27.740 -0.058 0.000 1.963 80 C HN -0.057 8.111 8.230 -0.104 0.000 0.501 81 M N -0.154 119.452 119.600 0.008 0.000 2.132 81 M HA -0.405 4.089 4.480 0.024 0.000 0.263 81 M C 1.694 178.023 176.300 0.047 0.000 1.065 81 M CA 4.130 59.443 55.300 0.022 0.000 1.122 81 M CB -0.247 32.356 32.600 0.005 0.000 1.365 81 M HN -0.005 8.276 8.290 -0.015 0.000 0.411 82 A N -0.694 122.152 122.820 0.042 0.000 1.898 82 A HA -0.248 4.078 4.320 0.011 0.000 0.216 82 A C 2.022 179.649 177.584 0.072 0.000 1.181 82 A CA 3.049 55.102 52.037 0.027 0.000 0.620 82 A CB -0.949 18.042 19.000 -0.015 0.000 0.819 82 A HN 0.230 8.395 8.150 0.025 0.000 0.442 83 Y N -2.587 117.769 120.300 0.093 0.000 2.352 83 Y HA -0.384 4.296 4.550 0.217 0.000 0.292 83 Y C 1.837 177.820 175.900 0.138 0.000 1.136 83 Y CA 4.213 62.381 58.100 0.113 0.000 1.227 83 Y CB -0.466 37.990 38.460 -0.007 0.000 0.991 83 Y HN -0.193 8.242 8.280 0.257 0.000 0.545 84 N N -0.737 118.086 118.700 0.206 0.000 2.142 84 N HA -0.323 4.505 4.740 0.148 0.000 0.186 84 N C 1.902 177.555 175.510 0.238 0.000 1.023 84 N CA 3.252 56.404 53.050 0.170 0.000 0.852 84 N CB -0.256 38.276 38.487 0.075 0.000 0.998 84 N HN -0.556 7.808 8.380 0.163 0.114 0.424 85 D N -0.016 120.480 120.400 0.160 0.000 2.224 85 D HA -0.198 4.504 4.640 0.103 0.000 0.205 85 D C 2.286 178.651 176.300 0.108 0.000 0.965 85 D CA 3.234 57.295 54.000 0.102 0.000 0.852 85 D CB -0.369 40.448 40.800 0.029 0.000 0.947 85 D HN -0.086 8.356 8.370 0.121 0.000 0.494 86 F N 0.350 120.310 119.950 0.017 0.000 2.075 86 F HA -0.351 4.156 4.527 -0.033 0.000 0.297 86 F C 1.812 177.665 175.800 0.089 0.000 1.113 86 F CA 3.224 61.226 58.000 0.003 0.000 1.218 86 F CB 0.186 39.133 39.000 -0.088 0.000 0.984 86 F HN -0.182 8.277 8.300 0.265 0.000 0.472 87 F N 0.764 120.866 119.950 0.254 0.000 2.216 87 F HA -0.412 4.207 4.527 0.154 0.000 0.300 87 F C 0.979 176.840 175.800 0.101 0.000 1.085 87 F CA 3.496 61.587 58.000 0.152 0.000 1.326 87 F CB 0.064 39.133 39.000 0.114 0.000 1.027 87 F HN -0.415 8.141 8.300 0.542 0.069 0.497 88 L N -2.494 118.828 121.223 0.166 0.000 2.275 88 L HA -0.307 3.996 4.340 -0.063 0.000 0.215 88 L C 1.350 178.195 176.870 -0.040 0.000 1.119 88 L CA 2.364 57.220 54.840 0.027 0.000 0.790 88 L CB -0.355 41.761 42.059 0.096 0.000 0.919 88 L HN -0.232 8.161 8.230 0.303 0.019 0.443 89 E N -2.557 117.635 120.200 -0.013 0.000 2.476 89 E HA 0.065 4.386 4.350 -0.049 0.000 0.199 89 E C 0.967 177.555 176.600 -0.021 0.000 1.021 89 E CA 1.218 57.597 56.400 -0.034 0.000 0.907 89 E CB 0.497 30.156 29.700 -0.069 0.000 0.974 89 E HN -0.334 7.895 8.360 0.051 0.163 0.489 90 D N 0.793 121.182 120.400 -0.018 0.000 2.615 90 D HA 0.040 4.693 4.640 0.022 0.000 0.259 90 D C 1.425 177.654 176.300 -0.118 0.000 0.999 90 D CA 1.676 55.672 54.000 -0.008 0.000 0.938 90 D CB 1.325 42.185 40.800 0.099 0.000 1.121 90 D HN -0.507 7.732 8.370 -0.028 0.115 0.487 91 N N -0.803 117.718 118.700 -0.299 0.000 2.434 91 N HA -0.102 4.506 4.740 -0.220 0.000 0.196 91 N C -0.508 174.847 175.510 -0.258 0.000 1.183 91 N CA 0.878 53.709 53.050 -0.365 0.000 0.849 91 N CB 0.566 38.570 38.487 -0.806 0.000 0.992 91 N HN -0.197 7.935 8.380 -0.414 0.000 0.460 92 K N 0.000 120.291 120.400 -0.181 0.000 2.780 92 K HA 0.000 4.246 4.320 -0.123 0.000 0.191 92 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 92 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 92 K HN 0.000 8.056 8.250 -0.163 0.096 0.543