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 2k7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DEDGDGECDF QEFMAFVSMV TTACHEFFEH E 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 S HA 0.000 4.472 4.470 0.003 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 E N 1.609 121.811 120.200 0.003 0.000 2.150 2 E HA -0.182 4.173 4.350 0.008 0.000 0.193 2 E C 1.808 178.411 176.600 0.006 0.000 0.985 2 E CA 2.365 58.768 56.400 0.004 0.000 0.814 2 E CB 0.071 29.770 29.700 -0.003 0.000 0.752 2 E HN 0.398 8.758 8.360 0.000 0.000 0.466 3 L N -1.564 119.661 121.223 0.003 0.000 2.156 3 L HA -0.203 4.140 4.340 0.004 0.000 0.208 3 L C 1.801 178.680 176.870 0.015 0.000 1.095 3 L CA 2.714 57.557 54.840 0.006 0.000 0.770 3 L CB -0.672 41.388 42.059 0.001 0.000 0.914 3 L HN -0.161 8.049 8.230 0.001 0.021 0.439 4 E N -0.496 119.713 120.200 0.015 0.000 2.077 4 E HA -0.450 3.913 4.350 0.023 0.000 0.193 4 E C 2.057 178.674 176.600 0.028 0.000 0.989 4 E CA 3.388 59.801 56.400 0.021 0.000 0.800 4 E CB -0.461 29.250 29.700 0.017 0.000 0.746 4 E HN -0.429 7.819 8.360 0.012 0.120 0.452 5 K N -0.698 119.718 120.400 0.026 0.000 2.057 5 K HA -0.353 3.989 4.320 0.036 0.000 0.206 5 K C 1.999 178.624 176.600 0.041 0.000 1.050 5 K CA 3.379 59.686 56.287 0.033 0.000 0.935 5 K CB -0.212 32.305 32.500 0.029 0.000 0.715 5 K HN -0.747 7.511 8.250 0.021 0.004 0.439 6 A N -0.676 122.165 122.820 0.035 0.000 1.877 6 A HA -0.288 4.059 4.320 0.046 0.000 0.216 6 A C 2.248 179.865 177.584 0.055 0.000 1.186 6 A CA 3.059 55.120 52.037 0.040 0.000 0.620 6 A CB -0.867 18.147 19.000 0.024 0.000 0.822 6 A HN -0.517 7.570 8.150 0.026 0.078 0.443 7 M N -0.787 118.843 119.600 0.050 0.000 2.067 7 M HA -0.406 4.118 4.480 0.072 0.000 0.260 7 M C 1.869 178.219 176.300 0.083 0.000 1.069 7 M CA 3.415 58.754 55.300 0.065 0.000 1.117 7 M CB 0.209 32.840 32.600 0.052 0.000 1.334 7 M HN -0.020 8.293 8.290 0.039 0.000 0.407 8 V N -0.878 119.076 119.914 0.068 0.000 2.332 8 V HA -0.528 3.636 4.120 0.073 0.000 0.248 8 V C 1.292 177.439 176.094 0.089 0.000 1.055 8 V CA 4.209 66.552 62.300 0.071 0.000 1.038 8 V CB -0.669 31.185 31.823 0.052 0.000 0.651 8 V HN 0.026 8.249 8.190 0.054 0.000 0.450 9 A N -0.154 122.717 122.820 0.086 0.000 1.908 9 A HA -0.305 4.071 4.320 0.092 0.000 0.218 9 A C 2.166 179.831 177.584 0.134 0.000 1.181 9 A CA 3.215 55.310 52.037 0.098 0.000 0.627 9 A CB -0.735 18.315 19.000 0.084 0.000 0.818 9 A HN 0.519 8.583 8.150 0.073 0.129 0.445 10 L N -1.736 119.576 121.223 0.148 0.000 2.017 10 L HA -0.466 4.008 4.340 0.224 0.000 0.208 10 L C 2.216 179.246 176.870 0.266 0.000 1.073 10 L CA 3.150 58.118 54.840 0.213 0.000 0.745 10 L CB -0.295 41.887 42.059 0.205 0.000 0.894 10 L HN -0.528 7.777 8.230 0.124 0.000 0.432 11 I N -0.393 120.313 120.570 0.227 0.000 2.163 11 I HA -0.674 3.672 4.170 0.293 0.000 0.243 11 I C 1.796 178.059 176.117 0.242 0.000 1.085 11 I CA 4.490 65.930 61.300 0.233 0.000 1.347 11 I CB -0.492 37.591 38.000 0.137 0.000 1.044 11 I HN -0.571 7.749 8.210 0.183 0.000 0.408 12 D N -0.274 120.234 120.400 0.179 0.000 2.123 12 D HA -0.252 4.489 4.640 0.167 0.000 0.196 12 D C 2.965 179.377 176.300 0.186 0.000 0.992 12 D CA 3.520 57.619 54.000 0.165 0.000 0.833 12 D CB -0.559 40.311 40.800 0.118 0.000 0.954 12 D HN -0.366 8.094 8.370 0.150 0.000 0.455 13 V N -0.044 119.986 119.914 0.193 0.000 2.379 13 V HA -0.347 3.865 4.120 0.153 0.000 0.245 13 V C 2.057 178.279 176.094 0.212 0.000 1.044 13 V CA 3.758 66.168 62.300 0.184 0.000 1.036 13 V CB -0.179 31.749 31.823 0.175 0.000 0.664 13 V HN -0.138 8.161 8.190 0.193 0.007 0.453 14 F N 2.660 122.671 119.950 0.102 0.000 2.060 14 F HA -0.469 4.027 4.527 -0.052 0.000 0.295 14 F C 1.207 177.041 175.800 0.057 0.000 1.120 14 F CA 4.487 62.496 58.000 0.016 0.000 1.205 14 F CB 0.117 39.110 39.000 -0.011 0.000 0.986 14 F HN 0.612 8.970 8.300 0.393 0.178 0.470 15 H N -0.304 118.876 119.070 0.185 0.000 2.352 15 H HA -0.479 4.064 4.556 -0.022 0.000 0.299 15 H C 2.321 177.616 175.328 -0.055 0.000 1.097 15 H CA 4.342 60.415 56.048 0.042 0.000 1.311 15 H CB 0.103 29.930 29.762 0.108 0.000 1.377 15 H HN 0.152 8.751 8.280 0.532 0.000 0.504 16 Q N -1.941 117.850 119.800 -0.014 0.000 2.119 16 Q HA -0.373 3.863 4.340 -0.172 0.000 0.201 16 Q C 1.583 177.490 176.000 -0.154 0.000 0.972 16 Q CA 2.671 58.420 55.803 -0.091 0.000 0.847 16 Q CB 0.169 28.925 28.738 0.031 0.000 0.903 16 Q HN -0.577 7.777 8.270 0.140 0.000 0.433 17 Y N -0.293 119.876 120.300 -0.218 0.000 2.220 17 Y HA -0.278 4.166 4.550 -0.177 0.000 0.291 17 Y C 1.921 177.591 175.900 -0.383 0.000 1.129 17 Y CA 2.795 60.744 58.100 -0.250 0.000 1.161 17 Y CB 0.588 38.918 38.460 -0.215 0.000 0.997 17 Y HN -0.254 7.874 8.280 0.041 0.177 0.522 18 S N -0.037 115.378 115.700 -0.475 0.000 2.474 18 S HA -0.055 4.363 4.470 -0.496 -0.245 0.235 18 S C 1.543 175.871 174.600 -0.453 0.000 0.997 18 S CA 2.969 60.815 58.200 -0.590 0.000 0.949 18 S CB 0.033 62.666 63.200 -0.944 0.000 0.766 18 S HN 0.719 8.601 8.310 -0.492 0.134 0.517 19 G N -1.056 107.466 108.800 -0.463 0.000 3.327 19 G HA2 0.102 3.872 3.960 -0.317 0.000 0.240 19 G HA3 0.102 3.806 3.960 -0.427 0.000 0.240 19 G C -0.155 174.557 174.900 -0.314 0.000 1.222 19 G CA -0.527 44.346 45.100 -0.379 0.000 0.871 19 G HN -0.515 7.335 8.290 -0.480 0.152 0.525 20 R N -1.592 118.681 120.500 -0.378 0.000 2.066 20 R HA -0.044 4.129 4.340 -0.279 0.000 0.224 20 R C 0.446 176.603 176.300 -0.238 0.000 1.122 20 R CA 1.113 57.011 56.100 -0.337 0.000 0.974 20 R CB 0.569 30.570 30.300 -0.498 0.000 0.871 20 R HN -0.629 7.262 8.270 -0.463 0.101 0.435 21 E N -2.593 117.470 120.200 -0.229 0.000 2.372 21 E HA 0.081 4.353 4.350 -0.129 0.000 0.279 21 E C -0.879 175.645 176.600 -0.126 0.000 0.946 21 E CA -0.488 55.821 56.400 -0.152 0.000 0.769 21 E CB 1.801 31.421 29.700 -0.134 0.000 1.230 21 E HN -0.268 7.927 8.360 -0.276 0.000 0.442 22 G N 3.200 111.947 108.800 -0.089 0.000 2.681 22 G HA2 -0.238 3.694 3.960 -0.047 0.000 0.220 22 G HA3 -0.238 3.687 3.960 -0.060 0.000 0.220 22 G C -1.845 173.020 174.900 -0.059 0.000 1.353 22 G CA -0.665 44.398 45.100 -0.063 0.000 0.872 22 G HN -0.058 8.184 8.290 -0.081 0.000 0.557 23 D N 1.503 121.884 120.400 -0.032 0.000 2.372 23 D HA 0.014 4.643 4.640 -0.019 0.000 0.243 23 D C -0.092 176.200 176.300 -0.014 0.000 1.121 23 D CA -0.008 53.984 54.000 -0.013 0.000 0.898 23 D CB 0.806 41.615 40.800 0.015 0.000 1.202 23 D HN 0.054 8.411 8.370 -0.022 0.000 0.428 24 K N 0.310 120.709 120.400 -0.001 0.000 2.326 24 K HA -0.135 4.130 4.320 -0.091 0.000 0.275 24 K C 0.036 176.736 176.600 0.167 0.000 1.018 24 K CA 1.360 57.652 56.287 0.009 0.000 0.962 24 K CB 0.302 32.822 32.500 0.034 0.000 0.953 24 K HN 0.136 8.388 8.250 0.003 0.000 0.475 25 H N -1.428 117.662 119.070 0.033 0.000 2.973 25 H HA -0.337 4.443 4.556 0.375 0.000 0.285 25 H C -1.792 173.629 175.328 0.155 0.000 1.277 25 H CA 1.092 57.251 56.048 0.185 0.000 1.137 25 H CB -1.067 28.784 29.762 0.148 0.000 1.326 25 H HN 0.508 8.794 8.280 0.009 0.000 0.398 26 K N -2.011 118.437 120.400 0.080 0.000 2.695 26 K HA 0.227 4.613 4.320 0.110 0.000 0.255 26 K C -2.564 174.044 176.600 0.012 0.000 1.016 26 K CA -0.883 55.447 56.287 0.070 0.000 0.928 26 K CB 1.832 34.370 32.500 0.062 0.000 1.235 26 K HN -0.308 7.936 8.250 -0.010 0.000 0.467 27 L N 6.518 127.768 121.223 0.045 0.000 2.257 27 L HA 0.215 4.775 4.340 -0.017 -0.230 0.290 27 L C -0.858 176.030 176.870 0.029 0.000 1.044 27 L CA -0.707 54.149 54.840 0.027 0.000 0.810 27 L CB 0.773 42.884 42.059 0.086 0.000 1.193 27 L HN 0.143 8.428 8.230 0.092 0.000 0.425 28 K N 4.800 125.204 120.400 0.007 0.000 2.090 28 K HA 0.146 4.473 4.320 0.012 0.000 0.250 28 K C 0.612 177.215 176.600 0.005 0.000 1.004 28 K CA -0.826 55.464 56.287 0.005 0.000 0.919 28 K CB 2.093 34.587 32.500 -0.009 0.000 1.045 28 K HN -0.504 7.961 8.250 -0.011 -0.221 0.471 29 K N 3.339 123.741 120.400 0.002 0.000 2.063 29 K HA -0.388 3.927 4.320 -0.008 0.000 0.208 29 K C 2.029 178.628 176.600 -0.002 0.000 1.048 29 K CA 4.516 60.802 56.287 -0.003 0.000 0.928 29 K CB -0.293 32.206 32.500 -0.001 0.000 0.713 29 K HN 0.772 9.024 8.250 0.004 0.000 0.442 30 S N -1.269 114.430 115.700 -0.003 0.000 2.382 30 S HA -0.222 4.247 4.470 -0.001 0.000 0.228 30 S C 1.936 176.538 174.600 0.003 0.000 1.027 30 S CA 2.983 61.181 58.200 -0.004 0.000 0.991 30 S CB -0.619 62.574 63.200 -0.012 0.000 0.823 30 S HN 0.038 8.339 8.310 -0.004 0.006 0.469 31 E N 1.339 121.540 120.200 0.001 0.000 2.106 31 E HA -0.235 4.118 4.350 0.005 0.000 0.192 31 E C 2.243 178.896 176.600 0.088 0.000 0.984 31 E CA 2.810 59.223 56.400 0.022 0.000 0.806 31 E CB -0.283 29.410 29.700 -0.012 0.000 0.750 31 E HN 0.078 8.333 8.360 -0.006 0.102 0.458 32 L N 0.495 121.743 121.223 0.042 0.000 2.046 32 L HA -0.339 4.018 4.340 0.029 0.000 0.208 32 L C 1.209 178.079 176.870 0.000 0.000 1.077 32 L CA 3.206 58.051 54.840 0.009 0.000 0.747 32 L CB -0.203 41.830 42.059 -0.044 0.000 0.896 32 L HN 0.533 8.554 8.230 0.021 0.221 0.432 33 K N -1.224 119.181 120.400 0.008 0.000 2.057 33 K HA -0.472 3.846 4.320 -0.003 0.000 0.207 33 K C 1.908 178.528 176.600 0.033 0.000 1.049 33 K CA 3.844 60.137 56.287 0.010 0.000 0.931 33 K CB -0.300 32.205 32.500 0.008 0.000 0.714 33 K HN 0.008 8.263 8.250 0.007 0.000 0.440 34 E N -0.425 119.815 120.200 0.067 0.000 2.077 34 E HA -0.282 4.110 4.350 0.069 0.000 0.193 34 E C 2.052 178.741 176.600 0.149 0.000 0.989 34 E CA 2.599 59.065 56.400 0.109 0.000 0.800 34 E CB -0.383 29.392 29.700 0.126 0.000 0.746 34 E HN -0.694 7.628 8.360 0.063 0.076 0.452 35 L N -0.125 121.203 121.223 0.175 0.000 2.012 35 L HA -0.353 3.842 4.340 -0.241 0.000 0.210 35 L C 1.838 178.666 176.870 -0.070 0.000 1.073 35 L CA 3.604 58.391 54.840 -0.089 0.000 0.748 35 L CB -0.016 41.903 42.059 -0.233 0.000 0.891 35 L HN -0.255 8.104 8.230 0.215 0.000 0.431 36 I N -3.379 117.174 120.570 -0.028 0.000 2.179 36 I HA -0.526 3.659 4.170 0.026 0.000 0.242 36 I C 1.227 177.341 176.117 -0.005 0.000 1.088 36 I CA 3.906 65.207 61.300 0.001 0.000 1.357 36 I CB -0.292 37.714 38.000 0.010 0.000 1.051 36 I HN -0.188 8.008 8.210 -0.024 0.000 0.409 37 N N -1.746 116.954 118.700 -0.000 0.000 2.120 37 N HA -0.338 4.392 4.740 -0.017 0.000 0.188 37 N C 0.172 175.660 175.510 -0.038 0.000 1.024 37 N CA 2.784 55.827 53.050 -0.011 0.000 0.852 37 N CB 0.785 39.277 38.487 0.008 0.000 1.003 37 N HN -0.378 8.008 8.380 0.011 0.000 0.424 38 N N -2.756 115.935 118.700 -0.016 0.000 2.220 38 N HA -0.072 4.648 4.740 -0.032 0.000 0.182 38 N C 1.260 176.723 175.510 -0.079 0.000 1.023 38 N CA 2.150 55.186 53.050 -0.024 0.000 0.856 38 N CB 0.765 39.285 38.487 0.055 0.000 0.997 38 N HN -0.189 8.198 8.380 0.012 0.000 0.429 39 E N -1.301 118.853 120.200 -0.076 0.000 2.034 39 E HA -0.063 4.257 4.350 -0.049 0.000 0.192 39 E C 0.274 176.847 176.600 -0.045 0.000 0.963 39 E CA 1.078 57.442 56.400 -0.059 0.000 0.831 39 E CB 1.061 30.727 29.700 -0.057 0.000 0.801 39 E HN 0.172 8.369 8.360 -0.075 0.118 0.463 40 L N -0.464 120.768 121.223 0.014 0.000 2.356 40 L HA 0.030 4.441 4.340 0.118 0.000 0.282 40 L C -1.228 175.654 176.870 0.020 0.000 1.132 40 L CA 0.222 55.107 54.840 0.075 0.000 0.923 40 L CB -0.932 41.224 42.059 0.160 0.000 1.278 40 L HN -0.477 7.765 8.230 0.021 0.000 0.436 41 S N 4.493 120.148 115.700 -0.075 0.000 2.699 41 S HA 0.203 4.840 4.470 -0.015 -0.176 0.277 41 S C 0.445 174.998 174.600 -0.079 0.000 1.062 41 S CA -0.374 57.769 58.200 -0.094 0.000 1.116 41 S CB 1.369 64.466 63.200 -0.171 0.000 0.977 41 S HN -0.513 7.719 8.310 -0.130 0.000 0.498 42 H N 0.649 119.650 119.070 -0.116 0.000 2.521 42 H HA -0.189 4.206 4.556 -0.267 0.000 0.286 42 H C 0.846 175.829 175.328 -0.575 0.000 1.034 42 H CA 2.224 58.051 56.048 -0.369 0.000 1.278 42 H CB 0.453 29.894 29.762 -0.536 0.000 1.386 42 H HN 0.111 8.147 8.280 -0.406 0.000 0.567 43 F N -4.913 115.091 119.950 0.090 0.000 2.727 43 F HA 0.012 4.552 4.527 0.022 0.000 0.302 43 F C -0.885 174.921 175.800 0.010 0.000 1.107 43 F CA 0.316 58.334 58.000 0.031 0.000 1.277 43 F CB 1.293 40.300 39.000 0.011 0.000 1.079 43 F HN -0.325 8.003 8.300 0.121 0.044 0.594 44 L N -2.133 119.182 121.223 0.154 0.000 2.422 44 L HA 0.244 4.634 4.340 0.083 0.000 0.264 44 L C -2.238 174.666 176.870 0.057 0.000 0.984 44 L CA -0.904 53.994 54.840 0.096 0.000 0.819 44 L CB 3.101 45.221 42.059 0.101 0.000 1.330 44 L HN -0.717 7.485 8.230 0.132 0.108 0.410 45 E N 2.573 122.798 120.200 0.042 0.000 3.788 45 E HA 0.066 4.431 4.350 0.025 0.000 0.252 45 E C -0.008 176.609 176.600 0.029 0.000 1.028 45 E CA -0.620 55.797 56.400 0.028 0.000 0.965 45 E CB 0.977 30.688 29.700 0.019 0.000 2.914 45 E HN 0.137 8.523 8.360 0.043 0.000 0.544 46 E N -1.262 118.952 120.200 0.023 0.000 3.492 46 E HA -0.339 4.021 4.350 0.018 0.000 0.303 46 E C -1.405 175.208 176.600 0.022 0.000 1.507 46 E CA 1.384 57.797 56.400 0.022 0.000 2.055 46 E CB -0.615 29.101 29.700 0.027 0.000 1.950 46 E HN 0.022 8.394 8.360 0.020 0.000 0.470 47 I N -2.743 117.841 120.570 0.023 0.000 7.174 47 I HA -0.290 3.892 4.170 0.021 0.000 0.126 47 I C -0.957 175.170 176.117 0.015 0.000 1.730 47 I CA 0.632 61.944 61.300 0.021 0.000 2.263 47 I CB -0.692 37.323 38.000 0.024 0.000 3.407 47 I HN 0.067 8.292 8.210 0.025 0.000 0.233 48 K N -0.590 119.818 120.400 0.013 0.000 2.360 48 K HA -0.004 4.322 4.320 0.010 0.000 0.196 48 K C -0.558 176.047 176.600 0.009 0.000 1.049 48 K CA 0.155 56.448 56.287 0.010 0.000 1.049 48 K CB 0.828 33.334 32.500 0.009 0.000 0.881 48 K HN -0.239 8.020 8.250 0.014 0.000 0.542 49 E N -0.091 120.115 120.200 0.009 0.000 2.367 49 E HA 0.149 4.503 4.350 0.007 0.000 0.273 49 E C -0.027 176.578 176.600 0.008 0.000 0.903 49 E CA -1.318 55.086 56.400 0.008 0.000 0.764 49 E CB 1.986 31.690 29.700 0.008 0.000 1.252 49 E HN -0.547 7.820 8.360 0.011 0.000 0.446 50 Q N 2.999 122.803 119.800 0.006 0.000 2.135 50 Q HA -0.355 3.988 4.340 0.006 0.000 0.204 50 Q C 1.858 177.863 176.000 0.007 0.000 0.981 50 Q CA 3.711 59.517 55.803 0.006 0.000 0.856 50 Q CB -0.140 28.601 28.738 0.004 0.000 0.902 50 Q HN 0.660 8.933 8.270 0.006 0.000 0.425 51 E N -1.867 118.338 120.200 0.007 0.000 2.160 51 E HA -0.249 4.264 4.350 0.008 -0.158 0.195 51 E C 2.292 178.898 176.600 0.011 0.000 0.991 51 E CA 3.195 59.600 56.400 0.008 0.000 0.810 51 E CB -0.802 28.903 29.700 0.008 0.000 0.742 51 E HN 0.444 8.801 8.360 0.007 0.007 0.466 52 V N -1.013 118.908 119.914 0.012 0.000 2.427 52 V HA -0.304 3.825 4.120 0.016 0.000 0.248 52 V C 1.949 178.054 176.094 0.017 0.000 1.051 52 V CA 3.785 66.094 62.300 0.016 0.000 1.048 52 V CB -0.519 31.314 31.823 0.017 0.000 0.666 52 V HN -0.487 7.583 8.190 0.011 0.126 0.456 53 V N 1.359 121.282 119.914 0.014 0.000 2.379 53 V HA -0.525 3.603 4.120 0.014 0.000 0.245 53 V C 1.616 177.716 176.094 0.010 0.000 1.044 53 V CA 4.454 66.760 62.300 0.011 0.000 1.036 53 V CB -0.270 31.556 31.823 0.005 0.000 0.664 53 V HN -0.471 7.598 8.190 0.012 0.128 0.453 54 D N 0.167 120.572 120.400 0.009 0.000 2.117 54 D HA -0.318 4.327 4.640 0.008 0.000 0.197 54 D C 2.550 178.858 176.300 0.013 0.000 0.987 54 D CA 3.724 57.730 54.000 0.009 0.000 0.829 54 D CB -0.709 40.096 40.800 0.009 0.000 0.961 54 D HN 0.365 8.562 8.370 0.009 0.178 0.460 55 K N -0.926 119.483 120.400 0.015 0.000 2.001 55 K HA -0.217 4.113 4.320 0.017 0.000 0.208 55 K C 2.388 179.002 176.600 0.024 0.000 1.048 55 K CA 2.579 58.877 56.287 0.018 0.000 0.932 55 K CB -0.246 32.265 32.500 0.018 0.000 0.715 55 K HN -0.454 7.798 8.250 0.015 0.006 0.437 56 V N 1.350 121.280 119.914 0.028 0.000 2.343 56 V HA -0.424 3.725 4.120 0.048 0.000 0.247 56 V C 2.189 178.304 176.094 0.035 0.000 1.051 56 V CA 4.237 66.562 62.300 0.042 0.000 1.036 56 V CB -0.500 31.354 31.823 0.052 0.000 0.654 56 V HN -0.379 7.826 8.190 0.026 0.000 0.451 57 M N 0.477 120.087 119.600 0.016 0.000 2.086 57 M HA -0.429 4.044 4.480 -0.011 0.000 0.261 57 M C 1.857 178.166 176.300 0.015 0.000 1.067 57 M CA 2.946 58.248 55.300 0.003 0.000 1.116 57 M CB -1.113 31.485 32.600 -0.004 0.000 1.348 57 M HN 0.901 9.075 8.290 0.014 0.124 0.407 58 E N -2.664 117.547 120.200 0.017 0.000 2.077 58 E HA -0.250 4.112 4.350 0.019 0.000 0.193 58 E C 2.433 179.048 176.600 0.025 0.000 0.989 58 E CA 2.851 59.263 56.400 0.020 0.000 0.800 58 E CB -0.413 29.297 29.700 0.017 0.000 0.746 58 E HN -0.206 8.163 8.360 0.016 0.000 0.452 59 T N 0.499 115.071 114.554 0.029 0.000 2.777 59 T HA -0.293 4.073 4.350 0.027 0.000 0.266 59 T C 1.337 176.063 174.700 0.044 0.000 1.040 59 T CA 3.880 66.000 62.100 0.033 0.000 1.141 59 T CB 0.331 69.220 68.868 0.036 0.000 0.868 59 T HN -0.322 7.929 8.240 0.028 0.006 0.444 60 L N 0.001 121.257 121.223 0.056 0.000 2.012 60 L HA -0.294 4.111 4.340 0.108 0.000 0.210 60 L C -0.760 176.143 176.870 0.055 0.000 1.073 60 L CA 1.993 56.880 54.840 0.078 0.000 0.748 60 L CB 0.417 42.514 42.059 0.063 0.000 0.891 60 L HN 0.052 8.115 8.230 0.049 0.197 0.431 61 D N -1.703 118.720 120.400 0.038 0.000 2.356 61 D HA -0.101 4.728 4.640 0.041 -0.164 0.272 61 D C 1.769 178.089 176.300 0.033 0.000 1.337 61 D CA 1.263 55.285 54.000 0.036 0.000 0.970 61 D CB -1.267 39.552 40.800 0.031 0.000 1.092 61 D HN -0.256 8.133 8.370 0.032 0.000 0.516 62 E N 5.616 125.836 120.200 0.034 0.000 2.110 62 E HA -0.312 4.052 4.350 0.023 0.000 0.193 62 E C 0.724 177.338 176.600 0.024 0.000 0.988 62 E CA 2.506 58.922 56.400 0.026 0.000 0.804 62 E CB 0.261 29.974 29.700 0.022 0.000 0.745 62 E HN 0.343 9.002 8.360 0.038 -0.276 0.458 63 D N -5.403 115.014 120.400 0.028 0.000 2.349 63 D HA 0.009 4.663 4.640 0.023 0.000 0.214 63 D C 0.580 176.896 176.300 0.027 0.000 1.063 63 D CA -0.900 53.116 54.000 0.027 0.000 0.847 63 D CB -0.491 40.328 40.800 0.032 0.000 0.933 63 D HN -0.670 7.876 8.370 0.033 -0.156 0.513 64 G N -0.079 108.738 108.800 0.027 0.000 2.179 64 G HA2 -0.354 3.620 3.960 0.024 0.000 0.257 64 G HA3 -0.354 3.619 3.960 0.022 0.000 0.257 64 G C 0.291 175.208 174.900 0.027 0.000 1.010 64 G CA 0.929 46.044 45.100 0.025 0.000 0.736 64 G HN -0.649 7.468 8.290 0.029 0.190 0.513 65 D N -1.448 118.972 120.400 0.032 0.000 2.378 65 D HA -0.217 4.442 4.640 0.032 0.000 0.222 65 D C 1.546 177.866 176.300 0.033 0.000 0.980 65 D CA 0.418 54.440 54.000 0.035 0.000 0.907 65 D CB -0.129 40.699 40.800 0.046 0.000 0.899 65 D HN -0.543 8.101 8.370 0.035 -0.252 0.527 66 G N -1.327 107.490 108.800 0.029 0.000 2.284 66 G HA2 -0.471 3.521 3.960 0.021 0.000 0.247 66 G HA3 -0.471 3.502 3.960 0.022 0.000 0.247 66 G C -1.501 173.415 174.900 0.027 0.000 1.012 66 G CA 0.513 45.627 45.100 0.024 0.000 0.618 66 G HN 0.464 8.760 8.290 0.029 0.011 0.521 67 E N -1.328 118.894 120.200 0.037 0.000 2.370 67 E HA 0.429 4.799 4.350 0.034 0.000 0.259 67 E C -2.012 174.623 176.600 0.058 0.000 0.947 67 E CA -2.622 53.804 56.400 0.044 0.000 0.809 67 E CB 3.759 33.490 29.700 0.051 0.000 1.300 67 E HN -0.734 7.794 8.360 0.041 -0.143 0.419 68 C N 3.106 122.452 119.300 0.077 0.000 2.258 68 C HA 0.198 4.713 4.460 0.091 0.000 0.321 68 C C -1.181 173.906 174.990 0.162 0.000 1.168 68 C CA -1.626 57.458 59.018 0.110 0.000 1.531 68 C CB 0.612 28.420 27.740 0.114 0.000 2.095 68 C HN 0.228 8.502 8.230 0.074 0.000 0.449 69 D N 8.728 129.214 120.400 0.145 0.000 2.363 69 D HA 0.029 4.771 4.640 0.170 0.000 0.240 69 D C 0.568 176.978 176.300 0.183 0.000 1.236 69 D CA 0.500 54.599 54.000 0.165 0.000 0.927 69 D CB 0.656 41.545 40.800 0.149 0.000 1.150 69 D HN -0.234 8.205 8.370 0.116 0.000 0.458 70 F N 2.145 122.056 119.950 -0.064 0.000 2.134 70 F HA -0.428 3.842 4.527 -0.429 0.000 0.299 70 F C 1.163 176.942 175.800 -0.036 0.000 1.097 70 F CA 4.298 62.143 58.000 -0.259 0.000 1.264 70 F CB 0.612 39.350 39.000 -0.437 0.000 1.001 70 F HN 0.685 9.113 8.300 0.213 0.000 0.479 71 Q N -1.717 118.065 119.800 -0.030 0.000 2.002 71 Q HA -0.403 3.789 4.340 -0.246 0.000 0.204 71 Q C 2.401 178.334 176.000 -0.112 0.000 0.988 71 Q CA 3.557 59.291 55.803 -0.115 0.000 0.843 71 Q CB -1.206 27.547 28.738 0.024 0.000 0.908 71 Q HN 0.385 8.758 8.270 0.172 0.000 0.420 72 E N -0.487 119.707 120.200 -0.011 0.000 2.085 72 E HA -0.294 4.048 4.350 -0.013 0.000 0.194 72 E C 2.128 178.731 176.600 0.005 0.000 0.994 72 E CA 2.544 58.949 56.400 0.008 0.000 0.801 72 E CB -0.594 29.139 29.700 0.054 0.000 0.743 72 E HN 0.089 8.469 8.360 0.034 0.000 0.453 73 F N 2.107 121.995 119.950 -0.104 0.000 2.115 73 F HA -0.390 4.152 4.527 0.024 0.000 0.300 73 F C 1.815 177.543 175.800 -0.120 0.000 1.092 73 F CA 3.357 61.313 58.000 -0.073 0.000 1.245 73 F CB 0.223 39.177 39.000 -0.077 0.000 0.995 73 F HN 0.393 8.665 8.300 0.143 0.114 0.481 74 M N -3.180 116.262 119.600 -0.263 0.000 2.229 74 M HA -0.375 3.903 4.480 -0.337 0.000 0.264 74 M C 2.055 178.207 176.300 -0.247 0.000 1.063 74 M CA 1.789 56.900 55.300 -0.315 0.000 1.114 74 M CB -1.808 30.592 32.600 -0.333 0.000 1.387 74 M HN -0.271 7.764 8.290 -0.256 0.102 0.420 75 A N 0.886 123.603 122.820 -0.172 0.000 1.845 75 A HA -0.281 3.962 4.320 -0.128 0.000 0.215 75 A C 1.741 179.243 177.584 -0.137 0.000 1.195 75 A CA 3.091 55.056 52.037 -0.121 0.000 0.616 75 A CB -1.364 17.601 19.000 -0.059 0.000 0.832 75 A HN -0.011 7.903 8.150 -0.151 0.145 0.443 76 F N -0.496 119.295 119.950 -0.265 0.000 2.161 76 F HA -0.442 3.972 4.527 -0.188 0.000 0.300 76 F C 1.539 177.137 175.800 -0.336 0.000 1.089 76 F CA 3.928 61.765 58.000 -0.271 0.000 1.282 76 F CB 0.268 39.096 39.000 -0.287 0.000 1.010 76 F HN -0.087 8.219 8.300 0.011 0.000 0.485 77 V N -0.863 118.858 119.914 -0.321 0.000 2.295 77 V HA -0.595 3.344 4.120 -0.301 0.000 0.246 77 V C 1.958 177.873 176.094 -0.298 0.000 1.049 77 V CA 4.310 66.404 62.300 -0.343 0.000 1.024 77 V CB -0.500 31.109 31.823 -0.357 0.000 0.648 77 V HN -0.010 7.872 8.190 -0.370 0.087 0.447 78 S N 0.153 115.700 115.700 -0.255 0.000 2.368 78 S HA -0.307 4.054 4.470 -0.182 0.000 0.224 78 S C 2.211 176.660 174.600 -0.252 0.000 1.029 78 S CA 3.642 61.717 58.200 -0.209 0.000 0.988 78 S CB 0.116 63.219 63.200 -0.160 0.000 0.838 78 S HN 0.117 8.083 8.310 -0.246 0.196 0.462 79 M N 4.201 123.615 119.600 -0.309 0.000 2.106 79 M HA -0.376 3.955 4.480 -0.248 0.000 0.259 79 M C 1.926 177.993 176.300 -0.388 0.000 1.068 79 M CA 3.789 58.886 55.300 -0.339 0.000 1.100 79 M CB 0.023 32.377 32.600 -0.410 0.000 1.351 79 M HN 0.751 8.672 8.290 -0.299 0.190 0.404 80 V N -3.063 116.556 119.914 -0.492 0.000 2.594 80 V HA -0.385 3.499 4.120 -0.393 0.000 0.253 80 V C 1.645 177.570 176.094 -0.282 0.000 1.069 80 V CA 4.280 66.339 62.300 -0.401 0.000 1.082 80 V CB -0.853 30.735 31.823 -0.392 0.000 0.680 80 V HN -0.040 7.793 8.190 -0.584 0.007 0.469 81 T N 0.429 114.834 114.554 -0.247 0.000 2.814 81 T HA -0.138 4.109 4.350 -0.172 0.000 0.254 81 T C 1.098 175.688 174.700 -0.183 0.000 1.037 81 T CA 4.187 66.176 62.100 -0.184 0.000 1.143 81 T CB -0.017 68.761 68.868 -0.149 0.000 0.866 81 T HN 0.216 8.095 8.240 -0.268 0.200 0.431 82 T N -0.611 113.828 114.554 -0.191 0.000 3.035 82 T HA -0.244 4.008 4.350 -0.165 0.000 0.268 82 T C 1.046 175.593 174.700 -0.255 0.000 1.109 82 T CA 2.142 64.129 62.100 -0.187 0.000 1.119 82 T CB 0.213 68.990 68.868 -0.152 0.000 0.900 82 T HN 0.064 8.070 8.240 -0.198 0.116 0.503 83 A N 0.912 123.575 122.820 -0.261 0.000 1.872 83 A HA -0.062 4.102 4.320 -0.260 0.000 0.214 83 A C 0.493 177.872 177.584 -0.342 0.000 1.187 83 A CA 1.564 53.437 52.037 -0.273 0.000 0.614 83 A CB 0.275 19.136 19.000 -0.232 0.000 0.826 83 A HN 0.371 8.225 8.150 -0.254 0.143 0.442 84 C N -0.320 118.816 119.300 -0.273 0.000 2.585 84 C HA -0.046 4.320 4.460 -0.157 0.000 0.406 84 C C -0.443 174.410 174.990 -0.229 0.000 1.312 84 C CA 0.686 59.580 59.018 -0.207 0.000 1.924 84 C CB -0.429 27.217 27.740 -0.157 0.000 2.578 84 C HN -0.639 7.444 8.230 -0.246 0.000 0.580 85 H N 3.438 122.513 119.070 0.007 0.000 2.546 85 H HA 0.103 4.670 4.556 0.018 0.000 0.365 85 H C -0.076 175.300 175.328 0.080 0.000 1.220 85 H CA -0.143 55.925 56.048 0.033 0.000 1.386 85 H CB 1.438 31.222 29.762 0.036 0.000 1.510 85 H HN 0.196 8.509 8.280 0.056 0.000 0.591 86 E N 0.556 120.887 120.200 0.218 0.000 2.292 86 E HA -0.119 4.395 4.350 0.273 0.000 0.265 86 E C -0.375 176.351 176.600 0.209 0.000 1.093 86 E CA 0.576 57.111 56.400 0.225 0.000 0.922 86 E CB -0.152 29.655 29.700 0.177 0.000 1.001 86 E HN 0.442 8.932 8.360 0.217 0.000 0.444 87 F N 6.150 126.102 119.950 0.004 0.000 2.695 87 F HA 0.148 4.639 4.527 -0.061 0.000 0.303 87 F C -0.333 175.319 175.800 -0.246 0.000 1.091 87 F CA -0.102 57.805 58.000 -0.156 0.000 1.300 87 F CB 0.894 39.726 39.000 -0.280 0.000 1.071 87 F HN 0.482 8.950 8.300 0.281 0.000 0.578 88 F N -2.536 117.475 119.950 0.101 0.000 2.773 88 F HA 0.062 4.635 4.527 0.077 0.000 0.304 88 F C -0.065 175.713 175.800 -0.036 0.000 1.129 88 F CA -0.050 57.978 58.000 0.047 0.000 1.378 88 F CB -0.922 38.117 39.000 0.066 0.000 1.095 88 F HN -0.387 8.055 8.300 0.342 0.064 0.565 89 E N -2.834 117.385 120.200 0.032 0.000 2.478 89 E HA -0.109 4.265 4.350 0.040 0.000 0.194 89 E C -0.297 176.278 176.600 -0.042 0.000 1.045 89 E CA 0.262 56.666 56.400 0.006 0.000 0.868 89 E CB 0.324 30.024 29.700 -0.000 0.000 0.885 89 E HN -0.078 8.162 8.360 -0.039 0.096 0.505 90 H N 0.705 119.617 119.070 -0.264 0.000 2.463 90 H HA 0.141 4.583 4.556 -0.190 0.000 0.332 90 H C -0.372 174.857 175.328 -0.165 0.000 1.127 90 H CA -0.542 55.343 56.048 -0.271 0.000 1.238 90 H CB 1.409 30.877 29.762 -0.491 0.000 1.478 90 H HN -0.835 7.263 8.280 -0.208 0.057 0.499 91 E N 0.000 119.704 120.200 -0.826 0.000 2.725 91 E HA 0.000 4.196 4.350 -0.257 0.000 0.291 91 E CA 0.000 56.107 56.400 -0.489 0.000 0.976 91 E CB 0.000 29.429 29.700 -0.451 0.000 0.812 91 E HN 0.000 7.718 8.360 -1.071 0.000 0.440