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 1jli_1_A DATA FIRST_RESID 14 DATA SEQUENCE ANcSIMIDEI IHHLKRPPNP LLDPNNLNSE DMDILMERNL RTPNLLAFVR DATA SEQUENCE AVKHLENASA IESILKNLLP cLPLATAAPT RHPIHIKDGD WNEFRRKLTF DATA SEQUENCE YLKTLENAQA QQ 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 14 A HA 0.000 4.321 4.320 0.002 0.000 0.244 14 A C 0.000 177.584 177.584 -0.001 0.000 1.274 14 A CA 0.000 52.038 52.037 0.001 0.000 0.836 14 A CB 0.000 19.002 19.000 0.003 0.000 0.831 15 N N 0.693 119.393 118.700 -0.000 0.000 2.620 15 N HA 0.092 4.830 4.740 -0.004 0.000 0.277 15 N C 0.111 175.620 175.510 -0.002 0.000 1.726 15 N CA 0.158 53.207 53.050 -0.003 0.000 0.840 15 N CB 0.106 38.591 38.487 -0.004 0.000 1.379 15 N HN 0.059 8.440 8.380 0.002 0.000 0.506 16 c N -0.516 118.083 118.600 -0.001 0.000 2.411 16 c HA -0.282 4.290 4.570 0.005 0.000 0.279 16 c C 1.467 175.553 174.090 -0.007 0.000 1.288 16 c CA 1.844 58.173 56.329 -0.000 0.000 1.764 16 c CB -0.540 41.970 42.510 0.001 0.000 1.974 16 c HN 0.433 8.663 8.230 -0.001 0.000 0.498 17 S N -1.815 113.879 115.700 -0.011 0.000 2.383 17 S HA -0.305 4.151 4.470 -0.024 0.000 0.227 17 S C 1.206 175.797 174.600 -0.016 0.000 1.026 17 S CA 2.614 60.803 58.200 -0.017 0.000 0.981 17 S CB -0.246 62.943 63.200 -0.017 0.000 0.818 17 S HN -0.079 8.206 8.310 -0.009 0.019 0.472 18 I N 2.330 122.893 120.570 -0.011 0.000 2.394 18 I HA -0.405 3.757 4.170 -0.013 0.000 0.251 18 I C 1.816 177.929 176.117 -0.008 0.000 1.136 18 I CA 2.817 64.110 61.300 -0.011 0.000 1.425 18 I CB -0.188 37.805 38.000 -0.011 0.000 1.079 18 I HN -0.768 7.342 8.210 -0.009 0.094 0.425 19 M N -2.000 117.599 119.600 -0.002 0.000 2.446 19 M HA -0.343 4.144 4.480 0.011 0.000 0.263 19 M C 1.896 178.201 176.300 0.007 0.000 1.066 19 M CA 3.409 58.714 55.300 0.008 0.000 1.087 19 M CB -0.197 32.411 32.600 0.014 0.000 1.406 19 M HN -0.618 7.570 8.290 -0.003 0.101 0.459 20 I N -0.492 120.073 120.570 -0.008 0.000 2.405 20 I HA -0.394 3.767 4.170 -0.015 0.000 0.236 20 I C 1.300 177.407 176.117 -0.017 0.000 1.071 20 I CA 3.616 64.903 61.300 -0.022 0.000 1.398 20 I CB 0.221 38.191 38.000 -0.051 0.000 1.162 20 I HN -0.647 7.383 8.210 -0.012 0.173 0.432 21 D N -1.405 118.983 120.400 -0.020 0.000 2.311 21 D HA -0.326 4.306 4.640 -0.014 0.000 0.212 21 D C 2.083 178.383 176.300 0.000 0.000 0.972 21 D CA 3.057 57.050 54.000 -0.012 0.000 0.887 21 D CB 0.095 40.887 40.800 -0.013 0.000 0.915 21 D HN -0.640 7.859 8.370 -0.024 -0.144 0.497 22 E N -1.117 119.083 120.200 -0.001 0.000 2.107 22 E HA -0.249 4.096 4.350 -0.009 0.000 0.191 22 E C 2.327 178.935 176.600 0.013 0.000 0.982 22 E CA 2.437 58.833 56.400 -0.006 0.000 0.809 22 E CB 0.054 29.743 29.700 -0.019 0.000 0.756 22 E HN -0.567 7.740 8.360 -0.004 0.050 0.459 23 I N -0.647 119.942 120.570 0.032 0.000 2.493 23 I HA -0.358 3.876 4.170 0.106 0.000 0.254 23 I C 2.150 178.288 176.117 0.036 0.000 1.160 23 I CA 3.186 64.523 61.300 0.061 0.000 1.445 23 I CB -0.063 37.976 38.000 0.065 0.000 1.086 23 I HN -0.545 7.679 8.210 0.024 0.000 0.433 24 I N -1.450 119.131 120.570 0.018 0.000 2.423 24 I HA -0.460 3.705 4.170 -0.007 0.000 0.254 24 I C 2.112 178.215 176.117 -0.023 0.000 1.151 24 I CA 1.651 62.949 61.300 -0.004 0.000 1.421 24 I CB -2.131 35.865 38.000 -0.006 0.000 1.079 24 I HN -0.490 7.610 8.210 0.016 0.119 0.431 25 H N 1.051 120.048 119.070 -0.122 0.000 2.357 25 H HA -0.279 4.188 4.556 -0.149 0.000 0.301 25 H C 0.647 175.833 175.328 -0.236 0.000 1.082 25 H CA 3.248 59.179 56.048 -0.195 0.000 1.342 25 H CB 0.566 30.166 29.762 -0.270 0.000 1.389 25 H HN -0.508 7.667 8.280 0.074 0.149 0.511 26 H N -3.683 115.431 119.070 0.073 0.000 2.533 26 H HA -0.004 4.539 4.556 -0.021 0.000 0.271 26 H C -0.208 174.934 175.328 -0.310 0.000 1.000 26 H CA -0.263 55.733 56.048 -0.087 0.000 1.149 26 H CB 0.090 29.784 29.762 -0.113 0.000 1.375 26 H HN -0.515 7.694 8.280 0.054 0.103 0.582 27 L N 0.153 121.289 121.223 -0.146 0.000 2.959 27 L HA 0.172 4.239 4.340 -0.455 0.000 0.236 27 L C -1.961 174.816 176.870 -0.155 0.000 1.296 27 L CA -0.197 54.501 54.840 -0.236 0.000 1.047 27 L CB -0.213 41.776 42.059 -0.116 0.000 1.395 27 L HN -0.765 7.201 8.230 -0.083 0.215 0.492 28 K N -0.685 119.614 120.400 -0.169 0.000 3.218 28 K HA 0.127 4.398 4.320 -0.082 0.000 0.187 28 K C -1.426 175.112 176.600 -0.103 0.000 1.186 28 K CA 0.341 56.558 56.287 -0.116 0.000 0.827 28 K CB 0.391 32.812 32.500 -0.131 0.000 1.083 28 K HN -0.492 7.582 8.250 -0.203 0.054 0.583 29 R N 1.951 122.394 120.500 -0.095 0.000 2.754 29 R HA 0.279 4.592 4.340 -0.044 0.000 0.255 29 R C -2.167 174.126 176.300 -0.012 0.000 1.723 29 R CA -1.943 54.122 56.100 -0.058 0.000 1.596 29 R CB 0.670 30.923 30.300 -0.078 0.000 1.424 29 R HN 0.047 8.255 8.270 -0.103 0.000 0.662 30 P HA 0.357 4.814 4.420 0.061 0.000 0.282 30 P C -1.571 175.751 177.300 0.036 0.000 1.274 30 P CA -1.420 61.701 63.100 0.036 0.000 0.770 30 P CB -0.116 31.602 31.700 0.030 0.000 0.867 31 P HA 0.070 4.511 4.420 0.035 0.000 0.209 31 P C -0.938 176.384 177.300 0.037 0.000 1.201 31 P CA 0.225 63.352 63.100 0.044 0.000 0.911 31 P CB 0.793 32.528 31.700 0.058 0.000 0.758 32 N N -2.954 115.771 118.700 0.042 0.000 2.591 32 N HA 0.328 5.085 4.740 0.028 0.000 0.263 32 N C -2.785 172.747 175.510 0.036 0.000 1.308 32 N CA -1.100 51.970 53.050 0.033 0.000 0.837 32 N CB 2.396 40.900 38.487 0.028 0.000 1.548 32 N HN -0.243 8.168 8.380 0.051 0.000 0.493 33 P HA 0.267 4.708 4.420 0.035 0.000 0.282 33 P C -1.374 175.943 177.300 0.027 0.000 1.274 33 P CA 0.044 63.162 63.100 0.029 0.000 0.770 33 P CB 0.421 32.135 31.700 0.023 0.000 0.867 34 L N 3.973 125.214 121.223 0.030 0.000 2.216 34 L HA 0.293 4.646 4.340 0.023 0.000 0.260 34 L C -0.011 176.872 176.870 0.022 0.000 1.036 34 L CA -0.821 54.034 54.840 0.026 0.000 0.914 34 L CB 1.630 43.708 42.059 0.030 0.000 1.501 34 L HN -0.039 8.213 8.230 0.035 0.000 0.485 35 L N -0.274 120.960 121.223 0.019 0.000 2.984 35 L HA 0.270 4.619 4.340 0.015 0.000 0.246 35 L C -0.990 175.888 176.870 0.014 0.000 1.268 35 L CA -0.102 54.747 54.840 0.015 0.000 1.054 35 L CB -0.021 42.045 42.059 0.012 0.000 1.393 35 L HN -0.023 8.218 8.230 0.018 0.000 0.532 36 D N 1.191 121.601 120.400 0.017 0.000 2.339 36 D HA 0.136 4.781 4.640 0.009 0.000 0.245 36 D C -0.520 175.783 176.300 0.006 0.000 1.115 36 D CA -0.900 53.107 54.000 0.013 0.000 0.917 36 D CB 0.900 41.712 40.800 0.020 0.000 1.192 36 D HN -0.616 7.688 8.370 0.022 0.080 0.428 37 P HA -0.006 4.409 4.420 -0.009 0.000 0.237 37 P C -1.532 175.749 177.300 -0.032 0.000 1.178 37 P CA 0.295 63.385 63.100 -0.017 0.000 0.766 37 P CB 0.522 32.206 31.700 -0.027 0.000 0.876 38 N N -0.896 117.790 118.700 -0.024 0.000 2.349 38 N HA -0.331 4.359 4.740 -0.084 0.000 0.296 38 N C -1.432 174.071 175.510 -0.012 0.000 1.304 38 N CA -0.193 52.838 53.050 -0.031 0.000 1.051 38 N CB -2.311 36.188 38.487 0.020 0.000 1.466 38 N HN 0.033 8.339 8.380 -0.009 0.069 0.487 39 N N -1.110 117.570 118.700 -0.035 0.000 3.521 39 N HA 0.010 4.759 4.740 0.019 0.003 0.228 39 N C -2.232 173.273 175.510 -0.008 0.000 1.328 39 N CA 0.298 53.347 53.050 -0.002 0.000 0.907 39 N CB 3.138 41.632 38.487 0.012 0.000 1.487 39 N HN -0.538 7.958 8.380 -0.073 -0.159 0.503 40 L N -4.208 117.027 121.223 0.020 0.000 2.313 40 L HA 0.405 4.757 4.340 0.020 0.000 0.268 40 L C -1.867 175.022 176.870 0.032 0.000 1.010 40 L CA -1.655 53.204 54.840 0.032 0.000 0.814 40 L CB 2.259 44.360 42.059 0.071 0.000 1.304 40 L HN -0.044 8.206 8.230 0.034 0.000 0.441 41 N N -0.568 118.154 118.700 0.037 0.000 2.725 41 N HA 0.259 5.010 4.740 0.018 0.000 0.312 41 N C 0.372 175.898 175.510 0.028 0.000 1.295 41 N CA -1.180 51.886 53.050 0.027 0.000 0.914 41 N CB 2.436 40.939 38.487 0.027 0.000 1.177 41 N HN -0.246 8.341 8.380 0.046 -0.179 0.601 42 S N -0.075 115.636 115.700 0.018 0.000 2.383 42 S HA -0.234 4.237 4.470 0.002 0.000 0.227 42 S C 1.428 176.049 174.600 0.035 0.000 1.026 42 S CA 3.895 62.104 58.200 0.014 0.000 0.981 42 S CB 0.111 63.314 63.200 0.006 0.000 0.818 42 S HN 0.425 8.743 8.310 0.014 0.000 0.472 43 E N 1.560 121.782 120.200 0.036 0.000 2.072 43 E HA -0.281 4.094 4.350 0.042 0.000 0.191 43 E C 1.469 178.109 176.600 0.067 0.000 0.985 43 E CA 3.017 59.443 56.400 0.043 0.000 0.801 43 E CB -0.362 29.356 29.700 0.030 0.000 0.750 43 E HN 0.372 8.750 8.360 0.029 0.000 0.452 44 D N -1.742 118.702 120.400 0.073 0.000 2.178 44 D HA -0.292 4.400 4.640 0.086 0.000 0.201 44 D C 1.985 178.383 176.300 0.163 0.000 0.980 44 D CA 3.659 57.718 54.000 0.098 0.000 0.842 44 D CB -0.385 40.466 40.800 0.086 0.000 0.948 44 D HN -0.006 8.400 8.370 0.059 0.000 0.472 45 M N -1.351 118.348 119.600 0.165 0.000 2.086 45 M HA -0.477 4.262 4.480 0.432 0.000 0.261 45 M C 1.043 177.554 176.300 0.352 0.000 1.067 45 M CA 4.956 60.424 55.300 0.279 0.000 1.116 45 M CB -0.007 32.638 32.600 0.074 0.000 1.348 45 M HN -0.614 7.622 8.290 0.107 0.119 0.407 46 D N -2.471 118.049 120.400 0.200 0.000 2.221 46 D HA -0.253 4.503 4.640 0.193 0.000 0.204 46 D C 2.365 178.758 176.300 0.154 0.000 0.982 46 D CA 3.536 57.636 54.000 0.167 0.000 0.857 46 D CB -0.684 40.174 40.800 0.097 0.000 0.934 46 D HN -0.387 8.067 8.370 0.140 0.000 0.475 47 I N -0.338 120.323 120.570 0.151 0.000 2.094 47 I HA -0.456 3.771 4.170 0.095 0.000 0.234 47 I C 2.299 178.506 176.117 0.149 0.000 1.063 47 I CA 3.403 64.777 61.300 0.123 0.000 1.328 47 I CB 0.127 38.188 38.000 0.102 0.000 1.058 47 I HN -0.970 7.185 8.210 0.155 0.149 0.400 48 L N -2.613 118.731 121.223 0.202 0.000 2.351 48 L HA -0.290 4.534 4.340 0.337 -0.282 0.220 48 L C 2.659 179.506 176.870 -0.038 0.000 1.127 48 L CA 2.685 57.652 54.840 0.213 0.000 0.786 48 L CB -0.467 41.767 42.059 0.291 0.000 0.914 48 L HN -0.612 7.755 8.230 0.228 0.000 0.443 49 M N -1.460 118.145 119.600 0.008 0.000 2.394 49 M HA -0.079 4.220 4.480 -0.302 0.000 0.266 49 M C -0.288 176.015 176.300 0.004 0.000 1.098 49 M CA 1.599 56.866 55.300 -0.054 0.000 1.149 49 M CB 1.113 33.850 32.600 0.229 0.000 1.369 49 M HN -0.677 7.558 8.290 0.167 0.155 0.450 50 E N 0.128 120.359 120.200 0.051 0.000 2.491 50 E HA -0.250 4.122 4.350 0.037 0.000 0.250 50 E C 0.166 176.780 176.600 0.023 0.000 1.061 50 E CA 1.265 57.689 56.400 0.041 0.000 0.942 50 E CB -0.357 29.374 29.700 0.052 0.000 0.957 50 E HN -0.581 7.732 8.360 0.081 0.096 0.480 51 R N 5.925 126.428 120.500 0.005 0.000 2.103 51 R HA -0.458 3.863 4.340 -0.031 0.000 0.242 51 R C 2.133 178.441 176.300 0.013 0.000 1.142 51 R CA 3.225 59.320 56.100 -0.008 0.000 0.960 51 R CB -0.427 29.866 30.300 -0.012 0.000 0.858 51 R HN 0.135 8.409 8.270 0.007 0.000 0.439 52 N N -2.232 116.482 118.700 0.022 0.000 2.270 52 N HA -0.211 4.546 4.740 0.027 0.000 0.181 52 N C 0.328 175.867 175.510 0.048 0.000 1.016 52 N CA 2.061 55.129 53.050 0.030 0.000 0.870 52 N CB -0.124 38.378 38.487 0.025 0.000 0.979 52 N HN -0.001 8.386 8.380 0.020 0.005 0.431 53 L N -3.876 117.381 121.223 0.056 0.000 2.645 53 L HA 0.106 4.487 4.340 0.069 0.000 0.234 53 L C 0.476 177.423 176.870 0.127 0.000 1.165 53 L CA -0.620 54.266 54.840 0.077 0.000 0.944 53 L CB -2.105 39.996 42.059 0.070 0.000 1.149 53 L HN -0.730 7.411 8.230 0.048 0.117 0.446 54 R N 0.766 121.348 120.500 0.136 0.000 2.055 54 R HA -0.073 4.723 4.340 0.380 -0.228 0.226 54 R C 1.946 178.458 176.300 0.353 0.000 1.135 54 R CA 3.032 59.287 56.100 0.258 0.000 0.959 54 R CB -0.489 29.857 30.300 0.077 0.000 0.854 54 R HN -0.771 7.366 8.270 0.088 0.186 0.431 55 T N 0.540 115.219 114.554 0.208 0.000 2.684 55 T HA -0.168 4.332 4.350 0.249 0.000 0.267 55 T C -0.589 174.206 174.700 0.157 0.000 1.036 55 T CA 5.906 68.121 62.100 0.191 0.000 1.148 55 T CB -1.867 67.068 68.868 0.112 0.000 0.863 55 T HN 0.233 8.557 8.240 0.139 0.000 0.436 56 P HA -0.126 4.316 4.420 0.037 0.000 0.220 56 P C 0.990 178.289 177.300 -0.001 0.000 1.148 56 P CA 2.740 65.869 63.100 0.048 0.000 0.803 56 P CB -0.542 31.182 31.700 0.040 0.000 0.782 57 N N -0.707 118.014 118.700 0.035 0.000 2.244 57 N HA -0.275 4.254 4.740 -0.351 0.000 0.183 57 N C 2.155 177.534 175.510 -0.219 0.000 1.016 57 N CA 2.552 55.486 53.050 -0.195 0.000 0.866 57 N CB -0.379 38.108 38.487 -0.000 0.000 0.980 57 N HN -0.520 7.818 8.380 0.143 0.128 0.430 58 L N -0.405 120.936 121.223 0.197 0.000 2.191 58 L HA -0.301 4.379 4.340 0.567 0.000 0.212 58 L C 1.316 178.267 176.870 0.136 0.000 1.103 58 L CA 3.062 58.095 54.840 0.322 0.000 0.769 58 L CB 0.032 42.293 42.059 0.336 0.000 0.908 58 L HN -0.427 7.833 8.230 0.267 0.131 0.438 59 L N -1.647 119.596 121.223 0.034 0.000 2.056 59 L HA -0.348 4.010 4.340 0.029 0.000 0.207 59 L C 1.470 178.299 176.870 -0.068 0.000 1.078 59 L CA 3.061 57.899 54.840 -0.004 0.000 0.749 59 L CB -0.527 41.520 42.059 -0.019 0.000 0.901 59 L HN -0.897 7.201 8.230 0.031 0.151 0.433 60 A N -1.817 120.884 122.820 -0.199 0.000 2.167 60 A HA -0.103 4.108 4.320 -0.182 0.000 0.214 60 A C 2.252 179.646 177.584 -0.316 0.000 1.151 60 A CA 2.547 54.407 52.037 -0.295 0.000 0.735 60 A CB -0.977 17.766 19.000 -0.427 0.000 0.802 60 A HN -0.495 7.423 8.150 -0.236 0.090 0.467 61 F N -1.662 118.258 119.950 -0.049 0.000 2.473 61 F HA -0.017 4.583 4.527 0.122 0.000 0.294 61 F C 1.494 177.344 175.800 0.083 0.000 1.103 61 F CA 2.281 60.300 58.000 0.033 0.000 1.442 61 F CB 0.335 39.288 39.000 -0.078 0.000 1.097 61 F HN -0.301 7.724 8.300 -0.123 0.201 0.547 62 V N -1.279 118.753 119.914 0.197 0.000 2.788 62 V HA -0.371 3.828 4.120 0.132 0.000 0.251 62 V C 1.588 177.726 176.094 0.072 0.000 1.068 62 V CA 2.562 64.935 62.300 0.123 0.000 1.090 62 V CB -0.666 31.212 31.823 0.090 0.000 0.710 62 V HN -0.036 8.241 8.190 0.146 0.000 0.467 63 R N -0.649 119.873 120.500 0.036 0.000 2.055 63 R HA -0.190 4.137 4.340 -0.021 0.000 0.226 63 R C 1.901 178.191 176.300 -0.016 0.000 1.135 63 R CA 2.866 58.954 56.100 -0.020 0.000 0.959 63 R CB -0.181 30.078 30.300 -0.068 0.000 0.854 63 R HN -0.570 7.716 8.270 0.027 0.000 0.431 64 A N -1.481 121.367 122.820 0.046 0.000 1.930 64 A HA -0.167 4.163 4.320 0.017 0.000 0.217 64 A C 2.245 180.020 177.584 0.318 0.000 1.175 64 A CA 2.694 54.832 52.037 0.168 0.000 0.627 64 A CB -0.638 18.442 19.000 0.133 0.000 0.815 64 A HN -0.587 7.582 8.150 0.032 0.000 0.443 65 V N -2.290 117.757 119.914 0.222 0.000 2.720 65 V HA -0.291 3.492 4.120 -0.563 0.000 0.256 65 V C 0.723 176.768 176.094 -0.081 0.000 1.082 65 V CA 2.426 64.642 62.300 -0.140 0.000 1.101 65 V CB -0.438 31.328 31.823 -0.095 0.000 0.693 65 V HN -0.504 7.857 8.190 0.285 0.000 0.479 66 K N -3.886 116.535 120.400 0.034 0.000 2.097 66 K HA -0.200 4.140 4.320 0.033 0.000 0.205 66 K C 0.825 177.524 176.600 0.165 0.000 1.050 66 K CA 1.584 57.922 56.287 0.084 0.000 0.938 66 K CB -0.181 32.391 32.500 0.120 0.000 0.718 66 K HN -0.789 7.347 8.250 0.056 0.147 0.442 67 H N -3.043 116.002 119.070 -0.042 0.000 2.539 67 H HA -0.024 4.501 4.556 -0.052 0.000 0.267 67 H C -0.217 175.047 175.328 -0.105 0.000 0.982 67 H CA -0.969 55.050 56.048 -0.048 0.000 1.146 67 H CB 0.867 30.622 29.762 -0.012 0.000 1.382 67 H HN -0.609 7.706 8.280 0.228 0.103 0.577 68 L N 1.985 123.146 121.223 -0.102 0.000 2.334 68 L HA 0.187 4.553 4.340 -0.332 -0.224 0.286 68 L C -1.116 175.518 176.870 -0.394 0.000 1.108 68 L CA -1.493 53.087 54.840 -0.433 0.000 0.875 68 L CB 0.237 41.640 42.059 -1.093 0.000 1.246 68 L HN -0.916 7.118 8.230 -0.084 0.146 0.439 69 E N 7.564 127.606 120.200 -0.264 0.000 2.452 69 E HA -0.289 3.989 4.350 -0.121 0.000 0.261 69 E C -0.433 176.095 176.600 -0.121 0.000 0.987 69 E CA 1.704 58.011 56.400 -0.154 0.000 0.926 69 E CB 0.642 30.289 29.700 -0.089 0.000 0.934 69 E HN -0.101 8.126 8.360 -0.221 0.000 0.452 70 N N -0.485 118.193 118.700 -0.037 0.000 2.850 70 N HA -0.299 4.461 4.740 0.033 0.000 0.249 70 N C -1.380 174.208 175.510 0.130 0.000 1.060 70 N CA 1.439 54.529 53.050 0.065 0.000 0.825 70 N CB -0.500 38.089 38.487 0.170 0.000 1.132 70 N HN 0.515 8.866 8.380 -0.048 0.000 0.564 71 A N -2.890 119.924 122.820 -0.011 0.000 2.609 71 A HA 0.390 4.866 4.320 0.259 0.000 0.286 71 A C -0.119 177.446 177.584 -0.031 0.000 1.138 71 A CA -0.079 51.981 52.037 0.038 0.000 0.960 71 A CB 0.493 19.276 19.000 -0.362 0.000 1.208 71 A HN -0.373 7.673 8.150 -0.110 0.038 0.541 72 S N 1.526 117.207 115.700 -0.031 0.000 2.356 72 S HA -0.268 4.432 4.470 -0.029 -0.247 0.223 72 S C 1.705 176.306 174.600 0.002 0.000 1.032 72 S CA 2.289 60.477 58.200 -0.020 0.000 1.005 72 S CB -0.535 62.655 63.200 -0.017 0.000 0.867 72 S HN 0.134 8.427 8.310 -0.029 0.000 0.449 73 A N 0.702 123.525 122.820 0.005 0.000 1.978 73 A HA -0.217 4.110 4.320 0.012 0.000 0.220 73 A C 2.185 179.788 177.584 0.033 0.000 1.170 73 A CA 2.696 54.740 52.037 0.011 0.000 0.636 73 A CB -0.762 18.234 19.000 -0.006 0.000 0.810 73 A HN 0.141 8.289 8.150 -0.002 0.000 0.448 74 I N -1.590 119.010 120.570 0.051 0.000 2.286 74 I HA -0.542 3.679 4.170 0.085 0.000 0.245 74 I C 1.230 177.389 176.117 0.069 0.000 1.104 74 I CA 3.520 64.871 61.300 0.085 0.000 1.397 74 I CB -0.087 38.011 38.000 0.165 0.000 1.072 74 I HN -0.877 7.230 8.210 0.050 0.133 0.417 75 E N 0.331 120.557 120.200 0.044 0.000 2.209 75 E HA -0.470 3.924 4.350 0.073 0.000 0.196 75 E C 2.279 178.912 176.600 0.054 0.000 0.993 75 E CA 3.397 59.828 56.400 0.050 0.000 0.819 75 E CB -0.889 28.828 29.700 0.028 0.000 0.745 75 E HN -0.319 7.961 8.360 0.024 0.094 0.477 76 S N 0.342 116.069 115.700 0.044 0.000 2.368 76 S HA -0.201 4.292 4.470 0.038 0.000 0.224 76 S C 2.080 176.710 174.600 0.049 0.000 1.029 76 S CA 3.668 61.892 58.200 0.040 0.000 0.988 76 S CB -0.049 63.169 63.200 0.030 0.000 0.838 76 S HN -0.488 7.709 8.310 0.038 0.136 0.462 77 I N 1.955 122.559 120.570 0.056 0.000 2.094 77 I HA -0.325 3.875 4.170 0.049 0.000 0.234 77 I C 2.378 178.540 176.117 0.076 0.000 1.063 77 I CA 1.815 63.151 61.300 0.060 0.000 1.328 77 I CB -0.774 37.264 38.000 0.063 0.000 1.058 77 I HN -0.844 7.304 8.210 0.056 0.097 0.400 78 L N -1.764 119.517 121.223 0.097 0.000 2.021 78 L HA -0.553 3.879 4.340 0.153 0.000 0.215 78 L C 1.953 178.900 176.870 0.129 0.000 1.074 78 L CA 3.771 58.693 54.840 0.136 0.000 0.760 78 L CB -0.929 41.224 42.059 0.158 0.000 0.889 78 L HN -0.201 8.085 8.230 0.095 0.000 0.433 79 K N -3.809 116.654 120.400 0.104 0.000 2.103 79 K HA -0.393 3.986 4.320 0.098 0.000 0.207 79 K C 2.496 179.140 176.600 0.072 0.000 1.048 79 K CA 3.049 59.388 56.287 0.086 0.000 0.930 79 K CB -0.823 31.717 32.500 0.066 0.000 0.716 79 K HN -0.354 7.954 8.250 0.096 0.000 0.444 80 N N -1.131 117.607 118.700 0.063 0.000 2.457 80 N HA -0.161 4.605 4.740 0.044 0.000 0.180 80 N C 0.518 176.059 175.510 0.053 0.000 1.050 80 N CA 2.094 55.174 53.050 0.049 0.000 0.906 80 N CB 0.278 38.788 38.487 0.040 0.000 0.968 80 N HN -0.471 7.850 8.380 0.064 0.098 0.445 81 L N -1.378 119.887 121.223 0.070 0.000 2.509 81 L HA 0.019 4.387 4.340 0.046 0.000 0.222 81 L C 1.967 178.886 176.870 0.082 0.000 1.123 81 L CA 0.788 55.669 54.840 0.068 0.000 0.856 81 L CB 0.628 42.736 42.059 0.082 0.000 0.985 81 L HN -0.359 7.726 8.230 0.083 0.195 0.456 82 L N 0.867 122.148 121.223 0.097 0.000 1.990 82 L HA -0.247 4.173 4.340 0.133 0.000 0.213 82 L C -0.972 175.938 176.870 0.067 0.000 1.072 82 L CA 5.300 60.200 54.840 0.100 0.000 0.755 82 L CB -2.357 39.757 42.059 0.091 0.000 0.889 82 L HN -0.579 7.668 8.230 0.096 0.040 0.432 83 P HA -0.094 4.347 4.420 0.035 0.000 0.236 83 P C -0.658 176.658 177.300 0.027 0.000 1.177 83 P CA 0.548 63.669 63.100 0.035 0.000 0.773 83 P CB -0.530 31.188 31.700 0.030 0.000 0.878 84 c N -0.608 118.008 118.600 0.027 0.000 2.524 84 c HA 0.087 4.663 4.570 0.010 0.000 0.301 84 c C -0.344 173.749 174.090 0.004 0.000 1.296 84 c CA -0.072 56.265 56.329 0.013 0.000 1.683 84 c CB -1.430 41.087 42.510 0.011 0.000 1.764 84 c HN -0.613 7.449 8.230 0.037 0.190 0.597 85 L N 0.337 121.567 121.223 0.012 0.000 2.334 85 L HA 0.517 4.845 4.340 -0.020 0.000 0.272 85 L C -2.279 174.592 176.870 0.002 0.000 1.020 85 L CA -2.610 52.230 54.840 0.000 0.000 0.812 85 L CB 0.386 42.456 42.059 0.018 0.000 1.264 85 L HN -1.031 7.120 8.230 0.025 0.094 0.439 86 P HA 0.113 4.532 4.420 -0.001 0.000 0.276 86 P C -1.520 175.783 177.300 0.005 0.000 1.252 86 P CA -0.593 62.506 63.100 -0.003 0.000 0.802 86 P CB 0.605 32.299 31.700 -0.011 0.000 1.035 87 L N -0.190 121.037 121.223 0.007 0.000 2.488 87 L HA 0.342 4.690 4.340 0.014 0.000 0.250 87 L C 0.907 177.782 176.870 0.008 0.000 1.280 87 L CA -0.872 53.974 54.840 0.011 0.000 0.929 87 L CB -0.133 41.934 42.059 0.014 0.000 1.200 87 L HN 0.089 8.322 8.230 0.005 0.000 0.495 88 A N 5.326 128.150 122.820 0.007 0.000 1.869 88 A HA -0.230 4.092 4.320 0.004 0.000 0.218 88 A C 0.738 178.326 177.584 0.007 0.000 1.203 88 A CA 2.785 54.825 52.037 0.006 0.000 0.638 88 A CB -0.023 18.980 19.000 0.006 0.000 0.831 88 A HN 0.407 8.561 8.150 0.007 0.000 0.450 89 T N -1.871 112.688 114.554 0.009 0.000 3.374 89 T HA 0.035 4.390 4.350 0.008 0.000 0.267 89 T C -0.295 174.411 174.700 0.011 0.000 0.996 89 T CA -1.361 60.744 62.100 0.009 0.000 0.977 89 T CB -0.782 68.091 68.868 0.009 0.000 1.149 89 T HN -0.626 7.828 8.240 0.011 -0.207 0.517 90 A N 2.551 125.378 122.820 0.012 0.000 1.718 90 A HA -0.407 3.923 4.320 0.017 0.000 0.238 90 A C -1.422 176.171 177.584 0.015 0.000 1.158 90 A CA 1.270 53.316 52.037 0.014 0.000 0.784 90 A CB -1.490 17.517 19.000 0.012 0.000 1.105 90 A HN -0.180 7.802 8.150 0.011 0.175 0.314 91 A N 0.114 122.944 122.820 0.017 0.000 2.585 91 A HA 0.150 4.481 4.320 0.018 0.000 0.299 91 A C -3.066 174.530 177.584 0.019 0.000 1.047 91 A CA -1.384 50.663 52.037 0.017 0.000 0.723 91 A CB 0.844 19.852 19.000 0.012 0.000 1.275 91 A HN -0.732 7.634 8.150 0.018 -0.205 0.408 92 P HA 0.453 4.890 4.420 0.028 0.000 0.289 92 P C -1.746 175.563 177.300 0.015 0.000 1.299 92 P CA 0.166 63.280 63.100 0.024 0.000 0.766 92 P CB 0.708 32.427 31.700 0.032 0.000 1.226 93 T N -5.757 108.803 114.554 0.010 0.000 3.608 93 T HA 0.084 4.429 4.350 -0.010 0.000 0.293 93 T C -0.262 174.416 174.700 -0.037 0.000 0.933 93 T CA 0.474 62.568 62.100 -0.009 0.000 1.081 93 T CB 0.789 69.654 68.868 -0.006 0.000 1.166 93 T HN 0.143 8.393 8.240 0.017 0.000 0.500 94 R N -0.005 120.475 120.500 -0.033 0.000 2.930 94 R HA 0.310 4.532 4.340 -0.196 0.000 0.257 94 R C -1.233 175.057 176.300 -0.017 0.000 1.107 94 R CA -0.897 55.143 56.100 -0.100 0.000 0.999 94 R CB 1.253 31.504 30.300 -0.082 0.000 1.209 94 R HN -0.520 7.748 8.270 -0.004 0.000 0.486 95 H N 0.997 120.053 119.070 -0.024 0.000 2.871 95 H HA 0.070 4.602 4.556 -0.040 0.000 0.355 95 H C -1.153 174.153 175.328 -0.037 0.000 1.092 95 H CA -0.970 55.053 56.048 -0.040 0.000 1.420 95 H CB -0.021 29.703 29.762 -0.062 0.000 1.400 95 H HN 0.248 8.307 8.280 -0.368 0.000 0.604 96 P HA 0.054 4.493 4.420 0.032 0.000 0.318 96 P C -0.935 176.352 177.300 -0.021 0.000 1.309 96 P CA -0.882 62.226 63.100 0.013 0.000 0.736 96 P CB 0.744 32.424 31.700 -0.034 0.000 1.440 97 I N -2.276 118.241 120.570 -0.090 0.000 3.363 97 I HA -0.091 4.064 4.170 -0.024 0.000 0.234 97 I C -0.069 176.004 176.117 -0.073 0.000 1.263 97 I CA -0.292 60.942 61.300 -0.110 0.000 0.921 97 I CB 1.489 39.337 38.000 -0.253 0.000 1.614 97 I HN 0.094 8.230 8.210 -0.124 0.000 0.879 98 H N 1.690 120.618 119.070 -0.237 0.000 3.240 98 H HA 0.150 4.562 4.556 -0.239 0.000 0.329 98 H C -1.756 173.415 175.328 -0.262 0.000 1.024 98 H CA -1.337 54.578 56.048 -0.222 0.000 1.487 98 H CB 1.581 31.261 29.762 -0.136 0.000 1.909 98 H HN 0.169 8.396 8.280 -0.088 0.000 0.465 99 I N 1.421 121.713 120.570 -0.463 0.000 3.653 99 I HA -0.033 3.807 4.170 -0.550 0.000 0.268 99 I C -0.846 174.920 176.117 -0.584 0.000 1.287 99 I CA -1.797 59.149 61.300 -0.589 0.000 0.839 99 I CB 0.662 38.226 38.000 -0.727 0.000 1.644 99 I HN 0.164 8.161 8.210 -0.356 0.000 0.767 100 K N -0.331 119.789 120.400 -0.467 0.000 2.270 100 K HA 0.176 4.285 4.320 -0.352 0.000 0.248 100 K C 0.042 176.551 176.600 -0.152 0.000 1.076 100 K CA -1.606 54.505 56.287 -0.294 0.000 0.957 100 K CB 1.300 33.684 32.500 -0.193 0.000 1.400 100 K HN -0.312 7.595 8.250 -0.572 0.000 0.573 101 D N -1.818 118.545 120.400 -0.063 0.000 2.265 101 D HA -0.247 4.419 4.640 0.045 0.000 0.208 101 D C 0.130 176.487 176.300 0.096 0.000 0.977 101 D CA 2.318 56.335 54.000 0.028 0.000 0.871 101 D CB 0.338 41.155 40.800 0.027 0.000 0.925 101 D HN 0.147 8.475 8.370 -0.071 0.000 0.485 102 G N -4.151 104.713 108.800 0.106 0.000 2.325 102 G HA2 -0.176 4.080 3.960 0.493 0.000 0.214 102 G HA3 -0.176 3.990 3.960 0.129 -0.129 0.214 102 G C -1.979 172.991 174.900 0.117 0.000 1.087 102 G CA -0.584 44.644 45.100 0.214 0.000 0.811 102 G HN -0.576 7.705 8.290 0.051 0.040 0.486 103 D N -0.550 119.949 120.400 0.164 0.000 2.177 103 D HA 0.173 4.837 4.640 0.040 0.000 0.247 103 D C -0.061 176.401 176.300 0.269 0.000 1.063 103 D CA -0.223 53.850 54.000 0.122 0.000 0.867 103 D CB 1.651 42.515 40.800 0.107 0.000 1.168 103 D HN -0.108 8.353 8.370 0.152 0.000 0.445 104 W N 2.750 124.178 121.300 0.214 0.000 2.424 104 W HA -0.402 4.428 4.660 0.284 0.000 0.264 104 W C 0.698 177.349 176.519 0.220 0.000 1.229 104 W CA 2.607 60.080 57.345 0.214 0.000 1.208 104 W CB 0.173 29.686 29.460 0.089 0.000 1.127 104 W HN 0.554 8.849 8.180 0.192 0.000 0.588 105 N N -2.196 116.737 118.700 0.388 0.000 2.142 105 N HA -0.343 4.544 4.740 0.244 0.000 0.186 105 N C 1.702 177.346 175.510 0.224 0.000 1.023 105 N CA 3.606 56.808 53.050 0.252 0.000 0.852 105 N CB -0.714 37.868 38.487 0.157 0.000 0.998 105 N HN -0.095 8.424 8.380 0.322 0.054 0.424 106 E N 1.526 121.834 120.200 0.180 0.000 2.017 106 E HA -0.283 4.023 4.350 0.017 0.055 0.193 106 E C 1.654 178.305 176.600 0.083 0.000 0.997 106 E CA 2.729 59.142 56.400 0.023 0.000 0.804 106 E CB -0.493 29.093 29.700 -0.189 0.000 0.757 106 E HN -0.500 7.892 8.360 0.197 0.086 0.448 107 F N -3.008 117.072 119.950 0.217 0.000 2.546 107 F HA -0.158 4.573 4.527 0.339 0.000 0.298 107 F C 2.336 178.350 175.800 0.357 0.000 1.120 107 F CA 3.054 61.253 58.000 0.332 0.000 1.456 107 F CB -0.690 38.544 39.000 0.389 0.000 1.088 107 F HN -0.683 7.932 8.300 0.525 0.000 0.572 108 R N 0.260 121.056 120.500 0.494 0.000 2.064 108 R HA -0.333 4.185 4.340 0.296 0.000 0.228 108 R C 2.539 178.983 176.300 0.239 0.000 1.144 108 R CA 3.845 60.135 56.100 0.318 0.000 0.932 108 R CB -0.172 30.275 30.300 0.244 0.000 0.833 108 R HN -0.128 8.248 8.270 0.481 0.182 0.429 109 R N -1.573 119.050 120.500 0.205 0.000 2.066 109 R HA -0.251 4.187 4.340 0.163 0.000 0.232 109 R C 2.691 179.147 176.300 0.261 0.000 1.131 109 R CA 3.447 59.656 56.100 0.182 0.000 0.955 109 R CB -0.155 30.219 30.300 0.123 0.000 0.851 109 R HN -0.526 7.861 8.270 0.195 0.000 0.432 110 K N -1.399 119.161 120.400 0.267 0.000 1.985 110 K HA -0.360 4.190 4.320 0.383 0.000 0.210 110 K C 1.816 178.652 176.600 0.393 0.000 1.047 110 K CA 3.470 59.970 56.287 0.355 0.000 0.932 110 K CB -0.255 32.435 32.500 0.316 0.000 0.716 110 K HN -0.402 7.980 8.250 0.220 0.000 0.439 111 L N -1.540 119.867 121.223 0.306 0.000 2.056 111 L HA -0.241 3.978 4.340 -0.203 0.000 0.207 111 L C 1.683 178.670 176.870 0.194 0.000 1.078 111 L CA 2.959 57.856 54.840 0.095 0.000 0.749 111 L CB -0.378 41.764 42.059 0.139 0.000 0.901 111 L HN -0.406 7.930 8.230 0.368 0.114 0.433 112 T N 1.232 115.917 114.554 0.218 0.000 2.580 112 T HA -0.446 3.976 4.350 0.119 0.000 0.265 112 T C 1.781 176.616 174.700 0.224 0.000 1.063 112 T CA 5.045 67.250 62.100 0.176 0.000 1.170 112 T CB -0.362 68.603 68.868 0.163 0.000 0.863 112 T HN -0.433 7.956 8.240 0.247 0.000 0.418 113 F N 1.440 121.460 119.950 0.116 0.000 2.250 113 F HA -0.317 4.251 4.527 0.068 0.000 0.301 113 F C 1.031 176.912 175.800 0.135 0.000 1.077 113 F CA 1.765 59.829 58.000 0.108 0.000 1.348 113 F CB -0.094 38.979 39.000 0.121 0.000 1.040 113 F HN -0.776 7.771 8.300 0.412 0.000 0.509 114 Y N 1.066 121.309 120.300 -0.096 0.000 2.159 114 Y HA -0.370 3.992 4.550 -0.313 0.000 0.263 114 Y C 1.403 177.189 175.900 -0.190 0.000 1.082 114 Y CA 3.197 61.177 58.100 -0.201 0.000 1.072 114 Y CB 0.120 38.492 38.460 -0.147 0.000 1.003 114 Y HN -0.405 7.920 8.280 0.311 0.141 0.474 115 L N -2.464 118.578 121.223 -0.301 0.000 2.151 115 L HA -0.609 3.399 4.340 -0.555 0.000 0.215 115 L C 2.399 179.126 176.870 -0.239 0.000 1.084 115 L CA 2.995 57.638 54.840 -0.328 0.000 0.764 115 L CB -0.822 41.193 42.059 -0.072 0.000 0.891 115 L HN -0.266 8.046 8.230 0.136 0.000 0.435 116 K N -1.929 118.383 120.400 -0.146 0.000 1.984 116 K HA -0.310 3.969 4.320 -0.067 0.000 0.209 116 K C 2.330 178.845 176.600 -0.142 0.000 1.046 116 K CA 3.290 59.525 56.287 -0.087 0.000 0.934 116 K CB -0.392 32.117 32.500 0.015 0.000 0.717 116 K HN -0.498 7.669 8.250 -0.093 0.027 0.438 117 T N 1.469 115.884 114.554 -0.231 0.000 2.849 117 T HA -0.292 3.983 4.350 -0.125 0.000 0.270 117 T C 1.884 176.446 174.700 -0.230 0.000 1.066 117 T CA 3.018 64.973 62.100 -0.242 0.000 1.130 117 T CB -0.359 68.239 68.868 -0.451 0.000 0.864 117 T HN -0.614 7.450 8.240 -0.294 0.000 0.481 118 L N 1.766 122.803 121.223 -0.309 0.000 1.961 118 L HA -0.324 3.872 4.340 -0.241 0.000 0.209 118 L C 1.120 177.891 176.870 -0.165 0.000 1.075 118 L CA 3.777 58.452 54.840 -0.275 0.000 0.749 118 L CB -0.585 41.229 42.059 -0.408 0.000 0.890 118 L HN -0.277 7.594 8.230 -0.386 0.127 0.433 119 E N -2.156 117.955 120.200 -0.147 0.000 2.333 119 E HA -0.386 3.917 4.350 -0.079 0.000 0.198 119 E C 2.555 179.115 176.600 -0.067 0.000 1.007 119 E CA 2.544 58.891 56.400 -0.089 0.000 0.845 119 E CB -0.405 29.251 29.700 -0.073 0.000 0.766 119 E HN -0.514 7.739 8.360 -0.179 0.000 0.507 120 N N -0.578 118.079 118.700 -0.072 0.000 2.135 120 N HA -0.176 4.545 4.740 -0.032 0.000 0.186 120 N C 1.633 177.119 175.510 -0.039 0.000 1.027 120 N CA 2.936 55.960 53.050 -0.044 0.000 0.849 120 N CB 0.067 38.533 38.487 -0.035 0.000 1.002 120 N HN -0.464 7.716 8.380 -0.098 0.141 0.425 121 A N -2.941 119.848 122.820 -0.052 0.000 2.251 121 A HA 0.095 4.400 4.320 -0.025 0.000 0.209 121 A C 0.162 177.723 177.584 -0.038 0.000 1.187 121 A CA 0.545 52.559 52.037 -0.039 0.000 0.823 121 A CB -0.139 18.836 19.000 -0.042 0.000 0.846 121 A HN -0.656 7.449 8.150 -0.074 0.000 0.486 122 Q N -2.352 117.420 119.800 -0.047 0.000 2.245 122 Q HA -0.186 4.133 4.340 -0.036 0.000 0.201 122 Q C 0.338 176.322 176.000 -0.026 0.000 0.955 122 Q CA 2.256 58.035 55.803 -0.039 0.000 0.870 122 Q CB 0.582 29.291 28.738 -0.048 0.000 0.945 122 Q HN -0.235 7.813 8.270 -0.056 0.188 0.461 123 A N -0.799 122.006 122.820 -0.024 0.000 2.007 123 A HA 0.066 4.377 4.320 -0.015 0.000 0.200 123 A C -0.898 176.678 177.584 -0.013 0.000 2.019 123 A CA 0.441 52.468 52.037 -0.017 0.000 1.002 123 A CB 1.076 20.067 19.000 -0.016 0.000 1.213 123 A HN -0.527 7.585 8.150 -0.028 0.021 0.635 124 Q N -0.301 119.492 119.800 -0.013 0.000 2.397 124 Q HA -0.309 4.027 4.340 -0.008 0.000 0.339 124 Q C -0.967 175.029 176.000 -0.006 0.000 1.314 124 Q CA 0.224 56.022 55.803 -0.008 0.000 0.927 124 Q CB -0.455 28.279 28.738 -0.008 0.000 1.037 124 Q HN 0.002 8.263 8.270 -0.015 0.000 0.305 125 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 125 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 125 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 125 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 125 Q HN 0.000 8.267 8.270 -0.005 0.000 0.481