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 1n6z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKSNTYRML VLLEDDTKIN KEDEKFLKGK PGKMHEFVDE LILPFNVDEL DATA SEQUENCE DELNTWFDKF DAEICIPNEG HIKYEISSDG LIVLMLDKEI EEVVEKVKKF DATA SEQUENCE VEENN 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 4.475 4.480 -0.009 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 S N -0.842 114.856 115.700 -0.004 0.000 3.066 2 S HA 0.157 4.617 4.470 -0.016 0.000 0.235 2 S C 0.296 174.880 174.600 -0.028 0.000 0.995 2 S CA 0.371 58.563 58.200 -0.012 0.000 0.835 2 S CB 1.476 64.677 63.200 0.001 0.000 0.814 2 S HN -0.252 8.206 8.310 0.009 -0.143 0.594 3 K N 1.755 122.136 120.400 -0.031 0.000 2.542 3 K HA -0.138 4.158 4.320 -0.039 0.000 0.276 3 K C 0.442 176.997 176.600 -0.076 0.000 0.963 3 K CA 0.259 56.516 56.287 -0.050 0.000 0.975 3 K CB 0.682 33.148 32.500 -0.056 0.000 0.901 3 K HN -0.189 8.109 8.250 -0.017 -0.059 0.506 4 S N 3.980 119.634 115.700 -0.076 0.000 4.069 4 S HA -0.075 4.346 4.470 -0.081 0.000 0.192 4 S C -1.144 173.380 174.600 -0.128 0.000 1.441 4 S CA 0.742 58.891 58.200 -0.086 0.000 0.994 4 S CB -1.482 61.681 63.200 -0.063 0.000 1.456 4 S HN 0.290 8.562 8.310 -0.063 0.000 0.458 5 N N 2.803 121.392 118.700 -0.186 0.000 2.812 5 N HA 0.158 4.738 4.740 -0.267 0.000 0.262 5 N C -2.362 172.869 175.510 -0.464 0.000 1.241 5 N CA 0.672 53.535 53.050 -0.312 0.000 0.854 5 N CB 3.338 41.627 38.487 -0.329 0.000 1.506 5 N HN -0.047 8.174 8.380 -0.172 0.056 0.576 6 T N 0.407 114.701 114.554 -0.433 0.000 2.932 6 T HA 0.650 4.886 4.350 -0.447 -0.154 0.289 6 T C -1.081 173.355 174.700 -0.441 0.000 1.039 6 T CA -1.552 60.311 62.100 -0.395 0.000 1.024 6 T CB 2.156 70.930 68.868 -0.156 0.000 1.090 6 T HN -0.272 7.776 8.240 -0.320 0.000 0.496 7 Y N 1.041 121.321 120.300 -0.033 0.000 2.833 7 Y HA 0.262 4.792 4.550 -0.032 0.000 0.319 7 Y C -1.852 174.068 175.900 0.034 0.000 1.254 7 Y CA -1.031 57.065 58.100 -0.007 0.000 1.138 7 Y CB 3.466 41.934 38.460 0.013 0.000 1.352 7 Y HN -0.363 7.916 8.280 -0.002 0.000 0.546 8 R N -3.151 117.495 120.500 0.243 0.000 2.771 8 R HA 0.660 5.231 4.340 0.117 -0.160 0.274 8 R C -2.086 174.275 176.300 0.101 0.000 0.987 8 R CA -1.087 55.089 56.100 0.126 0.000 0.908 8 R CB 3.753 34.093 30.300 0.067 0.000 1.213 8 R HN 0.360 8.782 8.270 0.255 0.000 0.468 9 M N 2.573 122.215 119.600 0.070 0.000 2.321 9 M HA 0.992 5.777 4.480 0.059 -0.270 0.315 9 M C -2.152 174.179 176.300 0.053 0.000 1.052 9 M CA -1.730 53.605 55.300 0.058 0.000 0.936 9 M CB 4.384 37.016 32.600 0.053 0.000 1.639 9 M HN 0.882 9.086 8.290 0.054 0.118 0.433 10 L N 2.269 123.530 121.223 0.063 0.000 2.307 10 L HA 0.999 5.625 4.340 0.100 -0.226 0.284 10 L C -1.545 175.398 176.870 0.123 0.000 1.023 10 L CA -1.661 53.236 54.840 0.096 0.000 0.810 10 L CB 1.551 43.660 42.059 0.083 0.000 1.231 10 L HN 0.100 8.365 8.230 0.058 0.000 0.423 11 V N 3.570 123.568 119.914 0.140 0.000 2.398 11 V HA 0.649 5.063 4.120 0.135 -0.214 0.286 11 V C -0.892 175.289 176.094 0.146 0.000 1.026 11 V CA -0.818 61.563 62.300 0.136 0.000 0.868 11 V CB 1.402 33.296 31.823 0.118 0.000 0.982 11 V HN -0.074 8.205 8.190 0.148 0.000 0.443 12 L N 4.050 125.360 121.223 0.145 0.000 2.322 12 L HA 1.012 5.620 4.340 0.116 -0.199 0.281 12 L C -2.002 174.957 176.870 0.148 0.000 1.014 12 L CA -1.750 53.177 54.840 0.146 0.000 0.815 12 L CB 1.848 44.011 42.059 0.174 0.000 1.247 12 L HN 0.876 9.192 8.230 0.143 0.000 0.421 13 L N 2.419 123.696 121.223 0.091 0.000 2.408 13 L HA 0.943 5.576 4.340 0.099 -0.233 0.268 13 L C -1.223 175.639 176.870 -0.013 0.000 0.986 13 L CA -1.657 53.219 54.840 0.060 0.000 0.820 13 L CB 4.491 46.579 42.059 0.047 0.000 1.303 13 L HN -0.385 7.877 8.230 0.053 0.000 0.411 14 E N 3.921 124.077 120.200 -0.073 0.000 2.194 14 E HA 0.124 4.387 4.350 -0.144 0.000 0.284 14 E C -1.469 175.081 176.600 -0.084 0.000 1.035 14 E CA -0.630 55.682 56.400 -0.146 0.000 0.836 14 E CB 0.888 30.415 29.700 -0.289 0.000 1.070 14 E HN 0.132 8.459 8.360 -0.055 0.000 0.401 15 D N 1.709 122.065 120.400 -0.072 0.000 2.308 15 D HA 0.163 4.778 4.640 -0.042 0.000 0.242 15 D C -0.871 175.400 176.300 -0.049 0.000 1.059 15 D CA -1.615 52.355 54.000 -0.050 0.000 0.830 15 D CB 1.478 42.254 40.800 -0.041 0.000 1.161 15 D HN -0.120 8.202 8.370 -0.080 0.000 0.494 16 D N 0.226 120.602 120.400 -0.040 0.000 2.255 16 D HA -0.101 4.516 4.640 -0.039 0.000 0.249 16 D C -0.429 175.856 176.300 -0.025 0.000 1.078 16 D CA -0.083 53.897 54.000 -0.034 0.000 0.896 16 D CB 1.283 42.065 40.800 -0.031 0.000 1.194 16 D HN 0.194 8.542 8.370 -0.036 0.000 0.429 17 T N -0.410 114.131 114.554 -0.022 0.000 3.145 17 T HA 0.036 4.376 4.350 -0.016 0.000 0.362 17 T C -0.650 174.044 174.700 -0.010 0.000 1.340 17 T CA -1.685 60.405 62.100 -0.015 0.000 1.069 17 T CB 0.045 68.904 68.868 -0.015 0.000 1.129 17 T HN -0.077 8.150 8.240 -0.022 0.000 0.585 18 K N 7.026 127.420 120.400 -0.010 0.000 2.166 18 K HA -0.013 4.304 4.320 -0.006 0.000 0.273 18 K C -0.897 175.702 176.600 -0.003 0.000 1.095 18 K CA -0.333 55.949 56.287 -0.008 0.000 0.985 18 K CB -1.351 31.141 32.500 -0.012 0.000 1.172 18 K HN -0.165 8.112 8.250 -0.013 -0.035 0.401 19 I N 4.905 125.477 120.570 0.004 0.000 2.428 19 I HA -0.002 4.171 4.170 0.005 0.000 0.296 19 I C -0.268 175.859 176.117 0.017 0.000 0.985 19 I CA -1.669 59.636 61.300 0.009 0.000 1.260 19 I CB 1.071 39.077 38.000 0.010 0.000 1.389 19 I HN -0.242 7.972 8.210 0.006 0.000 0.484 20 N N 5.983 124.693 118.700 0.016 0.000 2.251 20 N HA -0.199 4.551 4.740 0.017 0.000 0.262 20 N C 1.289 176.825 175.510 0.044 0.000 1.276 20 N CA 0.985 54.049 53.050 0.023 0.000 0.897 20 N CB 0.564 39.061 38.487 0.017 0.000 1.005 20 N HN 0.236 8.623 8.380 0.011 0.000 0.464 21 K N -0.693 119.739 120.400 0.055 0.000 2.515 21 K HA -0.257 4.129 4.320 0.110 0.000 0.196 21 K C 0.283 176.911 176.600 0.047 0.000 1.038 21 K CA 1.901 58.234 56.287 0.076 0.000 0.967 21 K CB -0.288 32.264 32.500 0.088 0.000 0.780 21 K HN 0.388 8.665 8.250 0.045 0.000 0.483 22 E N -2.275 117.945 120.200 0.032 0.000 2.331 22 E HA -0.222 4.139 4.350 0.019 0.000 0.199 22 E C -0.040 176.571 176.600 0.019 0.000 1.008 22 E CA 1.876 58.288 56.400 0.021 0.000 0.843 22 E CB -0.301 29.408 29.700 0.015 0.000 0.761 22 E HN -0.075 8.237 8.360 0.030 0.066 0.507 23 D N -2.521 117.895 120.400 0.026 0.000 2.887 23 D HA 0.007 4.655 4.640 0.015 0.000 0.162 23 D C -1.068 175.252 176.300 0.034 0.000 1.495 23 D CA 1.071 55.084 54.000 0.022 0.000 1.531 23 D CB 3.060 43.870 40.800 0.017 0.000 1.459 23 D HN -0.529 7.807 8.370 0.036 0.056 0.256 24 E N -2.383 117.847 120.200 0.050 0.000 2.499 24 E HA 0.192 4.603 4.350 0.101 0.000 0.327 24 E C -2.087 174.573 176.600 0.100 0.000 0.929 24 E CA -0.008 56.441 56.400 0.081 0.000 0.788 24 E CB 2.417 32.152 29.700 0.059 0.000 1.452 24 E HN -0.255 8.131 8.360 0.044 0.000 0.387 25 K N 1.465 121.959 120.400 0.155 0.000 2.374 25 K HA 0.110 4.562 4.320 0.046 -0.105 0.196 25 K C -0.215 176.425 176.600 0.067 0.000 1.023 25 K CA 0.162 56.504 56.287 0.092 0.000 1.103 25 K CB 0.368 32.905 32.500 0.062 0.000 0.848 25 K HN 0.101 8.485 8.250 0.225 0.000 0.528 26 F N -1.312 118.634 119.950 -0.007 0.000 2.446 26 F HA -0.136 4.387 4.527 -0.006 0.000 0.292 26 F C -0.525 175.270 175.800 -0.007 0.000 1.096 26 F CA 1.171 59.167 58.000 -0.007 0.000 1.438 26 F CB 1.286 40.282 39.000 -0.006 0.000 1.107 26 F HN -0.878 7.618 8.300 0.413 0.051 0.546 27 L N -3.509 117.815 121.223 0.169 0.000 2.375 27 L HA 0.116 4.510 4.340 0.089 0.000 0.271 27 L C -0.030 176.864 176.870 0.041 0.000 1.107 27 L CA -0.721 54.172 54.840 0.088 0.000 0.806 27 L CB 1.101 43.201 42.059 0.068 0.000 1.146 27 L HN -0.758 7.580 8.230 0.180 0.000 0.447 28 K N 3.383 123.796 120.400 0.023 0.000 2.146 28 K HA -0.113 4.205 4.320 -0.004 0.000 0.220 28 K C -0.076 176.524 176.600 -0.000 0.000 1.227 28 K CA -0.038 56.251 56.287 0.003 0.000 1.185 28 K CB -1.603 30.895 32.500 -0.003 0.000 1.333 28 K HN 0.419 8.684 8.250 0.026 0.000 0.242 29 G N 1.549 110.350 108.800 0.002 0.000 2.721 29 G HA2 -0.439 3.524 3.960 0.006 0.000 0.342 29 G HA3 -0.439 3.517 3.960 -0.006 0.000 0.342 29 G C -1.432 173.463 174.900 -0.009 0.000 0.146 29 G CA 1.190 46.289 45.100 -0.001 0.000 1.204 29 G HN 0.255 8.521 8.290 0.006 0.028 0.499 30 K N 5.324 125.720 120.400 -0.006 0.000 2.265 30 K HA 0.305 4.612 4.320 -0.020 0.000 0.267 30 K C -1.930 174.661 176.600 -0.016 0.000 0.994 30 K CA -2.892 53.387 56.287 -0.013 0.000 0.860 30 K CB 1.616 34.111 32.500 -0.007 0.000 1.099 30 K HN -0.150 8.101 8.250 0.002 0.000 0.448 31 P HA 0.143 4.548 4.420 -0.024 0.000 0.275 31 P C 0.210 177.495 177.300 -0.026 0.000 1.227 31 P CA -0.593 62.489 63.100 -0.030 0.000 0.781 31 P CB 0.982 32.655 31.700 -0.044 0.000 0.906 32 G N 2.231 111.019 108.800 -0.021 0.000 2.628 32 G HA2 -0.287 3.667 3.960 -0.011 0.000 0.217 32 G HA3 -0.287 3.664 3.960 -0.015 0.000 0.217 32 G C -0.669 174.221 174.900 -0.016 0.000 1.240 32 G CA 1.108 46.199 45.100 -0.015 0.000 0.792 32 G HN 0.338 8.616 8.290 -0.021 0.000 0.593 33 K N 0.563 120.949 120.400 -0.022 0.000 2.270 33 K HA 0.244 4.559 4.320 -0.008 0.000 0.255 33 K C -1.182 175.397 176.600 -0.035 0.000 0.936 33 K CA -0.736 55.540 56.287 -0.018 0.000 0.809 33 K CB 1.413 33.907 32.500 -0.011 0.000 1.131 33 K HN -0.166 8.067 8.250 -0.028 0.000 0.427 34 M N 1.745 121.326 119.600 -0.031 0.000 2.716 34 M HA 0.392 4.814 4.480 -0.096 0.000 0.307 34 M C -1.289 175.014 176.300 0.005 0.000 1.223 34 M CA -0.909 54.341 55.300 -0.083 0.000 0.871 34 M CB 2.282 34.782 32.600 -0.166 0.000 1.739 34 M HN 0.023 8.310 8.290 -0.005 0.000 0.475 35 H N -2.749 116.322 119.070 0.001 0.000 2.765 35 H HA -0.247 4.320 4.556 0.019 0.000 0.332 35 H C -1.659 173.683 175.328 0.022 0.000 1.180 35 H CA 0.876 56.933 56.048 0.016 0.000 1.142 35 H CB -1.271 28.504 29.762 0.021 0.000 1.576 35 H HN 0.255 8.407 8.280 -0.213 0.000 0.420 36 E N -1.151 119.105 120.200 0.093 0.000 2.256 36 E HA 0.333 4.750 4.350 0.112 0.000 0.267 36 E C -0.847 175.758 176.600 0.009 0.000 0.892 36 E CA -2.131 54.287 56.400 0.031 0.000 0.775 36 E CB 3.442 33.085 29.700 -0.094 0.000 1.207 36 E HN -0.310 8.078 8.360 0.047 0.000 0.420 37 F N 3.335 123.316 119.950 0.051 0.000 2.578 37 F HA -0.097 4.605 4.527 0.052 -0.143 0.376 37 F C -1.030 174.794 175.800 0.039 0.000 1.085 37 F CA -0.005 58.022 58.000 0.045 0.000 1.260 37 F CB 0.134 39.155 39.000 0.036 0.000 1.095 37 F HN 0.391 8.898 8.300 0.346 0.000 0.573 38 V N 2.694 122.668 119.914 0.101 0.000 2.795 38 V HA 0.120 4.140 4.120 -0.167 0.000 0.243 38 V C -0.539 175.658 176.094 0.172 0.000 1.069 38 V CA 0.268 62.576 62.300 0.013 0.000 1.089 38 V CB 1.111 32.949 31.823 0.025 0.000 0.756 38 V HN 0.773 8.974 8.190 0.187 0.101 0.471 39 D N -2.391 118.167 120.400 0.264 0.000 2.694 39 D HA 0.216 5.030 4.640 0.289 0.000 0.260 39 D C -2.449 173.948 176.300 0.162 0.000 1.250 39 D CA -0.221 53.911 54.000 0.220 0.000 0.763 39 D CB 2.755 43.627 40.800 0.121 0.000 1.311 39 D HN -0.670 7.853 8.370 0.255 0.000 0.420 40 E N -0.407 119.850 120.200 0.096 0.000 2.222 40 E HA 0.872 5.490 4.350 0.058 -0.233 0.267 40 E C -1.360 175.258 176.600 0.031 0.000 0.884 40 E CA -1.878 54.550 56.400 0.047 0.000 0.764 40 E CB 2.646 32.345 29.700 -0.001 0.000 1.169 40 E HN 0.033 8.446 8.360 0.088 0.000 0.413 41 L N 1.604 122.839 121.223 0.020 0.000 2.370 41 L HA 0.335 4.677 4.340 0.004 0.000 0.266 41 L C -1.466 175.411 176.870 0.012 0.000 1.002 41 L CA -1.387 53.454 54.840 0.001 0.000 0.818 41 L CB 3.837 45.878 42.059 -0.030 0.000 1.325 41 L HN 0.595 8.736 8.230 0.025 0.103 0.418 42 I N 2.341 122.916 120.570 0.009 0.000 2.337 42 I HA 0.224 4.636 4.170 0.065 -0.203 0.291 42 I C -0.714 175.421 176.117 0.028 0.000 1.046 42 I CA -1.739 59.580 61.300 0.032 0.000 1.324 42 I CB -1.244 36.766 38.000 0.017 0.000 1.409 42 I HN 0.409 8.618 8.210 -0.002 0.000 0.494 43 L N 5.206 126.486 121.223 0.094 0.000 2.344 43 L HA 0.516 4.874 4.340 0.031 0.000 0.272 43 L C -0.357 176.631 176.870 0.196 0.000 1.035 43 L CA -2.994 51.925 54.840 0.132 0.000 0.807 43 L CB -0.048 42.135 42.059 0.207 0.000 1.237 43 L HN -0.396 7.924 8.230 0.149 0.000 0.442 44 P HA 0.041 4.514 4.420 0.088 0.000 0.261 44 P C -1.924 175.619 177.300 0.406 0.000 1.650 44 P CA -0.412 62.772 63.100 0.140 0.000 0.846 44 P CB -1.596 30.076 31.700 -0.048 0.000 1.758 45 F N 2.191 122.322 119.950 0.302 0.000 2.411 45 F HA 0.043 4.849 4.527 0.464 0.000 0.350 45 F C -2.506 173.381 175.800 0.145 0.000 1.114 45 F CA -1.946 56.251 58.000 0.328 0.000 1.135 45 F CB 2.036 41.216 39.000 0.300 0.000 1.120 45 F HN -0.164 8.307 8.300 0.487 0.121 0.495 46 N N 5.438 124.209 118.700 0.119 0.000 2.402 46 N HA 0.293 4.881 4.740 -0.482 -0.137 0.294 46 N C 0.502 175.848 175.510 -0.274 0.000 1.203 46 N CA -1.656 51.254 53.050 -0.235 0.000 0.838 46 N CB 3.827 42.296 38.487 -0.030 0.000 1.306 46 N HN 0.043 8.768 8.380 0.575 0.000 0.510 47 V N -1.143 118.633 119.914 -0.230 0.000 2.871 47 V HA -0.246 3.849 4.120 -0.042 0.000 0.256 47 V C -0.414 175.705 176.094 0.041 0.000 1.082 47 V CA 2.606 64.870 62.300 -0.060 0.000 1.105 47 V CB 0.194 31.998 31.823 -0.030 0.000 0.713 47 V HN 0.503 8.539 8.190 -0.258 0.000 0.473 48 D N -5.541 114.876 120.400 0.028 0.000 2.895 48 D HA 0.022 4.697 4.640 0.058 0.000 0.258 48 D C -1.076 175.281 176.300 0.095 0.000 1.311 48 D CA -0.476 53.556 54.000 0.053 0.000 0.843 48 D CB -1.648 39.168 40.800 0.025 0.000 1.055 48 D HN -0.045 8.292 8.370 -0.012 0.025 0.486 49 E N -1.270 119.025 120.200 0.160 0.000 3.625 49 E HA 0.179 4.622 4.350 0.156 0.000 0.166 49 E C -1.126 175.606 176.600 0.221 0.000 0.978 49 E CA -0.694 55.829 56.400 0.205 0.000 1.429 49 E CB 0.883 30.743 29.700 0.266 0.000 1.100 49 E HN -0.625 7.781 8.360 0.196 0.073 0.428 50 L N 0.934 122.259 121.223 0.171 0.000 2.056 50 L HA -0.261 4.117 4.340 0.063 0.000 0.207 50 L C 1.601 178.475 176.870 0.007 0.000 1.078 50 L CA 4.083 58.973 54.840 0.083 0.000 0.749 50 L CB -0.910 41.195 42.059 0.076 0.000 0.901 50 L HN 0.327 8.647 8.230 0.151 0.000 0.433 51 D N -0.907 119.520 120.400 0.044 0.000 2.097 51 D HA -0.237 4.410 4.640 0.013 0.000 0.195 51 D C 2.619 178.957 176.300 0.063 0.000 0.989 51 D CA 3.589 57.612 54.000 0.038 0.000 0.827 51 D CB -0.680 40.150 40.800 0.050 0.000 0.966 51 D HN 0.141 8.550 8.370 0.065 0.000 0.456 52 E N -0.731 119.538 120.200 0.116 0.000 2.150 52 E HA -0.192 4.262 4.350 0.173 0.000 0.193 52 E C 2.219 178.971 176.600 0.254 0.000 0.985 52 E CA 2.517 59.034 56.400 0.196 0.000 0.814 52 E CB -0.198 29.640 29.700 0.231 0.000 0.752 52 E HN 0.049 8.482 8.360 0.122 0.000 0.466 53 L N -0.006 121.278 121.223 0.102 0.000 2.109 53 L HA -0.307 3.813 4.340 -0.366 0.000 0.207 53 L C 1.382 177.963 176.870 -0.481 0.000 1.086 53 L CA 3.507 58.143 54.840 -0.340 0.000 0.760 53 L CB 0.066 41.860 42.059 -0.443 0.000 0.910 53 L HN 0.455 8.527 8.230 0.096 0.216 0.437 54 N N -1.288 117.270 118.700 -0.236 0.000 2.216 54 N HA -0.240 4.346 4.740 -0.257 0.000 0.183 54 N C 2.311 177.813 175.510 -0.013 0.000 1.017 54 N CA 3.667 56.623 53.050 -0.158 0.000 0.861 54 N CB -0.019 38.404 38.487 -0.106 0.000 0.986 54 N HN 0.605 8.696 8.380 -0.142 0.204 0.428 55 T N 2.258 116.837 114.554 0.041 0.000 2.737 55 T HA -0.168 4.225 4.350 0.073 0.000 0.265 55 T C 1.445 176.258 174.700 0.188 0.000 1.038 55 T CA 4.846 67.008 62.100 0.104 0.000 1.144 55 T CB 0.010 68.949 68.868 0.119 0.000 0.866 55 T HN 0.257 8.339 8.240 0.044 0.184 0.434 56 W N 2.818 124.195 121.300 0.129 0.000 2.379 56 W HA -0.241 4.504 4.660 0.141 0.000 0.307 56 W C 1.148 177.795 176.519 0.213 0.000 1.200 56 W CA 1.645 59.095 57.345 0.175 0.000 1.297 56 W CB -1.375 28.207 29.460 0.203 0.000 1.140 56 W HN 0.249 8.520 8.180 0.337 0.111 0.507 57 F N 1.265 120.895 119.950 -0.533 0.000 2.161 57 F HA -0.564 3.731 4.527 -0.386 0.000 0.300 57 F C 1.539 177.230 175.800 -0.181 0.000 1.089 57 F CA 3.872 61.564 58.000 -0.513 0.000 1.282 57 F CB 0.120 38.663 39.000 -0.762 0.000 1.010 57 F HN 0.600 8.452 8.300 -0.527 0.131 0.485 58 D N -0.693 119.698 120.400 -0.015 0.000 2.117 58 D HA -0.344 4.219 4.640 -0.128 0.000 0.197 58 D C 2.111 178.356 176.300 -0.091 0.000 0.987 58 D CA 3.283 57.246 54.000 -0.062 0.000 0.829 58 D CB -0.129 40.683 40.800 0.020 0.000 0.961 58 D HN 0.233 8.437 8.370 0.072 0.209 0.460 59 K N -0.519 119.883 120.400 0.004 0.000 2.031 59 K HA -0.222 4.070 4.320 -0.047 0.000 0.205 59 K C 2.326 178.881 176.600 -0.075 0.000 1.049 59 K CA 2.624 58.903 56.287 -0.014 0.000 0.939 59 K CB -0.242 32.282 32.500 0.040 0.000 0.717 59 K HN -0.642 7.576 8.250 0.084 0.082 0.438 60 F N -0.075 119.801 119.950 -0.124 0.000 2.216 60 F HA -0.246 4.147 4.527 -0.223 0.000 0.300 60 F C 1.949 177.477 175.800 -0.453 0.000 1.085 60 F CA 3.539 61.379 58.000 -0.267 0.000 1.326 60 F CB -0.129 38.756 39.000 -0.191 0.000 1.027 60 F HN 0.864 9.218 8.300 0.291 0.120 0.497 61 D N -0.349 119.841 120.400 -0.351 0.000 2.149 61 D HA -0.341 3.958 4.640 -0.568 0.000 0.198 61 D C 2.038 178.191 176.300 -0.245 0.000 0.990 61 D CA 3.593 57.303 54.000 -0.483 0.000 0.839 61 D CB -0.361 40.049 40.800 -0.650 0.000 0.948 61 D HN 0.501 8.426 8.370 -0.378 0.218 0.460 62 A N -1.003 121.704 122.820 -0.187 0.000 1.898 62 A HA -0.142 4.115 4.320 -0.105 0.000 0.214 62 A C 2.190 179.695 177.584 -0.132 0.000 1.183 62 A CA 2.776 54.736 52.037 -0.128 0.000 0.622 62 A CB -0.237 18.701 19.000 -0.102 0.000 0.824 62 A HN -0.642 7.297 8.150 -0.187 0.099 0.444 63 E N -1.097 118.994 120.200 -0.182 0.000 2.153 63 E HA -0.307 3.942 4.350 -0.167 0.000 0.194 63 E C 1.840 178.342 176.600 -0.164 0.000 0.988 63 E CA 2.717 58.989 56.400 -0.213 0.000 0.811 63 E CB 0.172 29.640 29.700 -0.386 0.000 0.746 63 E HN -0.277 7.899 8.360 -0.204 0.062 0.466 64 I N -2.739 117.741 120.570 -0.150 0.000 2.852 64 I HA -0.100 4.036 4.170 -0.057 0.000 0.264 64 I C 0.793 176.880 176.117 -0.051 0.000 1.179 64 I CA 1.367 62.613 61.300 -0.090 0.000 1.480 64 I CB 0.448 38.368 38.000 -0.134 0.000 1.111 64 I HN 0.456 8.350 8.210 -0.176 0.211 0.441 65 C N -1.183 118.075 119.300 -0.070 0.000 2.467 65 C HA -0.154 4.304 4.460 -0.004 0.000 0.279 65 C C 2.597 177.573 174.990 -0.024 0.000 1.347 65 C CA 1.947 60.946 59.018 -0.033 0.000 1.748 65 C CB 0.170 27.885 27.740 -0.041 0.000 1.977 65 C HN -0.176 7.776 8.230 -0.107 0.214 0.501 66 I N 2.208 122.751 120.570 -0.044 0.000 2.127 66 I HA -0.246 3.907 4.170 -0.029 0.000 0.241 66 I C -1.301 174.805 176.117 -0.018 0.000 1.075 66 I CA 3.891 65.170 61.300 -0.036 0.000 1.334 66 I CB -1.878 36.090 38.000 -0.054 0.000 1.040 66 I HN 0.601 8.644 8.210 -0.068 0.127 0.405 67 P HA 0.025 4.445 4.420 0.000 0.000 0.245 67 P C -1.399 175.911 177.300 0.016 0.000 1.212 67 P CA -0.072 63.028 63.100 0.001 0.000 0.774 67 P CB -0.299 31.403 31.700 0.004 0.000 0.999 68 N N -0.926 117.785 118.700 0.017 0.000 2.473 68 N HA 0.061 4.966 4.740 0.040 -0.141 0.291 68 N C -0.344 175.188 175.510 0.036 0.000 1.083 68 N CA -0.713 52.358 53.050 0.035 0.000 0.951 68 N CB 1.785 40.298 38.487 0.043 0.000 1.164 68 N HN -0.367 7.847 8.380 0.006 0.169 0.480 69 E N 1.649 121.875 120.200 0.045 0.000 3.786 69 E HA 0.202 4.579 4.350 0.045 0.000 0.215 69 E C -1.074 175.564 176.600 0.064 0.000 1.188 69 E CA -0.349 56.078 56.400 0.046 0.000 1.248 69 E CB 0.041 29.760 29.700 0.031 0.000 1.260 69 E HN 0.043 8.509 8.360 0.047 -0.078 0.426 70 G N -0.754 108.108 108.800 0.103 0.000 2.356 70 G HA2 0.099 4.158 3.960 0.166 0.000 0.281 70 G HA3 0.099 4.118 3.960 0.099 0.000 0.281 70 G C -1.856 173.217 174.900 0.287 0.000 1.246 70 G CA -0.087 45.108 45.100 0.159 0.000 0.889 70 G HN -0.478 7.873 8.290 0.101 0.000 0.486 71 H N 0.311 119.394 119.070 0.021 0.000 2.472 71 H HA 0.388 4.955 4.556 0.018 0.000 0.335 71 H C -1.170 174.173 175.328 0.026 0.000 1.136 71 H CA -0.638 55.420 56.048 0.016 0.000 1.264 71 H CB 1.839 31.603 29.762 0.003 0.000 1.486 71 H HN 0.075 8.479 8.280 0.207 0.000 0.517 72 I N -3.317 117.324 120.570 0.119 0.000 2.619 72 I HA 0.436 4.668 4.170 0.103 0.000 0.292 72 I C -2.348 173.738 176.117 -0.052 0.000 1.100 72 I CA -1.746 59.609 61.300 0.091 0.000 1.043 72 I CB 3.169 41.260 38.000 0.152 0.000 1.239 72 I HN 0.039 8.284 8.210 0.059 0.000 0.420 73 K N 4.795 125.149 120.400 -0.076 0.000 2.324 73 K HA 0.598 4.530 4.320 -0.647 0.000 0.253 73 K C -2.034 174.478 176.600 -0.147 0.000 0.932 73 K CA -1.399 54.709 56.287 -0.298 0.000 0.799 73 K CB 2.398 34.783 32.500 -0.192 0.000 1.154 73 K HN 0.298 8.561 8.250 0.021 0.000 0.425 74 Y N -1.320 119.015 120.300 0.059 0.000 2.581 74 Y HA 0.770 5.461 4.550 0.060 -0.105 0.345 74 Y C -1.115 174.789 175.900 0.007 0.000 1.036 74 Y CA -2.672 55.468 58.100 0.068 0.000 1.042 74 Y CB 3.099 41.663 38.460 0.173 0.000 1.289 74 Y HN 0.146 7.769 8.280 -1.094 0.000 0.471 75 E N 1.039 121.345 120.200 0.176 0.000 2.265 75 E HA 0.412 4.805 4.350 0.071 0.000 0.262 75 E C -1.935 174.659 176.600 -0.010 0.000 0.889 75 E CA -0.681 55.755 56.400 0.060 0.000 0.789 75 E CB 3.418 33.124 29.700 0.009 0.000 1.221 75 E HN 0.588 9.050 8.360 0.170 0.000 0.414 76 I N 6.329 126.851 120.570 -0.079 0.000 2.411 76 I HA 0.399 4.625 4.170 -0.141 -0.141 0.284 76 I C -0.877 175.170 176.117 -0.116 0.000 1.012 76 I CA -1.002 60.194 61.300 -0.173 0.000 1.119 76 I CB 1.400 39.153 38.000 -0.412 0.000 1.261 76 I HN 0.375 8.549 8.210 -0.061 0.000 0.448 77 S N 7.498 123.151 115.700 -0.078 0.000 2.438 77 S HA 0.338 4.774 4.470 -0.056 0.000 0.293 77 S C 0.802 175.379 174.600 -0.038 0.000 1.141 77 S CA -1.119 57.043 58.200 -0.063 0.000 1.080 77 S CB 0.950 64.105 63.200 -0.076 0.000 0.978 77 S HN 1.110 9.244 8.310 -0.077 0.130 0.479 78 S N 6.263 121.960 115.700 -0.005 0.000 2.420 78 S HA -0.383 4.188 4.470 0.169 0.000 0.237 78 S C 0.289 174.870 174.600 -0.031 0.000 1.023 78 S CA 3.339 61.567 58.200 0.047 0.000 0.991 78 S CB -0.105 63.116 63.200 0.035 0.000 0.792 78 S HN 0.657 8.955 8.310 -0.019 0.000 0.488 79 D N -2.023 118.329 120.400 -0.080 0.000 2.265 79 D HA -0.182 4.424 4.640 -0.057 0.000 0.208 79 D C 0.340 176.473 176.300 -0.279 0.000 0.977 79 D CA 0.698 54.631 54.000 -0.112 0.000 0.871 79 D CB -0.899 39.845 40.800 -0.094 0.000 0.925 79 D HN -0.267 8.037 8.370 -0.066 0.026 0.485 80 G N -2.058 106.423 108.800 -0.532 0.000 2.337 80 G HA2 -0.323 2.326 3.960 -2.185 0.000 0.134 80 G HA3 -0.323 2.313 3.960 -2.207 0.000 0.134 80 G C -1.394 172.936 174.900 -0.951 0.000 1.052 80 G CA -0.210 43.913 45.100 -1.627 0.000 0.737 80 G HN 0.148 8.061 8.290 -0.315 0.187 0.485 81 L N 0.743 121.726 121.223 -0.399 0.000 2.404 81 L HA 0.402 4.631 4.340 -0.184 0.000 0.272 81 L C -2.670 174.150 176.870 -0.084 0.000 0.980 81 L CA -0.954 53.772 54.840 -0.190 0.000 0.836 81 L CB 2.146 44.125 42.059 -0.133 0.000 1.238 81 L HN -0.125 7.832 8.230 -0.274 0.109 0.408 82 I N 6.365 126.919 120.570 -0.026 0.000 2.436 82 I HA 0.829 5.180 4.170 -0.040 -0.205 0.289 82 I C -1.837 174.295 176.117 0.024 0.000 1.010 82 I CA -1.236 60.061 61.300 -0.004 0.000 1.098 82 I CB 2.315 40.327 38.000 0.020 0.000 1.266 82 I HN -0.059 8.145 8.210 -0.011 0.000 0.434 83 V N 5.941 125.877 119.914 0.036 0.000 2.789 83 V HA 0.691 4.978 4.120 0.068 -0.126 0.311 83 V C -2.896 173.264 176.094 0.111 0.000 1.073 83 V CA -2.780 59.558 62.300 0.064 0.000 0.921 83 V CB 4.859 36.707 31.823 0.042 0.000 1.009 83 V HN 1.027 9.124 8.190 0.028 0.110 0.426 84 L N 7.962 129.262 121.223 0.128 0.000 2.333 84 L HA 0.455 4.924 4.340 0.215 0.000 0.280 84 L C -2.449 174.505 176.870 0.140 0.000 1.004 84 L CA -1.237 53.705 54.840 0.170 0.000 0.820 84 L CB 2.937 45.109 42.059 0.189 0.000 1.247 84 L HN 1.129 9.318 8.230 0.116 0.110 0.416 85 M N 5.680 125.356 119.600 0.127 0.000 2.125 85 M HA 0.396 5.082 4.480 0.120 -0.134 0.321 85 M C -1.822 174.553 176.300 0.125 0.000 0.983 85 M CA -0.561 54.796 55.300 0.094 0.000 0.934 85 M CB 2.049 34.636 32.600 -0.021 0.000 1.542 85 M HN 0.870 9.248 8.290 0.147 0.000 0.424 86 L N 2.642 123.958 121.223 0.155 0.000 2.386 86 L HA 0.470 4.891 4.340 0.134 0.000 0.271 86 L C -1.710 175.248 176.870 0.146 0.000 0.993 86 L CA -1.341 53.584 54.840 0.142 0.000 0.819 86 L CB 3.040 45.176 42.059 0.128 0.000 1.294 86 L HN 0.338 8.670 8.230 0.171 0.000 0.414 87 D N 1.989 122.463 120.400 0.124 0.000 2.384 87 D HA -0.005 4.694 4.640 0.099 0.000 0.244 87 D C 0.156 176.481 176.300 0.041 0.000 1.251 87 D CA 0.968 55.019 54.000 0.085 0.000 0.961 87 D CB 1.284 42.123 40.800 0.064 0.000 1.116 87 D HN 0.415 8.854 8.370 0.116 0.000 0.484 88 K N -0.192 120.209 120.400 0.003 0.000 2.103 88 K HA -0.266 4.056 4.320 0.004 0.000 0.204 88 K C 2.085 178.688 176.600 0.005 0.000 1.052 88 K CA 2.442 58.726 56.287 -0.004 0.000 0.945 88 K CB 0.461 32.944 32.500 -0.028 0.000 0.722 88 K HN -0.096 8.444 8.250 -0.019 -0.302 0.443 89 E N -4.048 116.153 120.200 0.003 0.000 2.401 89 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 89 E C 0.847 177.458 176.600 0.019 0.000 1.023 89 E CA 2.149 58.551 56.400 0.004 0.000 0.859 89 E CB -0.422 29.274 29.700 -0.008 0.000 0.780 89 E HN 0.361 8.720 8.360 -0.002 0.000 0.523 90 I N -7.569 113.021 120.570 0.033 0.000 3.491 90 I HA 0.422 4.617 4.170 0.042 0.000 0.332 90 I C -0.083 176.066 176.117 0.053 0.000 1.565 90 I CA -2.147 59.182 61.300 0.048 0.000 1.050 90 I CB 0.865 38.904 38.000 0.066 0.000 1.348 90 I HN -0.726 7.309 8.210 0.034 0.196 0.506 91 E N 2.353 122.578 120.200 0.041 0.000 2.267 91 E HA -0.499 3.881 4.350 0.051 0.000 0.197 91 E C 1.042 177.672 176.600 0.050 0.000 0.998 91 E CA 3.728 60.154 56.400 0.043 0.000 0.830 91 E CB 0.091 29.807 29.700 0.027 0.000 0.751 91 E HN -0.213 8.023 8.360 0.030 0.143 0.491 92 E N -2.239 117.989 120.200 0.047 0.000 2.058 92 E HA -0.324 4.053 4.350 0.045 0.000 0.194 92 E C 1.945 178.585 176.600 0.066 0.000 0.997 92 E CA 2.484 58.914 56.400 0.049 0.000 0.801 92 E CB -0.995 28.729 29.700 0.041 0.000 0.746 92 E HN -0.006 8.348 8.360 0.041 0.031 0.450 93 V N 1.328 121.286 119.914 0.074 0.000 2.469 93 V HA -0.408 3.768 4.120 0.093 0.000 0.251 93 V C 1.671 177.835 176.094 0.117 0.000 1.064 93 V CA 3.230 65.587 62.300 0.095 0.000 1.066 93 V CB -0.062 31.819 31.823 0.096 0.000 0.667 93 V HN -0.457 7.773 8.190 0.068 0.000 0.461 94 V N 0.126 120.101 119.914 0.102 0.000 2.282 94 V HA -0.578 3.614 4.120 0.121 0.000 0.249 94 V C 1.871 178.027 176.094 0.104 0.000 1.057 94 V CA 4.415 66.777 62.300 0.104 0.000 1.032 94 V CB -0.549 31.322 31.823 0.081 0.000 0.645 94 V HN -0.751 7.366 8.190 0.087 0.125 0.447 95 E N -2.053 118.200 120.200 0.088 0.000 2.152 95 E HA -0.377 4.020 4.350 0.078 0.000 0.192 95 E C 2.531 179.197 176.600 0.110 0.000 0.983 95 E CA 3.193 59.643 56.400 0.084 0.000 0.818 95 E CB -0.423 29.316 29.700 0.064 0.000 0.758 95 E HN -0.544 7.863 8.360 0.077 0.000 0.467 96 K N -0.647 119.827 120.400 0.124 0.000 2.217 96 K HA -0.203 4.205 4.320 0.147 0.000 0.202 96 K C 2.769 179.523 176.600 0.257 0.000 1.051 96 K CA 2.733 59.115 56.287 0.158 0.000 0.952 96 K CB -0.109 32.465 32.500 0.123 0.000 0.736 96 K HN -0.059 8.166 8.250 0.109 0.091 0.453 97 V N 1.359 121.425 119.914 0.254 0.000 2.346 97 V HA -0.362 4.156 4.120 0.664 0.000 0.244 97 V C 1.417 177.635 176.094 0.208 0.000 1.037 97 V CA 3.827 66.348 62.300 0.369 0.000 1.029 97 V CB -0.625 31.371 31.823 0.288 0.000 0.663 97 V HN 0.742 8.815 8.190 0.191 0.231 0.454 98 K N -0.058 120.419 120.400 0.128 0.000 2.032 98 K HA -0.446 3.885 4.320 0.019 0.000 0.209 98 K C 2.293 178.922 176.600 0.049 0.000 1.048 98 K CA 4.589 60.911 56.287 0.059 0.000 0.927 98 K CB -0.195 32.343 32.500 0.063 0.000 0.712 98 K HN 0.060 8.390 8.250 0.133 0.000 0.441 99 K N -1.431 119.033 120.400 0.106 0.000 2.097 99 K HA -0.247 4.273 4.320 0.074 -0.156 0.205 99 K C 2.379 179.081 176.600 0.170 0.000 1.050 99 K CA 2.637 58.993 56.287 0.115 0.000 0.938 99 K CB -0.756 31.816 32.500 0.121 0.000 0.718 99 K HN -0.137 8.190 8.250 0.129 0.000 0.442 100 F N 1.605 121.614 119.950 0.098 0.000 2.084 100 F HA -0.285 4.373 4.527 0.219 0.000 0.296 100 F C 1.229 177.030 175.800 0.002 0.000 1.111 100 F CA 1.530 59.606 58.000 0.127 0.000 1.224 100 F CB -0.091 39.002 39.000 0.156 0.000 0.991 100 F HN -0.314 7.992 8.300 0.356 0.208 0.471 101 V N 0.422 119.838 119.914 -0.830 0.000 2.255 101 V HA -0.675 2.619 4.120 -1.377 0.000 0.247 101 V C 1.732 177.621 176.094 -0.342 0.000 1.051 101 V CA 5.060 66.841 62.300 -0.865 0.000 1.018 101 V CB -0.216 31.274 31.823 -0.554 0.000 0.641 101 V HN 0.649 8.420 8.190 -0.500 0.119 0.445 102 E N -2.204 117.897 120.200 -0.165 0.000 2.268 102 E HA -0.298 4.006 4.350 -0.077 0.000 0.195 102 E C 1.536 178.117 176.600 -0.031 0.000 0.995 102 E CA 2.568 58.927 56.400 -0.069 0.000 0.836 102 E CB -0.521 29.166 29.700 -0.022 0.000 0.763 102 E HN -0.039 8.242 8.360 -0.132 0.000 0.491 103 E N -0.988 119.216 120.200 0.007 0.000 2.072 103 E HA -0.207 4.179 4.350 0.061 0.000 0.190 103 E C 1.472 178.104 176.600 0.053 0.000 0.982 103 E CA 1.726 58.173 56.400 0.079 0.000 0.803 103 E CB 0.021 29.844 29.700 0.206 0.000 0.755 103 E HN -0.229 7.887 8.360 0.003 0.246 0.453 104 N N -1.868 116.830 118.700 -0.003 0.000 2.300 104 N HA -0.105 4.630 4.740 -0.008 0.000 0.179 104 N C 0.631 176.084 175.510 -0.095 0.000 1.016 104 N CA 1.348 54.358 53.050 -0.067 0.000 0.876 104 N CB 0.946 39.314 38.487 -0.198 0.000 0.979 104 N HN -0.284 7.964 8.380 -0.072 0.089 0.432 105 N N 0.000 118.645 118.700 -0.092 0.000 1.763 105 N HA 0.000 4.700 4.740 -0.067 0.000 0.220 105 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 105 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 105 N HN 0.000 8.232 8.380 -0.111 0.081 0.667