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 2l5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSQTLDRDPT LTLSLIAKNT PANSMIMTKL PSVRVKTEGY NPSINVNELF DATA SEQUENCE AYVDLSGSEP GEHDYEVKVE PIPNIKIVEI SPRVVTLQLE HHHHHH 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 4.459 4.470 -0.019 0.000 0.327 1 S C 0.000 174.585 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 S N 1.524 117.205 115.700 -0.032 0.000 2.541 2 S HA 0.293 4.744 4.470 -0.032 0.000 0.271 2 S C -0.268 174.305 174.600 -0.046 0.000 1.133 2 S CA -0.272 57.904 58.200 -0.039 0.000 0.876 2 S CB 2.048 65.219 63.200 -0.049 0.000 1.105 2 S HN -0.172 8.119 8.310 -0.033 0.000 0.470 3 Q N 1.722 121.495 119.800 -0.046 0.000 1.838 3 Q HA 0.090 4.406 4.340 -0.039 0.000 0.242 3 Q C 0.226 176.182 176.000 -0.074 0.000 0.966 3 Q CA 1.666 57.442 55.803 -0.046 0.000 0.870 3 Q CB -0.342 28.377 28.738 -0.031 0.000 0.911 3 Q HN 0.728 8.974 8.270 -0.040 0.000 0.434 4 T N -3.633 110.867 114.554 -0.090 0.000 3.225 4 T HA -0.145 4.111 4.350 -0.156 0.000 0.347 4 T C -0.972 173.564 174.700 -0.273 0.000 1.254 4 T CA -0.904 61.097 62.100 -0.165 0.000 0.950 4 T CB 0.752 69.548 68.868 -0.119 0.000 1.873 4 T HN -0.508 7.693 8.240 -0.065 0.000 0.563 5 L N 1.074 121.969 121.223 -0.547 0.000 3.088 5 L HA -0.205 3.560 4.340 -0.958 0.000 0.711 5 L C -2.245 174.328 176.870 -0.496 0.000 1.162 5 L CA 0.163 54.642 54.840 -0.600 0.000 1.304 5 L CB -0.251 41.664 42.059 -0.241 0.000 1.913 5 L HN 0.145 7.944 8.230 -0.719 0.000 0.917 6 D N -1.739 118.245 120.400 -0.694 0.000 2.732 6 D HA 0.108 4.643 4.640 -0.174 0.000 0.229 6 D C -1.269 174.991 176.300 -0.066 0.000 1.152 6 D CA -1.239 52.598 54.000 -0.271 0.000 0.854 6 D CB 1.424 42.114 40.800 -0.184 0.000 1.590 6 D HN -0.406 7.095 8.370 -1.448 0.000 0.468 7 R N 0.412 120.922 120.500 0.016 0.000 2.598 7 R HA -0.271 4.129 4.340 0.102 0.000 0.266 7 R C -0.911 175.483 176.300 0.158 0.000 0.977 7 R CA 0.466 56.617 56.100 0.086 0.000 1.097 7 R CB 0.793 31.118 30.300 0.042 0.000 0.911 7 R HN 0.189 8.448 8.270 -0.019 0.000 0.419 8 D N 2.728 123.218 120.400 0.149 0.000 2.488 8 D HA -0.035 4.699 4.640 0.157 0.000 0.238 8 D C -0.801 175.544 176.300 0.074 0.000 1.138 8 D CA -1.071 52.996 54.000 0.112 0.000 0.873 8 D CB 0.049 40.875 40.800 0.043 0.000 1.183 8 D HN 0.066 8.509 8.370 0.122 0.000 0.458 9 P HA 0.069 4.513 4.420 0.041 0.000 0.275 9 P C -1.108 176.199 177.300 0.011 0.000 1.227 9 P CA -0.221 62.901 63.100 0.036 0.000 0.781 9 P CB 0.814 32.534 31.700 0.033 0.000 0.906 10 T N 3.795 118.353 114.554 0.007 0.000 3.042 10 T HA 0.514 5.039 4.350 -0.006 -0.179 0.356 10 T C -0.349 174.346 174.700 -0.010 0.000 1.233 10 T CA -0.277 61.822 62.100 -0.002 0.000 1.038 10 T CB 0.142 69.010 68.868 0.001 0.000 1.089 10 T HN -0.030 8.216 8.240 0.011 0.000 0.531 11 L N 7.171 128.383 121.223 -0.019 0.000 2.325 11 L HA 0.407 4.731 4.340 -0.027 0.000 0.278 11 L C -0.952 175.897 176.870 -0.035 0.000 1.023 11 L CA -1.081 53.740 54.840 -0.031 0.000 0.811 11 L CB 1.547 43.579 42.059 -0.046 0.000 1.249 11 L HN -0.065 8.153 8.230 -0.021 0.000 0.431 12 T N 2.639 117.172 114.554 -0.035 0.000 2.795 12 T HA 0.578 5.134 4.350 -0.022 -0.220 0.282 12 T C -0.298 174.374 174.700 -0.046 0.000 0.980 12 T CA -1.046 61.037 62.100 -0.028 0.000 1.012 12 T CB 0.807 69.667 68.868 -0.014 0.000 0.936 12 T HN 0.059 8.278 8.240 -0.035 0.000 0.457 13 L N 8.692 129.895 121.223 -0.034 0.000 2.317 13 L HA 0.378 4.656 4.340 -0.102 0.000 0.281 13 L C -0.330 176.564 176.870 0.039 0.000 1.024 13 L CA -2.246 52.572 54.840 -0.037 0.000 0.810 13 L CB 1.245 43.285 42.059 -0.031 0.000 1.240 13 L HN -0.063 8.156 8.230 -0.018 0.000 0.427 14 S N 2.107 117.868 115.700 0.100 0.000 2.429 14 S HA -0.068 4.456 4.470 0.090 0.000 0.292 14 S C -0.676 174.020 174.600 0.160 0.000 1.183 14 S CA -0.044 58.240 58.200 0.141 0.000 1.088 14 S CB 0.071 63.391 63.200 0.200 0.000 1.018 14 S HN 0.307 8.672 8.310 0.090 0.000 0.511 15 L N 8.276 129.559 121.223 0.100 0.000 2.565 15 L HA -0.122 4.282 4.340 0.108 0.000 0.275 15 L C -0.567 176.351 176.870 0.081 0.000 1.137 15 L CA 0.197 55.091 54.840 0.090 0.000 0.915 15 L CB 0.045 42.138 42.059 0.058 0.000 1.232 15 L HN 0.074 8.350 8.230 0.076 0.000 0.473 16 I N 1.595 122.223 120.570 0.095 0.000 2.493 16 I HA 0.376 4.566 4.170 0.033 0.000 0.298 16 I C -1.467 174.676 176.117 0.043 0.000 0.998 16 I CA -1.689 59.642 61.300 0.052 0.000 1.137 16 I CB 2.931 40.947 38.000 0.027 0.000 1.310 16 I HN -0.387 7.904 8.210 0.135 0.000 0.445 17 A N 4.398 127.221 122.820 0.004 0.000 2.362 17 A HA 0.056 4.363 4.320 -0.022 0.000 0.276 17 A C -0.675 176.892 177.584 -0.030 0.000 1.153 17 A CA -0.321 51.703 52.037 -0.023 0.000 0.813 17 A CB 0.281 19.252 19.000 -0.048 0.000 1.081 17 A HN 0.299 8.446 8.150 -0.005 0.000 0.507 18 K N 3.672 124.060 120.400 -0.020 0.000 2.295 18 K HA 0.113 4.403 4.320 -0.050 0.000 0.239 18 K C -0.041 176.527 176.600 -0.054 0.000 0.991 18 K CA -1.629 54.641 56.287 -0.029 0.000 0.845 18 K CB 2.274 34.779 32.500 0.010 0.000 1.197 18 K HN -0.271 7.971 8.250 -0.013 0.000 0.441 19 N N -0.062 118.603 118.700 -0.057 0.000 2.725 19 N HA -0.284 4.424 4.740 -0.055 0.000 0.249 19 N C -1.106 174.360 175.510 -0.074 0.000 1.103 19 N CA 0.866 53.880 53.050 -0.060 0.000 0.707 19 N CB -1.421 37.035 38.487 -0.052 0.000 1.043 19 N HN 0.386 8.730 8.380 -0.060 0.000 0.553 20 T N 1.557 116.067 114.554 -0.073 0.000 2.765 20 T HA -0.025 4.271 4.350 -0.090 0.000 0.284 20 T C -1.406 173.258 174.700 -0.060 0.000 0.946 20 T CA -0.249 61.807 62.100 -0.074 0.000 1.185 20 T CB 0.041 68.867 68.868 -0.070 0.000 0.887 20 T HN -0.133 8.048 8.240 -0.069 0.018 0.532 21 P HA -0.082 4.319 4.420 -0.032 0.000 0.266 21 P C -1.130 176.152 177.300 -0.029 0.000 1.193 21 P CA -0.168 62.911 63.100 -0.034 0.000 0.770 21 P CB 0.514 32.202 31.700 -0.021 0.000 0.836 22 A N 2.304 125.111 122.820 -0.021 0.000 2.407 22 A HA -0.093 4.207 4.320 -0.033 0.000 0.248 22 A C 0.449 178.032 177.584 -0.002 0.000 1.082 22 A CA 0.749 52.774 52.037 -0.020 0.000 0.785 22 A CB 0.531 19.521 19.000 -0.017 0.000 1.020 22 A HN 0.094 8.233 8.150 -0.017 0.000 0.489 23 N N -2.421 116.278 118.700 -0.003 0.000 2.753 23 N HA -0.270 4.508 4.740 0.062 0.000 0.251 23 N C -1.440 174.108 175.510 0.065 0.000 1.097 23 N CA 1.287 54.365 53.050 0.047 0.000 0.786 23 N CB -0.942 37.584 38.487 0.064 0.000 1.137 23 N HN 0.262 8.626 8.380 -0.027 0.000 0.566 24 S N -1.650 114.056 115.700 0.011 0.000 2.537 24 S HA 0.174 4.675 4.470 0.053 0.000 0.301 24 S C -1.146 173.434 174.600 -0.032 0.000 1.092 24 S CA -0.623 57.585 58.200 0.014 0.000 1.048 24 S CB 1.927 65.130 63.200 0.005 0.000 1.053 24 S HN -0.713 7.531 8.310 -0.018 0.054 0.501 25 M N 6.921 126.508 119.600 -0.021 0.000 2.165 25 M HA 0.379 4.814 4.480 -0.076 0.000 0.283 25 M C -2.067 174.215 176.300 -0.029 0.000 0.978 25 M CA -0.463 54.806 55.300 -0.051 0.000 0.948 25 M CB 3.539 36.106 32.600 -0.055 0.000 1.599 25 M HN 0.658 8.950 8.290 0.003 0.000 0.450 26 I N 6.456 127.012 120.570 -0.024 0.000 2.754 26 I HA -0.093 4.193 4.170 0.014 -0.107 0.285 26 I C 0.064 176.180 176.117 -0.002 0.000 1.166 26 I CA 0.781 62.080 61.300 -0.001 0.000 1.417 26 I CB 0.695 38.696 38.000 0.003 0.000 1.382 26 I HN 0.355 8.544 8.210 -0.036 0.000 0.588 27 M N 8.652 128.259 119.600 0.012 0.000 3.106 27 M HA 0.255 4.736 4.480 0.002 0.000 0.213 27 M C -2.048 174.264 176.300 0.020 0.000 1.117 27 M CA -0.918 54.388 55.300 0.009 0.000 0.900 27 M CB -0.049 32.554 32.600 0.004 0.000 1.339 27 M HN 0.830 9.024 8.290 0.026 0.112 0.542 28 T N 0.624 115.190 114.554 0.021 0.000 3.033 28 T HA 0.107 4.470 4.350 0.022 0.000 0.362 28 T C -1.993 172.720 174.700 0.023 0.000 1.723 28 T CA -0.086 62.030 62.100 0.026 0.000 1.110 28 T CB 3.263 72.156 68.868 0.040 0.000 1.515 28 T HN -0.595 7.654 8.240 0.015 0.000 0.484 29 K N 3.076 123.489 120.400 0.021 0.000 2.118 29 K HA 0.155 4.484 4.320 0.015 0.000 0.264 29 K C -0.824 175.791 176.600 0.025 0.000 1.000 29 K CA -0.279 56.020 56.287 0.019 0.000 0.929 29 K CB 0.530 33.040 32.500 0.016 0.000 1.021 29 K HN 0.071 8.334 8.250 0.021 0.000 0.463 30 L N 1.964 123.201 121.223 0.024 0.000 2.264 30 L HA 0.303 4.664 4.340 0.035 0.000 0.287 30 L C -1.182 175.706 176.870 0.031 0.000 1.039 30 L CA -2.414 52.444 54.840 0.030 0.000 0.829 30 L CB 0.773 42.850 42.059 0.029 0.000 1.211 30 L HN 0.148 8.389 8.230 0.019 0.000 0.427 31 P HA 0.279 4.715 4.420 0.026 0.000 0.284 31 P C -1.245 176.073 177.300 0.031 0.000 1.258 31 P CA -0.654 62.463 63.100 0.028 0.000 0.824 31 P CB 0.968 32.682 31.700 0.023 0.000 1.038 32 S N 0.928 116.645 115.700 0.029 0.000 2.658 32 S HA -0.099 4.504 4.470 0.040 -0.109 0.249 32 S C -0.626 173.987 174.600 0.022 0.000 1.363 32 S CA 0.537 58.755 58.200 0.030 0.000 0.964 32 S CB 1.012 64.226 63.200 0.023 0.000 0.973 32 S HN 0.027 8.353 8.310 0.027 0.000 0.588 33 V N -0.628 119.295 119.914 0.016 0.000 2.841 33 V HA 0.131 4.256 4.120 0.008 0.000 0.310 33 V C -1.946 174.147 176.094 -0.001 0.000 1.090 33 V CA -1.244 61.061 62.300 0.008 0.000 0.930 33 V CB 3.892 35.720 31.823 0.008 0.000 1.014 33 V HN -0.286 7.914 8.190 0.016 0.000 0.425 34 R N 6.647 127.145 120.500 -0.003 0.000 2.265 34 R HA 0.270 4.605 4.340 -0.009 0.000 0.319 34 R C -1.578 174.716 176.300 -0.010 0.000 1.006 34 R CA -0.732 55.364 56.100 -0.007 0.000 0.880 34 R CB 1.107 31.405 30.300 -0.004 0.000 1.077 34 R HN -0.298 7.972 8.270 -0.000 0.000 0.454 35 V N 3.094 122.999 119.914 -0.014 0.000 2.864 35 V HA 0.418 4.528 4.120 -0.015 0.000 0.314 35 V C -1.259 174.825 176.094 -0.017 0.000 1.073 35 V CA -2.360 59.930 62.300 -0.017 0.000 0.956 35 V CB 2.952 34.762 31.823 -0.022 0.000 1.023 35 V HN -0.420 7.760 8.190 -0.017 0.000 0.435 36 K N 1.399 121.788 120.400 -0.018 0.000 2.324 36 K HA 0.687 4.998 4.320 -0.015 0.000 0.253 36 K C -1.125 175.458 176.600 -0.029 0.000 0.932 36 K CA -1.562 54.714 56.287 -0.018 0.000 0.799 36 K CB 3.603 36.096 32.500 -0.011 0.000 1.154 36 K HN -0.195 8.044 8.250 -0.019 0.000 0.425 37 T N -0.063 114.468 114.554 -0.039 0.000 2.848 37 T HA 0.499 4.898 4.350 -0.062 -0.086 0.285 37 T C 1.002 175.641 174.700 -0.102 0.000 0.995 37 T CA -2.309 59.751 62.100 -0.068 0.000 0.970 37 T CB 2.463 71.285 68.868 -0.077 0.000 0.976 37 T HN 0.209 8.431 8.240 -0.030 0.000 0.441 38 E N 4.792 124.922 120.200 -0.117 0.000 2.705 38 E HA -0.039 4.243 4.350 -0.113 0.000 0.272 38 E C -0.799 175.597 176.600 -0.340 0.000 1.528 38 E CA -0.451 55.857 56.400 -0.153 0.000 1.750 38 E CB -2.173 27.470 29.700 -0.095 0.000 1.439 38 E HN 0.258 8.562 8.360 -0.094 0.000 0.449 39 G N -1.691 106.814 108.800 -0.492 0.000 2.870 39 G HA2 0.193 3.376 3.960 -1.295 0.000 0.299 39 G HA3 0.193 3.848 3.960 -0.508 0.000 0.299 39 G C -3.226 171.071 174.900 -1.005 0.000 1.324 39 G CA -0.369 44.203 45.100 -0.879 0.000 0.808 39 G HN -0.217 7.759 8.290 -0.325 0.120 0.535 40 Y N -4.006 116.291 120.300 -0.006 0.000 2.317 40 Y HA 0.281 4.827 4.550 -0.008 0.000 0.325 40 Y C -1.263 174.633 175.900 -0.007 0.000 1.066 40 Y CA -2.011 56.085 58.100 -0.007 0.000 1.203 40 Y CB 0.620 39.077 38.460 -0.006 0.000 1.127 40 Y HN 0.042 8.031 8.280 -0.485 0.000 0.451 41 N N 4.298 123.049 118.700 0.085 0.000 2.898 41 N HA 0.295 5.064 4.740 0.049 0.000 0.245 41 N C -1.934 173.601 175.510 0.043 0.000 1.185 41 N CA -3.605 49.472 53.050 0.045 0.000 0.879 41 N CB 0.215 38.705 38.487 0.006 0.000 1.157 41 N HN -0.097 8.329 8.380 0.075 0.000 0.503 42 P HA -0.069 4.371 4.420 0.032 0.000 0.223 42 P C -0.473 176.837 177.300 0.017 0.000 1.144 42 P CA 1.008 64.127 63.100 0.032 0.000 0.783 42 P CB 0.676 32.393 31.700 0.029 0.000 0.771 43 S N -5.089 110.619 115.700 0.014 0.000 4.274 43 S HA -0.025 4.446 4.470 0.002 0.000 0.171 43 S C -1.406 173.194 174.600 0.001 0.000 1.154 43 S CA -0.282 57.922 58.200 0.006 0.000 1.145 43 S CB 0.986 64.190 63.200 0.007 0.000 1.986 43 S HN -0.797 7.464 8.310 0.020 0.061 0.795 44 I N -0.309 120.263 120.570 0.003 0.000 6.250 44 I HA -0.272 3.900 4.170 0.004 0.000 0.126 44 I C -1.358 174.757 176.117 -0.004 0.000 1.820 44 I CA 0.372 61.672 61.300 0.000 0.000 2.062 44 I CB -2.644 35.355 38.000 -0.002 0.000 3.453 44 I HN 0.092 8.306 8.210 0.006 0.000 0.177 45 N N -3.631 115.068 118.700 -0.002 0.000 2.652 45 N HA -0.431 4.309 4.740 -0.001 0.000 0.281 45 N C 0.889 176.387 175.510 -0.019 0.000 1.084 45 N CA 0.901 53.950 53.050 -0.002 0.000 0.775 45 N CB -1.019 37.474 38.487 0.009 0.000 0.923 45 N HN -0.295 8.073 8.380 0.001 0.013 0.558 46 V N -6.159 113.734 119.914 -0.034 0.000 2.982 46 V HA -0.415 3.660 4.120 -0.076 0.000 0.265 46 V C 0.305 176.330 176.094 -0.115 0.000 1.122 46 V CA 2.162 64.419 62.300 -0.071 0.000 1.143 46 V CB -0.667 31.117 31.823 -0.065 0.000 0.726 46 V HN 0.117 8.293 8.190 -0.024 0.000 0.507 47 N N -4.016 114.648 118.700 -0.059 0.000 2.205 47 N HA -0.315 4.386 4.740 -0.064 0.000 0.186 47 N C 0.655 176.151 175.510 -0.023 0.000 1.015 47 N CA 1.839 54.870 53.050 -0.032 0.000 0.862 47 N CB -0.527 37.985 38.487 0.043 0.000 0.986 47 N HN -0.206 8.081 8.380 -0.028 0.076 0.429 48 E N 1.127 121.330 120.200 0.006 0.000 2.232 48 E HA 0.075 4.619 4.350 0.323 0.000 0.296 48 E C -1.597 174.981 176.600 -0.036 0.000 1.372 48 E CA -0.670 55.789 56.400 0.098 0.000 1.527 48 E CB -0.816 28.937 29.700 0.088 0.000 1.424 48 E HN -0.411 7.822 8.360 -0.007 0.123 0.485 49 L N 1.317 122.300 121.223 -0.400 0.000 2.541 49 L HA 0.239 4.509 4.340 -0.118 0.000 0.266 49 L C -2.151 174.198 176.870 -0.868 0.000 0.966 49 L CA -0.194 54.404 54.840 -0.403 0.000 0.871 49 L CB 1.945 43.826 42.059 -0.297 0.000 1.232 49 L HN -0.646 7.023 8.230 -0.827 0.065 0.408 50 F N 1.525 121.513 119.950 0.062 0.000 2.626 50 F HA 0.299 4.863 4.527 0.062 0.000 0.311 50 F C -1.469 174.424 175.800 0.155 0.000 1.088 50 F CA -1.299 56.752 58.000 0.085 0.000 0.949 50 F CB 4.348 43.392 39.000 0.072 0.000 1.322 50 F HN -0.182 8.219 8.300 0.168 0.000 0.461 51 A N -0.300 122.718 122.820 0.331 0.000 2.350 51 A HA 0.466 4.896 4.320 0.185 0.000 0.324 51 A C -2.500 175.247 177.584 0.272 0.000 1.118 51 A CA -1.293 50.870 52.037 0.211 0.000 0.783 51 A CB 2.935 21.974 19.000 0.066 0.000 1.236 51 A HN 0.550 8.898 8.150 0.331 0.000 0.457 52 Y N -1.394 118.938 120.300 0.053 0.000 2.504 52 Y HA 0.956 5.697 4.550 0.015 -0.182 0.344 52 Y C -1.461 174.441 175.900 0.004 0.000 1.023 52 Y CA -2.778 55.334 58.100 0.020 0.000 1.020 52 Y CB 2.911 41.375 38.460 0.006 0.000 1.282 52 Y HN -0.177 7.819 8.280 -0.474 0.000 0.454 53 V N -3.259 116.667 119.914 0.020 0.000 2.850 53 V HA 0.396 4.455 4.120 -0.102 0.000 0.315 53 V C -1.011 175.057 176.094 -0.044 0.000 1.064 53 V CA -2.621 59.644 62.300 -0.057 0.000 0.979 53 V CB 1.764 33.549 31.823 -0.063 0.000 1.039 53 V HN -0.341 7.895 8.190 0.077 0.000 0.452 54 D N 1.391 121.743 120.400 -0.079 0.000 2.175 54 D HA 0.229 4.851 4.640 -0.030 0.000 0.248 54 D C -0.647 175.484 176.300 -0.281 0.000 1.047 54 D CA -0.550 53.400 54.000 -0.083 0.000 0.883 54 D CB 1.164 41.965 40.800 0.001 0.000 1.180 54 D HN 0.277 8.615 8.370 -0.053 0.000 0.438 55 L N 1.300 122.383 121.223 -0.234 0.000 3.193 55 L HA 0.237 4.292 4.340 -0.475 0.000 0.305 55 L C -0.445 176.344 176.870 -0.135 0.000 1.299 55 L CA -0.335 54.324 54.840 -0.301 0.000 0.904 55 L CB 0.363 42.247 42.059 -0.291 0.000 1.331 55 L HN 0.133 8.283 8.230 -0.134 0.000 0.588 56 S N -0.873 114.780 115.700 -0.078 0.000 2.711 56 S HA -0.172 4.278 4.470 -0.032 0.000 0.237 56 S C 0.240 174.827 174.600 -0.023 0.000 0.971 56 S CA 1.824 60.004 58.200 -0.033 0.000 0.964 56 S CB -0.275 62.921 63.200 -0.007 0.000 0.775 56 S HN -0.142 8.123 8.310 -0.075 0.000 0.540 57 G N -0.484 108.295 108.800 -0.034 0.000 2.690 57 G HA2 0.119 4.079 3.960 0.000 0.000 0.293 57 G HA3 0.119 4.077 3.960 -0.005 0.000 0.293 57 G C -2.204 172.695 174.900 -0.001 0.000 1.399 57 G CA -0.558 44.537 45.100 -0.009 0.000 0.890 57 G HN -0.689 7.386 8.290 -0.066 0.176 0.485 58 S N -0.060 115.653 115.700 0.020 0.000 2.572 58 S HA 0.208 4.703 4.470 0.043 0.000 0.274 58 S C -1.519 173.113 174.600 0.053 0.000 1.150 58 S CA -0.108 58.114 58.200 0.035 0.000 0.944 58 S CB 1.031 64.245 63.200 0.023 0.000 1.071 58 S HN 0.006 8.330 8.310 0.023 0.000 0.479 59 E N 5.310 125.554 120.200 0.072 0.000 3.287 59 E HA 0.148 4.542 4.350 0.073 0.000 0.355 59 E C -2.745 173.912 176.600 0.094 0.000 1.027 59 E CA -0.843 55.603 56.400 0.078 0.000 0.840 59 E CB 1.289 31.030 29.700 0.069 0.000 1.273 59 E HN -0.026 8.383 8.360 0.081 0.000 0.458 60 P HA -0.162 4.566 4.420 0.112 -0.242 0.208 60 P C -1.171 176.185 177.300 0.093 0.000 1.341 60 P CA 0.023 63.193 63.100 0.117 0.000 1.235 60 P CB -0.775 31.024 31.700 0.165 0.000 1.764 61 G N 1.078 109.933 108.800 0.093 0.000 2.690 61 G HA2 0.205 4.204 3.960 0.063 0.000 0.293 61 G HA3 0.205 4.213 3.960 0.079 0.000 0.293 61 G C -2.331 172.620 174.900 0.085 0.000 1.399 61 G CA -0.618 44.529 45.100 0.079 0.000 0.890 61 G HN -0.185 8.139 8.290 0.105 0.029 0.485 62 E N 0.722 120.952 120.200 0.051 0.000 1.861 62 E HA -0.196 4.191 4.350 0.062 0.000 0.263 62 E C -1.317 175.275 176.600 -0.015 0.000 1.137 62 E CA -0.698 55.721 56.400 0.032 0.000 0.944 62 E CB -0.935 28.769 29.700 0.007 0.000 1.092 62 E HN 0.171 8.552 8.360 0.035 0.000 0.420 63 H N 5.077 124.071 119.070 -0.126 0.000 2.502 63 H HA 0.098 4.489 4.556 -0.275 0.000 0.327 63 H C -1.309 173.694 175.328 -0.542 0.000 1.099 63 H CA 0.063 55.894 56.048 -0.362 0.000 1.323 63 H CB 1.913 31.369 29.762 -0.510 0.000 1.450 63 H HN -0.493 7.869 8.280 0.137 0.000 0.502 64 D N 7.105 126.998 120.400 -0.845 0.000 2.313 64 D HA 0.340 5.027 4.640 -0.235 -0.187 0.239 64 D C -0.858 175.195 176.300 -0.412 0.000 1.142 64 D CA -0.285 53.435 54.000 -0.467 0.000 0.847 64 D CB 0.110 40.707 40.800 -0.338 0.000 1.082 64 D HN 0.178 7.849 8.370 -1.166 0.000 0.480 65 Y N 2.981 123.379 120.300 0.164 0.000 2.342 65 Y HA 0.143 4.848 4.550 0.258 0.000 0.334 65 Y C -0.507 175.431 175.900 0.063 0.000 1.067 65 Y CA -1.236 56.967 58.100 0.171 0.000 1.128 65 Y CB 2.047 40.588 38.460 0.134 0.000 1.200 65 Y HN 0.612 8.948 8.280 0.094 0.000 0.464 66 E N 2.307 122.630 120.200 0.205 0.000 2.331 66 E HA 0.101 4.487 4.350 0.059 0.000 0.272 66 E C -0.446 176.182 176.600 0.047 0.000 1.036 66 E CA -0.412 56.041 56.400 0.088 0.000 0.864 66 E CB 1.141 30.877 29.700 0.058 0.000 1.035 66 E HN 0.329 8.846 8.360 0.263 0.000 0.408 67 V N 4.040 123.958 119.914 0.006 0.000 2.446 67 V HA -0.180 3.912 4.120 -0.047 0.000 0.276 67 V C -1.181 174.849 176.094 -0.106 0.000 1.030 67 V CA 0.476 62.751 62.300 -0.043 0.000 1.033 67 V CB 0.027 31.834 31.823 -0.028 0.000 0.993 67 V HN -0.038 8.158 8.190 0.011 0.000 0.477 68 K N 9.742 130.008 120.400 -0.224 0.000 2.316 68 K HA 0.269 4.468 4.320 -0.202 0.000 0.267 68 K C -1.485 174.840 176.600 -0.458 0.000 1.025 68 K CA -1.015 55.068 56.287 -0.341 0.000 0.896 68 K CB 1.231 33.456 32.500 -0.460 0.000 1.124 68 K HN -0.170 7.929 8.250 -0.251 0.000 0.451 69 V N 5.412 125.194 119.914 -0.220 0.000 3.170 69 V HA -0.031 4.033 4.120 -0.093 0.000 0.309 69 V C -0.181 175.914 176.094 0.001 0.000 1.071 69 V CA -1.460 60.778 62.300 -0.103 0.000 1.063 69 V CB 1.042 32.841 31.823 -0.040 0.000 1.123 69 V HN 0.255 8.356 8.190 -0.150 0.000 0.464 70 E N 3.337 123.614 120.200 0.129 0.000 2.089 70 E HA 0.256 4.786 4.350 0.300 0.000 0.284 70 E C -1.743 174.917 176.600 0.100 0.000 1.023 70 E CA -3.142 53.382 56.400 0.206 0.000 0.819 70 E CB 0.227 30.069 29.700 0.236 0.000 1.076 70 E HN 0.112 8.534 8.360 0.104 0.000 0.396 71 P HA -0.123 4.315 4.420 0.029 0.000 0.261 71 P C -1.718 175.603 177.300 0.035 0.000 1.173 71 P CA 0.440 63.567 63.100 0.045 0.000 0.760 71 P CB 0.552 32.279 31.700 0.045 0.000 0.783 72 I N 4.001 124.580 120.570 0.016 0.000 2.291 72 I HA 0.324 4.503 4.170 0.014 0.000 0.290 72 I C -0.690 175.429 176.117 0.002 0.000 1.050 72 I CA -2.720 58.585 61.300 0.007 0.000 1.245 72 I CB 1.150 39.146 38.000 -0.007 0.000 1.405 72 I HN 0.228 8.443 8.210 0.010 0.000 0.478 73 P HA 0.164 4.585 4.420 0.003 0.000 0.232 73 P C -1.531 175.768 177.300 -0.002 0.000 1.738 73 P CA 0.361 63.463 63.100 0.003 0.000 0.948 73 P CB -1.509 30.195 31.700 0.007 0.000 1.943 74 N N -1.023 117.672 118.700 -0.009 0.000 2.454 74 N HA -0.103 4.631 4.740 -0.010 0.000 0.321 74 N C -1.177 174.317 175.510 -0.027 0.000 0.690 74 N CA 1.092 54.134 53.050 -0.014 0.000 0.556 74 N CB 1.401 39.882 38.487 -0.010 0.000 2.430 74 N HN 0.376 8.664 8.380 -0.011 0.086 1.189 75 I N -1.539 119.010 120.570 -0.035 0.000 3.100 75 I HA 0.143 4.270 4.170 -0.071 0.000 0.312 75 I C -1.518 174.568 176.117 -0.052 0.000 1.063 75 I CA -1.347 59.917 61.300 -0.060 0.000 1.031 75 I CB 2.310 40.264 38.000 -0.077 0.000 1.243 75 I HN -0.604 7.590 8.210 -0.027 0.000 0.483 76 K N 0.591 120.951 120.400 -0.067 0.000 2.281 76 K HA 0.278 4.576 4.320 -0.037 0.000 0.242 76 K C -1.330 175.238 176.600 -0.054 0.000 0.971 76 K CA -1.437 54.819 56.287 -0.052 0.000 0.834 76 K CB 2.769 35.238 32.500 -0.051 0.000 1.181 76 K HN -0.054 8.140 8.250 -0.094 0.000 0.435 77 I N 1.498 122.046 120.570 -0.038 0.000 2.566 77 I HA 0.030 4.175 4.170 -0.040 0.000 0.303 77 I C -0.665 175.433 176.117 -0.032 0.000 0.983 77 I CA -0.510 60.770 61.300 -0.035 0.000 1.235 77 I CB 1.599 39.584 38.000 -0.025 0.000 1.386 77 I HN 0.246 8.437 8.210 -0.031 0.000 0.494 78 V N 5.289 125.185 119.914 -0.030 0.000 2.806 78 V HA 0.063 4.169 4.120 -0.023 0.000 0.239 78 V C -0.095 175.988 176.094 -0.018 0.000 1.113 78 V CA 1.064 63.350 62.300 -0.024 0.000 1.137 78 V CB 1.536 33.345 31.823 -0.023 0.000 0.865 78 V HN 0.389 8.561 8.190 -0.031 0.000 0.482 79 E N -3.519 116.671 120.200 -0.018 0.000 2.368 79 E HA 0.234 4.574 4.350 -0.016 0.000 0.267 79 E C -2.194 174.396 176.600 -0.016 0.000 1.216 79 E CA -0.487 55.904 56.400 -0.015 0.000 0.891 79 E CB 3.305 32.998 29.700 -0.012 0.000 1.524 79 E HN -0.700 7.648 8.360 -0.020 0.000 0.445 80 I N -2.352 118.210 120.570 -0.014 0.000 3.108 80 I HA 0.578 4.740 4.170 -0.014 0.000 0.312 80 I C -1.206 174.906 176.117 -0.009 0.000 1.095 80 I CA -1.819 59.474 61.300 -0.013 0.000 1.000 80 I CB 3.640 41.630 38.000 -0.016 0.000 1.229 80 I HN 0.049 8.251 8.210 -0.013 0.000 0.454 81 S N 1.700 117.396 115.700 -0.007 0.000 2.481 81 S HA 0.294 4.762 4.470 -0.004 0.000 0.262 81 S C -2.493 172.107 174.600 -0.000 0.000 1.061 81 S CA -1.829 56.369 58.200 -0.004 0.000 1.039 81 S CB 1.578 64.776 63.200 -0.004 0.000 1.170 81 S HN 0.181 8.486 8.310 -0.007 0.000 0.437 82 P HA 0.078 4.497 4.420 -0.001 0.000 0.285 82 P C -1.663 175.637 177.300 -0.001 0.000 1.282 82 P CA 0.189 63.289 63.100 0.001 0.000 0.778 82 P CB 0.792 32.495 31.700 0.005 0.000 1.222 83 R N -4.933 115.566 120.500 -0.002 0.000 2.369 83 R HA 0.076 4.412 4.340 -0.007 0.000 0.210 83 R C -1.403 174.898 176.300 0.002 0.000 0.881 83 R CA 0.563 56.660 56.100 -0.004 0.000 1.031 83 R CB 1.384 31.680 30.300 -0.007 0.000 1.184 83 R HN 0.059 8.328 8.270 -0.002 0.000 0.581 84 V N -3.039 116.878 119.914 0.005 0.000 2.971 84 V HA 0.588 4.851 4.120 0.031 -0.125 0.309 84 V C -0.954 175.152 176.094 0.019 0.000 1.130 84 V CA -1.822 60.487 62.300 0.014 0.000 0.964 84 V CB 3.724 35.542 31.823 -0.008 0.000 1.029 84 V HN -0.715 7.476 8.190 0.002 0.000 0.427 85 V N -1.452 118.488 119.914 0.044 0.000 3.078 85 V HA 0.541 4.677 4.120 0.027 0.000 0.311 85 V C -1.421 174.706 176.094 0.054 0.000 1.138 85 V CA -2.528 59.801 62.300 0.049 0.000 1.007 85 V CB 3.462 35.327 31.823 0.070 0.000 1.045 85 V HN 0.730 8.962 8.190 0.069 0.000 0.432 86 T N 4.029 118.606 114.554 0.040 0.000 2.756 86 T HA 0.302 4.876 4.350 0.002 -0.223 0.290 86 T C -0.963 173.784 174.700 0.079 0.000 0.985 86 T CA 0.359 62.477 62.100 0.029 0.000 0.955 86 T CB 0.437 69.302 68.868 -0.006 0.000 0.930 86 T HN 0.066 8.327 8.240 0.034 0.000 0.451 87 L N 6.761 128.069 121.223 0.142 0.000 2.356 87 L HA 0.331 4.736 4.340 0.108 0.000 0.277 87 L C -2.006 174.954 176.870 0.150 0.000 0.996 87 L CA -1.090 53.847 54.840 0.161 0.000 0.822 87 L CB 1.519 43.720 42.059 0.237 0.000 1.256 87 L HN -0.004 8.320 8.230 0.156 0.000 0.413 88 Q N 1.830 121.687 119.800 0.095 0.000 2.286 88 Q HA 0.015 4.407 4.340 0.086 0.000 0.257 88 Q C -1.343 174.705 176.000 0.080 0.000 0.941 88 Q CA -0.351 55.499 55.803 0.079 0.000 0.912 88 Q CB 1.243 30.009 28.738 0.048 0.000 1.192 88 Q HN -0.176 8.140 8.270 0.076 0.000 0.410 89 L N 3.484 124.762 121.223 0.091 0.000 2.309 89 L HA 0.278 4.653 4.340 0.058 0.000 0.282 89 L C -1.334 175.565 176.870 0.048 0.000 1.036 89 L CA -1.051 53.835 54.840 0.076 0.000 0.806 89 L CB 1.538 43.661 42.059 0.108 0.000 1.220 89 L HN -0.118 8.172 8.230 0.100 0.000 0.429 90 E N 3.938 124.143 120.200 0.009 0.000 2.314 90 E HA 0.346 4.686 4.350 -0.017 0.000 0.272 90 E C -2.224 174.323 176.600 -0.088 0.000 0.884 90 E CA -2.524 53.835 56.400 -0.068 0.000 0.753 90 E CB 4.004 33.620 29.700 -0.141 0.000 1.213 90 E HN 0.049 8.413 8.360 0.007 0.000 0.432 91 H N 2.930 122.008 119.070 0.014 0.000 2.730 91 H HA 0.046 4.609 4.556 0.010 0.000 0.376 91 H C -0.588 174.736 175.328 -0.007 0.000 1.299 91 H CA -0.204 55.839 56.048 -0.008 0.000 1.447 91 H CB 0.929 30.662 29.762 -0.050 0.000 1.493 91 H HN 0.307 8.517 8.280 -0.117 0.000 0.619 92 H N 2.381 121.436 119.070 -0.026 0.000 2.985 92 H HA 0.258 4.679 4.556 -0.225 0.000 0.360 92 H C -1.370 173.917 175.328 -0.068 0.000 1.221 92 H CA -0.425 55.557 56.048 -0.110 0.000 1.121 92 H CB 3.215 32.940 29.762 -0.063 0.000 1.854 92 H HN -0.420 7.967 8.280 0.178 0.000 0.551 93 H N 1.290 119.709 119.070 -1.085 0.000 3.173 93 H HA -0.195 4.000 4.556 -0.601 0.000 0.314 93 H C -1.212 173.877 175.328 -0.399 0.000 0.930 93 H CA 0.403 56.111 56.048 -0.568 0.000 0.983 93 H CB 0.088 29.764 29.762 -0.143 0.000 1.568 93 H HN 0.455 7.458 8.280 -2.128 0.000 0.343 94 H N 5.341 124.121 119.070 -0.484 0.000 3.901 94 H HA -0.207 4.166 4.556 -0.306 0.000 0.233 94 H C 0.225 175.338 175.328 -0.358 0.000 1.479 94 H CA 0.457 56.300 56.048 -0.342 0.000 1.555 94 H CB -1.528 28.131 29.762 -0.172 0.000 1.802 94 H HN 0.513 8.424 8.280 -0.614 0.000 0.666 95 H N -2.216 116.741 119.070 -0.187 0.000 1.483 95 H HA -0.445 4.167 4.556 0.093 0.000 0.099 95 H C -1.341 173.916 175.328 -0.120 0.000 1.757 95 H CA 1.772 57.793 56.048 -0.045 0.000 1.888 95 H CB -0.609 29.161 29.762 0.013 0.000 2.239 95 H HN 0.308 8.189 8.280 -0.606 0.034 0.956 96 H N 0.000 119.194 119.070 0.207 0.000 2.539 96 H HA 0.000 4.794 4.556 0.397 0.000 0.296 96 H CA 0.000 56.171 56.048 0.205 0.000 1.023 96 H CB 0.000 29.855 29.762 0.156 0.000 1.292 96 H HN 0.000 8.549 8.280 0.449 0.000 0.496