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 2asy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATLLQLHFA FNGPFGDAMA EQLKPLAESI NQEPGFLWKV WTESEKNHEA DATA SEQUENCE GGIYLFTDEK SALAYLEKHT ARLKNLGVEE VVAKVFDVNE PLSQINQAKL DATA SEQUENCE A 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 4.440 4.480 -0.067 0.000 0.227 1 M C 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 2 A N 0.399 123.197 122.820 -0.038 0.000 2.791 2 A HA -0.287 4.042 4.320 0.015 0.000 0.292 2 A C -0.715 176.849 177.584 -0.034 0.000 1.487 2 A CA 0.726 52.764 52.037 0.002 0.000 0.760 2 A CB -1.517 17.513 19.000 0.050 0.000 1.031 2 A HN -0.030 8.086 8.150 -0.057 0.000 0.503 3 T N -0.220 114.289 114.554 -0.074 0.000 2.884 3 T HA -0.093 4.185 4.350 -0.121 0.000 0.298 3 T C -0.595 173.992 174.700 -0.189 0.000 0.998 3 T CA 1.219 63.247 62.100 -0.119 0.000 1.124 3 T CB 1.011 69.818 68.868 -0.102 0.000 0.931 3 T HN -0.303 7.887 8.240 -0.069 0.008 0.531 4 L N 8.156 129.222 121.223 -0.263 0.000 2.265 4 L HA 0.321 4.614 4.340 -0.312 -0.140 0.288 4 L C -1.843 174.741 176.870 -0.476 0.000 1.058 4 L CA -0.496 54.135 54.840 -0.347 0.000 0.809 4 L CB 1.089 42.949 42.059 -0.331 0.000 1.179 4 L HN 0.407 8.478 8.230 -0.265 0.000 0.429 5 L N 6.000 126.965 121.223 -0.430 0.000 2.370 5 L HA 0.734 4.948 4.340 -0.369 -0.096 0.266 5 L C -2.083 174.629 176.870 -0.264 0.000 1.002 5 L CA -1.866 52.742 54.840 -0.387 0.000 0.818 5 L CB 4.394 46.183 42.059 -0.449 0.000 1.325 5 L HN 1.014 8.856 8.230 -0.456 0.114 0.418 6 Q N 2.028 121.771 119.800 -0.096 0.000 2.279 6 Q HA 0.172 4.540 4.340 0.047 0.000 0.256 6 Q C -1.601 174.405 176.000 0.010 0.000 0.937 6 Q CA 0.119 55.944 55.803 0.038 0.000 0.933 6 Q CB 1.335 30.168 28.738 0.157 0.000 1.189 6 Q HN 0.600 8.820 8.270 -0.082 0.000 0.417 7 L N 6.639 127.913 121.223 0.084 0.000 2.568 7 L HA 0.594 5.104 4.340 0.021 -0.157 0.262 7 L C -3.075 173.905 176.870 0.184 0.000 0.980 7 L CA -0.115 54.773 54.840 0.079 0.000 0.882 7 L CB 2.047 44.136 42.059 0.049 0.000 1.198 7 L HN 0.953 9.141 8.230 0.103 0.104 0.425 8 H N 0.723 119.784 119.070 -0.016 0.000 3.085 8 H HA 0.481 4.898 4.556 -0.232 0.000 0.356 8 H C -2.541 172.802 175.328 0.025 0.000 1.178 8 H CA -1.542 54.449 56.048 -0.095 0.000 1.214 8 H CB 2.276 31.971 29.762 -0.112 0.000 1.881 8 H HN 0.544 8.847 8.280 0.038 0.000 0.538 9 F N -1.536 118.360 119.950 -0.090 0.000 2.664 9 F HA 0.541 4.939 4.527 -0.214 0.000 0.329 9 F C -2.149 173.659 175.800 0.012 0.000 1.090 9 F CA -2.671 55.264 58.000 -0.108 0.000 0.978 9 F CB 2.420 41.370 39.000 -0.084 0.000 1.378 9 F HN 0.189 8.003 8.300 -0.810 0.000 0.495 10 A N -2.193 120.768 122.820 0.235 0.000 2.351 10 A HA -0.033 4.466 4.320 0.159 -0.084 0.257 10 A C -1.747 176.002 177.584 0.275 0.000 1.087 10 A CA -0.575 51.582 52.037 0.200 0.000 0.798 10 A CB 0.748 19.847 19.000 0.164 0.000 1.033 10 A HN 0.290 8.603 8.150 0.272 0.000 0.488 11 F N 1.099 121.104 119.950 0.092 0.000 2.378 11 F HA -0.080 4.499 4.527 0.086 0.000 0.319 11 F C 0.224 176.086 175.800 0.104 0.000 1.155 11 F CA 0.704 58.752 58.000 0.080 0.000 1.157 11 F CB 1.545 40.556 39.000 0.019 0.000 1.252 11 F HN 0.005 8.447 8.300 0.364 0.076 0.550 12 N N 0.568 118.957 118.700 -0.517 0.000 2.869 12 N HA -0.273 4.286 4.740 -0.452 -0.090 0.249 12 N C -1.429 173.962 175.510 -0.198 0.000 1.104 12 N CA 0.690 53.564 53.050 -0.293 0.000 0.760 12 N CB -0.614 37.872 38.487 -0.002 0.000 1.108 12 N HN 0.327 7.837 8.380 -1.450 0.000 0.555 13 G N -1.793 106.895 108.800 -0.187 0.000 2.688 13 G HA2 0.111 3.880 3.960 -0.129 0.000 0.214 13 G HA3 0.111 4.051 3.960 -0.033 0.000 0.214 13 G C -1.747 173.005 174.900 -0.248 0.000 1.211 13 G CA 0.418 45.438 45.100 -0.133 0.000 0.853 13 G HN 0.321 8.428 8.290 -0.227 0.048 0.591 14 P HA 0.379 4.553 4.420 -0.410 0.000 0.281 14 P C -0.499 176.545 177.300 -0.427 0.000 1.281 14 P CA -1.556 61.362 63.100 -0.302 0.000 0.811 14 P CB 1.465 33.118 31.700 -0.078 0.000 1.154 15 F N -2.373 117.483 119.950 -0.157 0.000 2.234 15 F HA -0.269 4.128 4.527 -0.217 0.000 0.299 15 F C 1.281 176.924 175.800 -0.261 0.000 1.087 15 F CA 2.552 60.444 58.000 -0.180 0.000 1.340 15 F CB -0.269 38.694 39.000 -0.061 0.000 1.031 15 F HN 0.016 8.127 8.300 -0.315 0.000 0.500 16 G N -2.417 106.393 108.800 0.015 0.000 3.514 16 G HA2 -0.242 3.738 3.960 0.033 0.000 0.197 16 G HA3 -0.242 3.890 3.960 0.287 0.000 0.197 16 G C 0.674 175.696 174.900 0.203 0.000 1.098 16 G CA -0.091 45.079 45.100 0.116 0.000 0.884 16 G HN -0.356 7.964 8.290 0.077 0.017 0.433 17 D N 3.164 123.677 120.400 0.189 0.000 2.265 17 D HA -0.263 4.464 4.640 0.145 0.000 0.208 17 D C 1.758 178.141 176.300 0.139 0.000 0.977 17 D CA 3.236 57.326 54.000 0.150 0.000 0.871 17 D CB -0.449 40.423 40.800 0.119 0.000 0.925 17 D HN 0.321 8.816 8.370 0.208 0.000 0.485 18 A N -1.465 121.443 122.820 0.147 0.000 2.084 18 A HA -0.189 4.201 4.320 0.117 0.000 0.221 18 A C 0.894 178.569 177.584 0.151 0.000 1.161 18 A CA 2.660 54.778 52.037 0.134 0.000 0.653 18 A CB -0.613 18.459 19.000 0.121 0.000 0.802 18 A HN 0.204 8.412 8.150 0.158 0.036 0.457 19 M N -4.317 115.383 119.600 0.167 0.000 2.544 19 M HA -0.141 4.437 4.480 0.165 0.000 0.251 19 M C 2.494 178.876 176.300 0.137 0.000 1.189 19 M CA 1.040 56.437 55.300 0.162 0.000 1.218 19 M CB -0.107 32.593 32.600 0.166 0.000 1.259 19 M HN -0.184 8.057 8.290 0.174 0.153 0.495 20 A N -1.458 121.445 122.820 0.139 0.000 1.986 20 A HA -0.322 4.068 4.320 0.116 0.000 0.220 20 A C 0.987 178.629 177.584 0.096 0.000 1.171 20 A CA 2.922 55.029 52.037 0.117 0.000 0.640 20 A CB -0.298 18.772 19.000 0.117 0.000 0.811 20 A HN -0.455 7.895 8.150 0.161 -0.103 0.451 21 E N -5.103 115.153 120.200 0.093 0.000 2.940 21 E HA -0.006 4.385 4.350 0.067 0.000 0.203 21 E C 2.305 178.949 176.600 0.072 0.000 0.995 21 E CA 0.374 56.819 56.400 0.074 0.000 1.396 21 E CB 1.582 31.320 29.700 0.062 0.000 1.310 21 E HN -0.317 7.972 8.360 0.104 0.134 0.613 22 Q N -0.433 119.415 119.800 0.080 0.000 2.488 22 Q HA -0.175 4.202 4.340 0.061 0.000 0.211 22 Q C 2.331 178.378 176.000 0.079 0.000 0.967 22 Q CA 2.035 57.883 55.803 0.074 0.000 0.926 22 Q CB 0.048 28.834 28.738 0.081 0.000 0.992 22 Q HN 0.293 8.617 8.270 0.089 0.000 0.506 23 L N 0.016 121.294 121.223 0.092 0.000 2.127 23 L HA -0.146 4.253 4.340 0.100 0.000 0.203 23 L C 1.299 178.216 176.870 0.078 0.000 1.080 23 L CA 1.807 56.705 54.840 0.098 0.000 0.768 23 L CB -0.126 42.004 42.059 0.118 0.000 0.924 23 L HN -0.632 7.585 8.230 0.097 0.071 0.444 24 K N -0.266 120.178 120.400 0.072 0.000 2.001 24 K HA -0.223 4.136 4.320 0.065 0.000 0.214 24 K C -0.729 175.897 176.600 0.043 0.000 1.050 24 K CA 4.777 61.100 56.287 0.059 0.000 0.934 24 K CB -1.544 30.989 32.500 0.055 0.000 0.718 24 K HN -0.495 7.802 8.250 0.077 0.000 0.443 25 P HA 0.120 4.553 4.420 0.021 0.000 0.238 25 P C -0.314 177.001 177.300 0.025 0.000 1.183 25 P CA 0.889 64.005 63.100 0.027 0.000 0.813 25 P CB 0.427 32.142 31.700 0.024 0.000 0.944 26 L N -4.434 116.810 121.223 0.034 0.000 2.664 26 L HA 0.384 4.737 4.340 0.021 0.000 0.233 26 L C 1.253 178.143 176.870 0.032 0.000 1.113 26 L CA -0.576 54.282 54.840 0.030 0.000 0.896 26 L CB -0.152 41.928 42.059 0.035 0.000 1.163 26 L HN -0.778 7.477 8.230 0.043 0.000 0.497 27 A N 1.790 124.636 122.820 0.044 0.000 1.915 27 A HA -0.498 3.865 4.320 0.070 0.000 0.220 27 A C 1.382 178.986 177.584 0.033 0.000 1.198 27 A CA 4.122 56.191 52.037 0.055 0.000 0.647 27 A CB -0.753 18.287 19.000 0.068 0.000 0.825 27 A HN 0.011 8.188 8.150 0.046 0.000 0.456 28 E N -3.909 116.301 120.200 0.017 0.000 2.338 28 E HA -0.267 4.090 4.350 0.012 0.000 0.197 28 E C 2.112 178.711 176.600 -0.001 0.000 1.007 28 E CA 2.161 58.564 56.400 0.004 0.000 0.849 28 E CB -0.695 28.995 29.700 -0.017 0.000 0.774 28 E HN 0.442 8.811 8.360 0.015 0.000 0.506 29 S N 0.640 116.340 115.700 0.001 0.000 2.510 29 S HA 0.010 4.475 4.470 -0.009 0.000 0.230 29 S C 1.184 175.778 174.600 -0.010 0.000 1.066 29 S CA 3.065 61.263 58.200 -0.004 0.000 0.941 29 S CB 0.920 64.121 63.200 0.001 0.000 0.829 29 S HN 0.075 8.201 8.310 0.008 0.189 0.530 30 I N -0.994 119.577 120.570 0.001 0.000 2.133 30 I HA -0.389 3.776 4.170 -0.009 0.000 0.238 30 I C 1.289 177.391 176.117 -0.024 0.000 1.074 30 I CA 3.180 64.478 61.300 -0.002 0.000 1.342 30 I CB -0.307 37.705 38.000 0.020 0.000 1.053 30 I HN 0.480 8.577 8.210 0.012 0.120 0.404 31 N N -2.867 115.818 118.700 -0.025 0.000 2.395 31 N HA -0.144 4.542 4.740 -0.090 0.000 0.175 31 N C -0.035 175.400 175.510 -0.124 0.000 1.029 31 N CA 0.510 53.507 53.050 -0.088 0.000 0.897 31 N CB 1.047 39.463 38.487 -0.117 0.000 0.991 31 N HN -0.702 7.679 8.380 0.002 0.000 0.441 32 Q N -6.302 113.459 119.800 -0.065 0.000 2.481 32 Q HA -0.455 4.029 4.340 -0.015 -0.153 0.272 32 Q C -1.794 174.200 176.000 -0.010 0.000 1.157 32 Q CA 1.234 57.011 55.803 -0.045 0.000 0.935 32 Q CB -2.581 26.123 28.738 -0.056 0.000 1.338 32 Q HN -0.455 7.750 8.270 -0.035 0.043 0.494 33 E N -2.649 117.568 120.200 0.029 0.000 2.171 33 E HA 0.367 4.934 4.350 0.363 0.000 0.271 33 E C -1.312 175.396 176.600 0.181 0.000 0.916 33 E CA -3.628 52.911 56.400 0.231 0.000 0.774 33 E CB 0.424 30.328 29.700 0.338 0.000 1.128 33 E HN -0.874 7.432 8.360 -0.019 0.043 0.403 34 P HA -0.064 4.315 4.420 -0.068 0.000 0.212 34 P C 1.029 178.293 177.300 -0.059 0.000 1.179 34 P CA 1.727 64.793 63.100 -0.057 0.000 0.898 34 P CB 0.680 32.242 31.700 -0.230 0.000 0.775 35 G N -3.847 104.829 108.800 -0.205 0.000 2.611 35 G HA2 -0.340 3.238 3.960 -0.636 0.000 0.208 35 G HA3 -0.340 3.694 3.960 0.123 0.000 0.208 35 G C 0.323 175.175 174.900 -0.079 0.000 1.201 35 G CA 0.672 45.651 45.100 -0.203 0.000 0.739 35 G HN -0.204 7.885 8.290 -0.336 0.000 0.528 36 F N -3.256 116.588 119.950 -0.176 0.000 2.544 36 F HA -0.416 4.071 4.527 -0.067 0.000 0.702 36 F C -0.368 175.432 175.800 -0.000 0.000 0.487 36 F CA 2.929 60.864 58.000 -0.107 0.000 0.774 36 F CB -1.265 37.633 39.000 -0.170 0.000 1.639 36 F HN -0.290 7.830 8.300 -0.172 0.077 0.268 37 L N -3.569 117.776 121.223 0.203 0.000 2.062 37 L HA -0.048 4.454 4.340 0.269 0.000 0.202 37 L C 0.451 177.582 176.870 0.435 0.000 1.079 37 L CA 1.712 56.713 54.840 0.268 0.000 0.755 37 L CB 0.371 42.557 42.059 0.213 0.000 0.913 37 L HN -0.418 7.818 8.230 0.134 0.074 0.445 38 W N -7.336 114.101 121.300 0.228 0.000 2.940 38 W HA 0.288 5.038 4.660 0.151 0.000 0.394 38 W C -2.945 173.707 176.519 0.222 0.000 1.155 38 W CA -1.335 56.144 57.345 0.223 0.000 1.165 38 W CB 1.080 30.694 29.460 0.256 0.000 1.492 38 W HN -0.684 7.550 8.180 0.090 0.000 0.593 39 K N -1.603 119.025 120.400 0.379 0.000 2.331 39 K HA 0.234 4.199 4.320 -0.591 0.000 0.238 39 K C -1.444 174.981 176.600 -0.292 0.000 1.058 39 K CA -2.138 54.051 56.287 -0.164 0.000 0.871 39 K CB 2.979 35.484 32.500 0.009 0.000 1.292 39 K HN -0.156 8.486 8.250 0.652 0.000 0.470 40 V N 0.697 120.201 119.914 -0.683 0.000 2.385 40 V HA 0.037 3.856 4.120 -0.501 0.000 0.269 40 V C -0.065 175.970 176.094 -0.099 0.000 1.043 40 V CA -0.998 61.023 62.300 -0.464 0.000 0.906 40 V CB 0.505 32.096 31.823 -0.387 0.000 0.995 40 V HN 0.252 7.994 8.190 -0.746 0.000 0.467 41 W N 8.413 129.756 121.300 0.071 0.000 2.102 41 W HA 0.380 5.064 4.660 0.041 0.000 0.357 41 W C -1.575 174.976 176.519 0.053 0.000 0.717 41 W CA -2.516 54.866 57.345 0.061 0.000 2.518 41 W CB -1.439 28.062 29.460 0.069 0.000 2.010 41 W HN 0.034 7.668 8.180 -0.909 0.000 0.672 42 T N 2.269 116.836 114.554 0.022 0.000 2.876 42 T HA 0.241 4.630 4.350 0.065 0.000 0.289 42 T C -1.574 173.126 174.700 -0.001 0.000 1.014 42 T CA -0.387 61.706 62.100 -0.012 0.000 0.986 42 T CB 3.077 71.864 68.868 -0.135 0.000 1.021 42 T HN -0.855 7.312 8.240 -0.017 0.062 0.458 43 E N 3.228 123.428 120.200 -0.000 0.000 2.397 43 E HA 0.062 4.402 4.350 -0.017 0.000 0.293 43 E C -2.142 174.401 176.600 -0.095 0.000 0.930 43 E CA -0.063 56.327 56.400 -0.018 0.000 0.793 43 E CB 2.373 32.099 29.700 0.045 0.000 1.259 43 E HN 0.219 8.583 8.360 0.008 0.000 0.406 44 S N 7.250 122.834 115.700 -0.192 0.000 2.571 44 S HA 0.406 4.749 4.470 -0.212 0.000 0.238 44 S C 0.024 174.339 174.600 -0.474 0.000 1.153 44 S CA -0.435 57.619 58.200 -0.243 0.000 1.141 44 S CB 1.506 64.629 63.200 -0.129 0.000 1.133 44 S HN 0.328 8.526 8.310 -0.187 0.000 0.464 45 E N 8.613 128.408 120.200 -0.675 0.000 2.106 45 E HA -0.356 3.086 4.350 -1.514 0.000 0.192 45 E C 0.404 176.629 176.600 -0.625 0.000 0.984 45 E CA 2.764 58.591 56.400 -0.955 0.000 0.806 45 E CB -0.472 28.756 29.700 -0.787 0.000 0.750 45 E HN 0.564 8.614 8.360 -0.518 0.000 0.458 46 K N -3.477 116.724 120.400 -0.332 0.000 2.209 46 K HA -0.231 4.006 4.320 -0.139 0.000 0.204 46 K C 0.546 177.148 176.600 0.002 0.000 1.048 46 K CA 1.969 58.170 56.287 -0.144 0.000 0.940 46 K CB -0.851 31.603 32.500 -0.075 0.000 0.729 46 K HN 0.002 8.064 8.250 -0.294 0.011 0.451 47 N N -2.524 116.153 118.700 -0.037 0.000 2.356 47 N HA -0.126 4.677 4.740 0.105 0.000 0.178 47 N C -0.907 174.719 175.510 0.193 0.000 1.075 47 N CA -0.002 53.090 53.050 0.070 0.000 0.889 47 N CB 0.661 39.151 38.487 0.006 0.000 0.999 47 N HN -0.300 7.849 8.380 -0.146 0.143 0.464 48 H N -6.518 112.520 119.070 -0.053 0.000 2.880 48 H HA -0.425 4.202 4.556 0.039 -0.048 0.304 48 H C -1.791 173.608 175.328 0.119 0.000 1.259 48 H CA 1.345 57.423 56.048 0.050 0.000 1.153 48 H CB -2.326 27.488 29.762 0.087 0.000 1.395 48 H HN -0.617 7.363 8.280 -0.203 0.178 0.420 49 E N -1.239 119.033 120.200 0.119 0.000 2.366 49 E HA 0.508 5.109 4.350 0.150 -0.161 0.278 49 E C -3.247 173.362 176.600 0.015 0.000 0.923 49 E CA -0.910 55.551 56.400 0.102 0.000 0.761 49 E CB 4.785 34.542 29.700 0.095 0.000 1.231 49 E HN -0.244 8.101 8.360 -0.025 0.000 0.443 50 A N 3.413 126.172 122.820 -0.102 0.000 2.446 50 A HA 0.599 4.851 4.320 -0.113 0.000 0.282 50 A C -2.054 175.227 177.584 -0.506 0.000 1.102 50 A CA -0.826 51.080 52.037 -0.220 0.000 0.737 50 A CB 2.022 20.981 19.000 -0.068 0.000 1.212 50 A HN 1.001 8.938 8.150 -0.176 0.108 0.434 51 G N 1.626 110.274 108.800 -0.254 0.000 2.347 51 G HA2 0.064 3.920 3.960 -0.173 0.000 0.321 51 G HA3 0.064 3.971 3.960 -0.226 -0.083 0.321 51 G C -2.193 172.652 174.900 -0.091 0.000 1.412 51 G CA -0.054 44.933 45.100 -0.188 0.000 0.990 51 G HN -0.123 8.072 8.290 -0.159 0.000 0.637 52 G N -2.822 105.939 108.800 -0.065 0.000 3.111 52 G HA2 0.681 4.529 3.960 -0.187 0.000 0.158 52 G HA3 0.681 4.516 3.960 -0.209 0.000 0.158 52 G C -2.584 172.290 174.900 -0.044 0.000 1.161 52 G CA -0.230 44.792 45.100 -0.129 0.000 1.025 52 G HN -0.095 8.195 8.290 -0.000 0.000 0.619 53 I N 0.008 120.549 120.570 -0.048 0.000 2.569 53 I HA 0.925 5.253 4.170 -0.009 -0.164 0.290 53 I C -1.005 175.114 176.117 0.003 0.000 1.088 53 I CA -2.491 58.810 61.300 0.003 0.000 1.047 53 I CB 2.370 40.405 38.000 0.058 0.000 1.237 53 I HN 0.221 8.345 8.210 -0.144 0.000 0.421 54 Y N 1.106 121.188 120.300 -0.362 0.000 2.705 54 Y HA 0.407 4.106 4.550 -1.419 0.000 0.332 54 Y C -2.794 172.598 175.900 -0.848 0.000 1.221 54 Y CA -2.528 54.997 58.100 -0.958 0.000 1.059 54 Y CB 1.666 39.619 38.460 -0.845 0.000 1.298 54 Y HN 0.920 8.998 8.280 -0.337 0.000 0.459 55 L N 0.379 120.847 121.223 -1.258 0.000 2.290 55 L HA 0.742 5.108 4.340 -0.439 -0.289 0.284 55 L C -0.767 175.919 176.870 -0.308 0.000 1.078 55 L CA 0.197 54.652 54.840 -0.642 0.000 0.815 55 L CB 0.334 42.128 42.059 -0.440 0.000 1.162 55 L HN 0.387 7.068 8.230 -2.582 0.000 0.435 56 F N 4.998 124.721 119.950 -0.377 0.000 2.507 56 F HA 0.613 5.246 4.527 -0.112 -0.173 0.327 56 F C 0.774 176.478 175.800 -0.160 0.000 1.068 56 F CA -1.866 55.991 58.000 -0.238 0.000 0.965 56 F CB 4.723 43.533 39.000 -0.316 0.000 1.192 56 F HN 1.069 9.171 8.300 -0.137 0.115 0.476 57 T N 2.287 116.620 114.554 -0.368 0.000 2.792 57 T HA -0.422 3.732 4.350 -0.328 0.000 0.268 57 T C -1.597 172.961 174.700 -0.238 0.000 1.059 57 T CA 3.557 65.419 62.100 -0.397 0.000 1.136 57 T CB 0.026 68.423 68.868 -0.786 0.000 0.846 57 T HN 0.252 8.000 8.240 -0.821 0.000 0.489 58 D N -7.577 112.790 120.400 -0.056 0.000 2.890 58 D HA 0.153 4.750 4.640 -0.071 0.000 0.306 58 D C -0.619 175.684 176.300 0.004 0.000 1.280 58 D CA -0.864 53.106 54.000 -0.050 0.000 0.742 58 D CB 1.612 42.350 40.800 -0.104 0.000 1.266 58 D HN -0.835 7.559 8.370 0.126 0.051 0.433 59 E N -1.100 119.066 120.200 -0.056 0.000 2.102 59 E HA -0.172 4.110 4.350 -0.115 0.000 0.190 59 E C 1.569 178.124 176.600 -0.076 0.000 0.971 59 E CA 3.035 59.385 56.400 -0.084 0.000 0.821 59 E CB 0.331 29.980 29.700 -0.084 0.000 0.777 59 E HN 0.503 8.824 8.360 -0.065 0.000 0.460 60 K N -0.726 119.640 120.400 -0.057 0.000 2.057 60 K HA -0.286 4.012 4.320 -0.038 0.000 0.207 60 K C 2.600 179.178 176.600 -0.037 0.000 1.049 60 K CA 2.795 59.057 56.287 -0.043 0.000 0.931 60 K CB -0.535 31.942 32.500 -0.038 0.000 0.714 60 K HN -0.154 8.062 8.250 -0.057 0.000 0.440 61 S N -0.660 115.007 115.700 -0.056 0.000 2.414 61 S HA -0.180 4.264 4.470 -0.042 0.000 0.227 61 S C 1.457 175.990 174.600 -0.111 0.000 1.022 61 S CA 1.910 60.047 58.200 -0.106 0.000 0.958 61 S CB -0.419 62.635 63.200 -0.244 0.000 0.797 61 S HN 0.332 9.050 8.310 -0.054 -0.441 0.493 62 A N 2.071 124.781 122.820 -0.184 0.000 1.865 62 A HA -0.383 3.196 4.320 -1.235 0.000 0.217 62 A C 1.892 179.309 177.584 -0.279 0.000 1.191 62 A CA 3.243 54.955 52.037 -0.543 0.000 0.623 62 A CB -0.701 18.012 19.000 -0.478 0.000 0.826 62 A HN -0.163 7.814 8.150 -0.086 0.122 0.444 63 L N -7.198 113.945 121.223 -0.134 0.000 2.291 63 L HA -0.146 4.142 4.340 -0.087 0.000 0.214 63 L C 1.589 178.463 176.870 0.007 0.000 1.120 63 L CA 2.438 57.239 54.840 -0.065 0.000 0.799 63 L CB -0.457 41.575 42.059 -0.045 0.000 0.925 63 L HN -0.682 7.476 8.230 -0.119 0.000 0.446 64 A N -1.149 121.712 122.820 0.069 0.000 1.970 64 A HA -0.112 4.256 4.320 0.080 0.000 0.216 64 A C 2.047 179.762 177.584 0.218 0.000 1.170 64 A CA 2.321 54.447 52.037 0.148 0.000 0.645 64 A CB -0.414 18.712 19.000 0.211 0.000 0.816 64 A HN -0.747 7.317 8.150 0.049 0.115 0.447 65 Y N -2.482 117.801 120.300 -0.029 0.000 2.546 65 Y HA -0.150 4.417 4.550 0.028 0.000 0.287 65 Y C 1.611 177.545 175.900 0.055 0.000 1.158 65 Y CA 0.723 58.827 58.100 0.006 0.000 1.307 65 Y CB -0.726 37.776 38.460 0.070 0.000 1.036 65 Y HN 0.071 8.412 8.280 0.303 0.121 0.532 66 L N -1.848 119.456 121.223 0.136 0.000 2.141 66 L HA -0.105 4.401 4.340 0.277 0.000 0.209 66 L C 1.453 178.376 176.870 0.088 0.000 1.094 66 L CA 3.216 58.132 54.840 0.127 0.000 0.763 66 L CB -1.043 41.023 42.059 0.012 0.000 0.908 66 L HN -0.505 7.619 8.230 0.079 0.153 0.437 67 E N -0.555 119.663 120.200 0.030 0.000 2.347 67 E HA -0.349 3.989 4.350 -0.020 0.000 0.196 67 E C 1.972 178.539 176.600 -0.055 0.000 1.008 67 E CA 2.600 58.990 56.400 -0.017 0.000 0.852 67 E CB -0.448 29.237 29.700 -0.026 0.000 0.783 67 E HN -0.433 7.936 8.360 0.037 0.013 0.505 68 K N -0.038 120.308 120.400 -0.091 0.000 2.001 68 K HA -0.278 3.914 4.320 -0.212 0.000 0.208 68 K C 2.565 179.091 176.600 -0.123 0.000 1.048 68 K CA 2.634 58.801 56.287 -0.200 0.000 0.932 68 K CB -0.548 31.715 32.500 -0.395 0.000 0.715 68 K HN -0.466 7.572 8.250 -0.049 0.182 0.437 69 H N -1.730 117.293 119.070 -0.078 0.000 2.326 69 H HA -0.124 4.375 4.556 -0.095 0.000 0.301 69 H C 3.114 178.325 175.328 -0.195 0.000 1.081 69 H CA 3.669 59.650 56.048 -0.111 0.000 1.334 69 H CB 0.058 29.771 29.762 -0.081 0.000 1.385 69 H HN -0.449 7.892 8.280 0.102 0.000 0.504 70 T N 2.603 117.148 114.554 -0.014 0.000 2.759 70 T HA -0.427 3.824 4.350 -0.165 0.000 0.269 70 T C 1.179 175.820 174.700 -0.098 0.000 1.042 70 T CA 4.411 66.455 62.100 -0.094 0.000 1.140 70 T CB -0.028 68.803 68.868 -0.062 0.000 0.864 70 T HN 0.437 8.604 8.240 0.062 0.110 0.455 71 A N -0.408 122.363 122.820 -0.082 0.000 2.076 71 A HA -0.208 4.069 4.320 -0.072 0.000 0.220 71 A C 1.316 178.847 177.584 -0.089 0.000 1.160 71 A CA 2.493 54.482 52.037 -0.081 0.000 0.653 71 A CB -0.576 18.375 19.000 -0.081 0.000 0.801 71 A HN 0.017 8.002 8.150 -0.073 0.121 0.455 72 R N -3.138 117.298 120.500 -0.106 0.000 2.064 72 R HA -0.004 4.280 4.340 -0.093 0.000 0.221 72 R C 1.851 178.068 176.300 -0.138 0.000 1.136 72 R CA 1.954 57.986 56.100 -0.113 0.000 0.980 72 R CB 0.249 30.480 30.300 -0.115 0.000 0.876 72 R HN -0.522 7.516 8.270 -0.111 0.165 0.437 73 L N -2.554 118.557 121.223 -0.188 0.000 2.313 73 L HA 0.119 4.406 4.340 -0.191 -0.061 0.214 73 L C 1.817 178.601 176.870 -0.142 0.000 1.119 73 L CA 2.869 57.584 54.840 -0.207 0.000 0.809 73 L CB -0.745 41.107 42.059 -0.345 0.000 0.933 73 L HN -0.677 7.430 8.230 -0.206 0.000 0.449 74 K N -2.939 117.390 120.400 -0.118 0.000 2.211 74 K HA -0.264 4.008 4.320 -0.079 0.000 0.203 74 K C 0.862 177.418 176.600 -0.073 0.000 1.050 74 K CA 2.201 58.438 56.287 -0.084 0.000 0.945 74 K CB -0.518 31.941 32.500 -0.069 0.000 0.732 74 K HN 0.475 8.539 8.250 -0.124 0.112 0.451 75 N N -0.889 117.764 118.700 -0.079 0.000 2.182 75 N HA -0.083 4.623 4.740 -0.057 0.000 0.186 75 N C 0.927 176.393 175.510 -0.073 0.000 1.036 75 N CA 2.331 55.340 53.050 -0.068 0.000 0.850 75 N CB 0.570 39.018 38.487 -0.065 0.000 1.010 75 N HN -0.731 7.464 8.380 -0.091 0.131 0.432 76 L N -6.638 114.529 121.223 -0.094 0.000 2.749 76 L HA 0.519 4.806 4.340 -0.088 0.000 0.242 76 L C 0.672 177.462 176.870 -0.133 0.000 1.103 76 L CA -0.038 54.739 54.840 -0.106 0.000 0.906 76 L CB 1.143 43.134 42.059 -0.114 0.000 1.228 76 L HN -0.274 7.893 8.230 -0.104 0.000 0.517 77 G N -0.183 108.535 108.800 -0.136 0.000 2.964 77 G HA2 -0.063 3.944 3.960 -0.179 0.000 0.191 77 G HA3 -0.063 3.796 3.960 -0.165 0.002 0.191 77 G C -0.924 173.915 174.900 -0.100 0.000 1.978 77 G CA 0.720 45.731 45.100 -0.147 0.000 0.861 77 G HN -0.411 7.682 8.290 -0.128 0.120 0.584 78 V N -1.082 118.786 119.914 -0.077 0.000 4.791 78 V HA 0.241 4.341 4.120 -0.033 0.000 0.158 78 V C 0.160 176.237 176.094 -0.029 0.000 1.013 78 V CA 0.535 62.817 62.300 -0.031 0.000 1.393 78 V CB 1.028 32.865 31.823 0.022 0.000 2.056 78 V HN -0.521 7.607 8.190 -0.102 0.000 0.477 79 E N -2.500 117.688 120.200 -0.020 0.000 2.872 79 E HA 0.160 4.493 4.350 -0.028 0.000 0.221 79 E C -0.997 175.578 176.600 -0.042 0.000 1.119 79 E CA 0.353 56.739 56.400 -0.024 0.000 1.048 79 E CB 1.258 30.954 29.700 -0.007 0.000 2.574 79 E HN -0.224 8.134 8.360 -0.003 0.000 0.568 80 E N -2.420 117.758 120.200 -0.036 0.000 2.372 80 E HA 0.176 4.480 4.350 -0.076 0.000 0.279 80 E C -1.701 174.876 176.600 -0.039 0.000 0.946 80 E CA -0.964 55.405 56.400 -0.053 0.000 0.769 80 E CB 3.505 33.179 29.700 -0.043 0.000 1.230 80 E HN -0.365 7.985 8.360 -0.017 0.000 0.442 81 V N 2.865 122.747 119.914 -0.054 0.000 2.614 81 V HA -0.111 4.141 4.120 0.083 -0.082 0.291 81 V C -0.717 175.334 176.094 -0.071 0.000 1.049 81 V CA -0.573 61.725 62.300 -0.004 0.000 1.038 81 V CB 1.172 33.001 31.823 0.010 0.000 0.980 81 V HN 0.552 8.690 8.190 -0.086 0.000 0.481 82 V N 9.564 129.377 119.914 -0.168 0.000 2.368 82 V HA 0.081 4.140 4.120 -0.103 0.000 0.266 82 V C -1.888 174.159 176.094 -0.077 0.000 1.045 82 V CA -0.197 61.995 62.300 -0.178 0.000 0.899 82 V CB -0.211 31.388 31.823 -0.373 0.000 1.006 82 V HN 0.968 8.899 8.190 -0.247 0.110 0.470 83 A N 8.021 130.815 122.820 -0.043 0.000 2.375 83 A HA 0.906 5.419 4.320 -0.019 -0.204 0.295 83 A C -1.349 176.212 177.584 -0.040 0.000 1.066 83 A CA -1.302 50.707 52.037 -0.048 0.000 0.722 83 A CB 2.839 21.777 19.000 -0.103 0.000 1.206 83 A HN 0.263 8.386 8.150 -0.045 0.000 0.435 84 K N 1.063 121.454 120.400 -0.016 0.000 2.512 84 K HA 0.424 4.725 4.320 -0.033 0.000 0.263 84 K C -2.243 174.345 176.600 -0.021 0.000 0.966 84 K CA -1.492 54.794 56.287 -0.002 0.000 0.851 84 K CB 4.196 36.730 32.500 0.057 0.000 1.395 84 K HN -0.308 7.946 8.250 0.008 0.000 0.440 85 V N 1.988 121.875 119.914 -0.045 0.000 2.384 85 V HA 0.281 4.262 4.120 -0.231 0.000 0.287 85 V C 0.019 176.095 176.094 -0.030 0.000 1.020 85 V CA -0.926 61.297 62.300 -0.129 0.000 0.850 85 V CB 0.126 31.853 31.823 -0.159 0.000 0.987 85 V HN 0.307 8.478 8.190 -0.031 0.000 0.436 86 F N 7.150 127.074 119.950 -0.043 0.000 2.452 86 F HA 0.480 4.991 4.527 -0.025 0.000 0.353 86 F C -1.364 174.424 175.800 -0.020 0.000 1.089 86 F CA -1.604 56.379 58.000 -0.027 0.000 1.080 86 F CB 1.244 40.232 39.000 -0.021 0.000 1.399 86 F HN 0.429 8.394 8.300 -0.557 0.000 0.492 87 D N -1.767 118.800 120.400 0.279 0.000 2.493 87 D HA 0.096 4.759 4.640 0.038 0.000 0.239 87 D C -0.828 175.607 176.300 0.225 0.000 1.049 87 D CA -0.996 53.089 54.000 0.142 0.000 1.008 87 D CB 3.017 43.864 40.800 0.079 0.000 1.398 87 D HN -0.081 8.518 8.370 0.381 0.000 0.513 88 V N 1.727 121.722 119.914 0.135 0.000 2.385 88 V HA 0.004 4.234 4.120 0.184 0.000 0.269 88 V C -0.525 175.619 176.094 0.084 0.000 1.043 88 V CA -0.353 62.025 62.300 0.130 0.000 0.906 88 V CB 0.282 32.161 31.823 0.094 0.000 0.995 88 V HN 0.209 8.449 8.190 0.082 0.000 0.467 89 N N 7.956 126.700 118.700 0.074 0.000 2.678 89 N HA 0.121 4.886 4.740 0.041 0.000 0.231 89 N C 0.458 175.989 175.510 0.036 0.000 1.038 89 N CA -0.867 52.210 53.050 0.045 0.000 0.932 89 N CB 0.374 38.880 38.487 0.032 0.000 1.176 89 N HN 0.487 8.918 8.380 0.085 0.000 0.511 90 E N 5.417 125.637 120.200 0.034 0.000 2.153 90 E HA -0.139 4.232 4.350 0.035 0.000 0.194 90 E C -0.250 176.363 176.600 0.022 0.000 0.988 90 E CA 3.883 60.301 56.400 0.030 0.000 0.811 90 E CB -1.419 28.298 29.700 0.028 0.000 0.746 90 E HN 0.261 8.642 8.360 0.034 0.000 0.466 91 P HA -0.122 4.305 4.420 0.012 0.000 0.218 91 P C 0.189 177.495 177.300 0.011 0.000 1.146 91 P CA 2.153 65.260 63.100 0.013 0.000 0.813 91 P CB -0.413 31.293 31.700 0.010 0.000 0.778 92 L N -3.999 117.231 121.223 0.011 0.000 2.592 92 L HA 0.185 4.529 4.340 0.006 0.000 0.227 92 L C 1.590 178.467 176.870 0.011 0.000 1.127 92 L CA -0.435 54.410 54.840 0.008 0.000 0.884 92 L CB -1.702 40.358 42.059 0.002 0.000 1.065 92 L HN -0.668 7.531 8.230 0.014 0.040 0.457 93 S N 0.393 116.103 115.700 0.017 0.000 2.555 93 S HA -0.199 4.284 4.470 0.021 0.000 0.230 93 S C 1.817 176.427 174.600 0.016 0.000 0.978 93 S CA 2.059 60.271 58.200 0.020 0.000 0.934 93 S CB -0.590 62.626 63.200 0.026 0.000 0.766 93 S HN 0.126 8.251 8.310 0.018 0.195 0.533 94 Q N 3.045 122.852 119.800 0.013 0.000 2.124 94 Q HA -0.225 4.122 4.340 0.011 0.000 0.202 94 Q C 1.779 177.785 176.000 0.009 0.000 0.977 94 Q CA 2.553 58.362 55.803 0.010 0.000 0.850 94 Q CB -0.038 28.705 28.738 0.008 0.000 0.901 94 Q HN -0.406 7.807 8.270 0.012 0.064 0.429 95 I N -3.935 116.640 120.570 0.008 0.000 3.812 95 I HA -0.097 4.076 4.170 0.005 0.000 0.320 95 I C 0.051 176.173 176.117 0.007 0.000 1.276 95 I CA -0.339 60.965 61.300 0.005 0.000 1.164 95 I CB -0.621 37.380 38.000 0.002 0.000 1.009 95 I HN -0.566 7.511 8.210 0.008 0.138 0.431 96 N N -0.116 118.591 118.700 0.011 0.000 2.356 96 N HA 0.043 4.791 4.740 0.014 0.000 0.178 96 N C 0.112 175.632 175.510 0.017 0.000 1.075 96 N CA 1.208 54.267 53.050 0.015 0.000 0.889 96 N CB 1.210 39.710 38.487 0.022 0.000 0.999 96 N HN -0.480 7.673 8.380 0.012 0.235 0.464 97 Q N -0.605 119.204 119.800 0.014 0.000 2.265 97 Q HA -0.004 4.345 4.340 0.017 0.000 0.217 97 Q C -0.400 175.607 176.000 0.011 0.000 0.916 97 Q CA 0.669 56.480 55.803 0.014 0.000 0.948 97 Q CB -1.048 27.698 28.738 0.013 0.000 1.020 97 Q HN -0.465 7.763 8.270 0.013 0.050 0.462 98 A N 0.363 123.189 122.820 0.011 0.000 1.909 98 A HA 0.036 4.360 4.320 0.008 0.000 0.210 98 A C 0.980 178.570 177.584 0.010 0.000 1.273 98 A CA 1.681 53.723 52.037 0.009 0.000 0.654 98 A CB 0.321 19.325 19.000 0.007 0.000 0.945 98 A HN -0.567 7.480 8.150 0.012 0.111 0.471 99 K N -1.308 119.099 120.400 0.012 0.000 2.308 99 K HA 0.041 4.368 4.320 0.011 0.000 0.197 99 K C 1.220 177.830 176.600 0.017 0.000 1.049 99 K CA 0.800 57.095 56.287 0.013 0.000 0.991 99 K CB 0.585 33.093 32.500 0.014 0.000 0.836 99 K HN -0.085 8.172 8.250 0.013 0.000 0.500 100 L N -0.805 120.431 121.223 0.020 0.000 2.688 100 L HA 0.082 4.437 4.340 0.025 0.000 0.234 100 L C -0.630 176.253 176.870 0.021 0.000 1.192 100 L CA -0.427 54.428 54.840 0.025 0.000 0.984 100 L CB -0.503 41.576 42.059 0.034 0.000 1.232 100 L HN -0.468 7.774 8.230 0.020 0.000 0.465 101 A N 0.000 122.830 122.820 0.016 0.000 2.254 101 A HA 0.000 4.329 4.320 0.015 0.000 0.244 101 A CA 0.000 52.045 52.037 0.014 0.000 0.836 101 A CB 0.000 19.007 19.000 0.012 0.000 0.831 101 A HN 0.000 8.047 8.150 0.015 0.112 0.486