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 2aym_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQTEQPPNQI LFLTNLPEET NEMMLSMLFN QFPGFKEVRL VPNRHDIAFV DATA SEQUENCE EFTTELQSNA AKEALQGFKI TPTHAMKITF AKK 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 A HA 0.000 4.387 4.320 0.111 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 Q N 0.042 119.939 119.800 0.163 0.000 2.474 2 Q HA -0.057 4.459 4.340 0.293 0.000 0.256 2 Q C -0.388 175.663 176.000 0.085 0.000 1.048 2 Q CA 0.689 56.612 55.803 0.200 0.000 0.922 2 Q CB 0.577 29.435 28.738 0.199 0.000 1.288 2 Q HN 0.148 8.518 8.270 0.166 0.000 0.484 3 T N -1.603 113.004 114.554 0.088 0.000 2.838 3 T HA 0.276 4.661 4.350 0.058 0.000 0.292 3 T C -1.494 173.266 174.700 0.100 0.000 1.113 3 T CA -1.630 60.512 62.100 0.070 0.000 1.008 3 T CB 2.150 71.045 68.868 0.044 0.000 1.259 3 T HN 0.102 8.424 8.240 0.136 0.000 0.520 4 E N -0.687 119.575 120.200 0.103 0.000 2.392 4 E HA 0.190 4.663 4.350 0.205 0.000 0.269 4 E C -1.461 175.230 176.600 0.152 0.000 0.924 4 E CA -1.534 54.958 56.400 0.153 0.000 0.784 4 E CB 2.909 32.683 29.700 0.123 0.000 1.292 4 E HN 0.100 8.509 8.360 0.082 0.000 0.447 5 Q N -0.410 119.518 119.800 0.213 0.000 2.648 5 Q HA 0.452 4.823 4.340 0.052 0.000 0.300 5 Q C -2.380 173.631 176.000 0.018 0.000 0.954 5 Q CA -2.135 53.721 55.803 0.089 0.000 0.757 5 Q CB 0.926 29.694 28.738 0.050 0.000 1.482 5 Q HN 0.150 8.645 8.270 0.375 0.000 0.437 6 P HA 0.109 4.436 4.420 -0.155 0.000 0.270 6 P C -1.786 175.133 177.300 -0.635 0.000 1.227 6 P CA -1.042 61.921 63.100 -0.228 0.000 0.788 6 P CB -0.673 30.936 31.700 -0.151 0.000 0.926 7 P HA -0.146 2.276 4.420 -3.329 0.000 0.263 7 P C -1.671 175.148 177.300 -0.802 0.000 1.175 7 P CA 1.086 63.366 63.100 -1.366 0.000 0.761 7 P CB 0.105 31.462 31.700 -0.573 0.000 0.794 8 N N 2.415 120.692 118.700 -0.704 0.000 2.277 8 N HA 0.124 4.769 4.740 -0.160 0.000 0.286 8 N C -0.737 174.785 175.510 0.019 0.000 1.140 8 N CA -1.937 50.999 53.050 -0.190 0.000 0.799 8 N CB 2.422 40.865 38.487 -0.074 0.000 1.596 8 N HN -0.058 7.723 8.380 -0.998 0.000 0.473 9 Q N -0.375 119.454 119.800 0.049 0.000 2.515 9 Q HA -0.123 4.300 4.340 0.139 0.000 0.214 9 Q C -1.165 174.927 176.000 0.152 0.000 0.971 9 Q CA 1.089 56.962 55.803 0.116 0.000 0.952 9 Q CB -0.090 28.708 28.738 0.100 0.000 0.999 9 Q HN 0.323 8.603 8.270 0.017 0.000 0.524 10 I N -2.790 117.873 120.570 0.155 0.000 2.582 10 I HA 0.794 5.233 4.170 0.161 -0.172 0.292 10 I C -1.598 174.645 176.117 0.211 0.000 1.066 10 I CA -1.928 59.475 61.300 0.171 0.000 1.053 10 I CB 3.997 42.091 38.000 0.158 0.000 1.241 10 I HN -0.788 7.411 8.210 0.164 0.109 0.421 11 L N 4.190 125.509 121.223 0.161 0.000 2.354 11 L HA 0.733 5.339 4.340 0.124 -0.191 0.269 11 L C -1.916 175.024 176.870 0.117 0.000 1.005 11 L CA -1.352 53.539 54.840 0.084 0.000 0.819 11 L CB 4.165 46.167 42.059 -0.095 0.000 1.311 11 L HN 0.892 9.209 8.230 0.144 0.000 0.423 12 F N 3.926 123.780 119.950 -0.160 0.000 2.469 12 F HA 0.686 4.909 4.527 -0.730 -0.134 0.332 12 F C -2.626 172.988 175.800 -0.311 0.000 1.103 12 F CA -2.667 55.073 58.000 -0.433 0.000 0.979 12 F CB 3.775 42.512 39.000 -0.438 0.000 1.137 12 F HN 0.924 9.167 8.300 0.086 0.109 0.463 13 L N 6.992 127.602 121.223 -1.021 0.000 2.381 13 L HA 0.864 5.090 4.340 -0.469 -0.167 0.268 13 L C -1.113 175.225 176.870 -0.888 0.000 0.997 13 L CA -1.160 53.274 54.840 -0.676 0.000 0.818 13 L CB 4.606 46.471 42.059 -0.322 0.000 1.310 13 L HN 0.918 8.380 8.230 -1.281 0.000 0.416 14 T N -2.149 112.096 114.554 -0.515 0.000 2.778 14 T HA 0.575 4.840 4.350 -0.373 -0.139 0.293 14 T C 0.295 174.912 174.700 -0.139 0.000 1.144 14 T CA -2.297 59.587 62.100 -0.359 0.000 1.010 14 T CB 2.828 71.500 68.868 -0.328 0.000 1.325 14 T HN 0.732 8.657 8.240 -0.346 0.108 0.515 15 N N -0.909 117.756 118.700 -0.057 0.000 2.708 15 N HA -0.423 4.359 4.740 0.071 0.000 0.249 15 N C -1.521 174.050 175.510 0.102 0.000 1.097 15 N CA 1.383 54.456 53.050 0.039 0.000 0.710 15 N CB -0.838 37.663 38.487 0.023 0.000 1.032 15 N HN 0.317 8.658 8.380 -0.065 0.000 0.551 16 L N -3.303 117.943 121.223 0.038 0.000 2.456 16 L HA 0.274 4.656 4.340 0.071 0.000 0.257 16 L C -1.060 175.722 176.870 -0.147 0.000 1.162 16 L CA -2.056 52.793 54.840 0.015 0.000 0.808 16 L CB -0.642 41.413 42.059 -0.008 0.000 1.136 16 L HN -0.349 7.760 8.230 -0.011 0.114 0.466 17 P HA -0.050 3.187 4.420 -1.971 0.000 0.266 17 P C 0.377 177.472 177.300 -0.342 0.000 1.186 17 P CA 0.203 62.850 63.100 -0.755 0.000 0.767 17 P CB 0.494 31.972 31.700 -0.370 0.000 0.820 18 E N 0.344 120.373 120.200 -0.285 0.000 2.526 18 E HA -0.218 4.162 4.350 0.050 0.000 0.198 18 E C 0.159 176.821 176.600 0.102 0.000 1.091 18 E CA 2.052 58.446 56.400 -0.010 0.000 0.880 18 E CB -0.327 29.386 29.700 0.022 0.000 0.873 18 E HN 0.684 8.774 8.360 -0.451 0.000 0.527 19 E N -4.230 115.929 120.200 -0.068 0.000 2.789 19 E HA 0.200 4.352 4.350 -0.329 0.000 0.217 19 E C -0.723 175.712 176.600 -0.275 0.000 0.970 19 E CA -1.149 55.127 56.400 -0.207 0.000 1.201 19 E CB 0.667 30.295 29.700 -0.121 0.000 1.069 19 E HN -0.067 8.085 8.360 -0.140 0.124 0.499 20 T N 2.464 116.920 114.554 -0.164 0.000 2.937 20 T HA -0.240 4.070 4.350 -0.066 0.000 0.316 20 T C -1.025 173.600 174.700 -0.126 0.000 1.079 20 T CA 2.293 64.343 62.100 -0.084 0.000 1.131 20 T CB 0.557 69.430 68.868 0.007 0.000 1.000 20 T HN -0.605 7.590 8.240 -0.076 0.000 0.549 21 N N 3.032 121.703 118.700 -0.048 0.000 2.357 21 N HA 0.134 4.856 4.740 -0.030 0.000 0.284 21 N C 0.045 175.582 175.510 0.045 0.000 1.236 21 N CA -1.221 51.814 53.050 -0.025 0.000 0.774 21 N CB 2.736 41.193 38.487 -0.051 0.000 1.534 21 N HN -0.470 7.903 8.380 -0.011 0.000 0.478 22 E N 3.692 123.932 120.200 0.066 0.000 2.114 22 E HA -0.391 4.032 4.350 0.121 0.000 0.199 22 E C 1.777 178.436 176.600 0.099 0.000 1.008 22 E CA 3.735 60.194 56.400 0.097 0.000 0.810 22 E CB -0.025 29.728 29.700 0.089 0.000 0.739 22 E HN 0.595 8.989 8.360 0.057 0.000 0.456 23 M N -0.934 118.703 119.600 0.062 0.000 2.159 23 M HA -0.356 4.156 4.480 0.052 0.000 0.263 23 M C 1.874 178.199 176.300 0.042 0.000 1.063 23 M CA 3.597 58.924 55.300 0.045 0.000 1.110 23 M CB 0.049 32.662 32.600 0.022 0.000 1.374 23 M HN -0.063 8.602 8.290 0.046 -0.347 0.411 24 M N -0.589 119.041 119.600 0.050 0.000 2.067 24 M HA -0.413 4.090 4.480 0.038 0.000 0.260 24 M C 2.184 178.541 176.300 0.096 0.000 1.069 24 M CA 4.105 59.440 55.300 0.058 0.000 1.117 24 M CB -0.107 32.528 32.600 0.057 0.000 1.334 24 M HN -0.534 7.653 8.290 0.047 0.130 0.407 25 L N -2.581 118.734 121.223 0.154 0.000 2.156 25 L HA -0.352 4.180 4.340 0.320 0.000 0.208 25 L C 2.275 179.319 176.870 0.290 0.000 1.095 25 L CA 2.795 57.804 54.840 0.281 0.000 0.770 25 L CB -0.930 41.301 42.059 0.286 0.000 0.914 25 L HN -0.491 7.820 8.230 0.134 0.000 0.439 26 S N 0.336 116.143 115.700 0.178 0.000 2.356 26 S HA -0.405 4.026 4.470 -0.064 0.000 0.223 26 S C 1.658 176.103 174.600 -0.259 0.000 1.032 26 S CA 4.069 62.262 58.200 -0.012 0.000 1.005 26 S CB -0.425 62.848 63.200 0.122 0.000 0.867 26 S HN 0.172 8.581 8.310 0.165 0.000 0.449 27 M N 1.979 121.507 119.600 -0.119 0.000 2.149 27 M HA -0.299 4.065 4.480 -0.192 0.000 0.261 27 M C 1.119 177.297 176.300 -0.202 0.000 1.064 27 M CA 2.521 57.730 55.300 -0.151 0.000 1.102 27 M CB -0.333 32.222 32.600 -0.074 0.000 1.369 27 M HN -0.141 8.019 8.290 -0.033 0.110 0.408 28 L N -2.747 118.390 121.223 -0.143 0.000 2.007 28 L HA -0.281 3.850 4.340 -0.350 0.000 0.205 28 L C 2.714 179.370 176.870 -0.356 0.000 1.073 28 L CA 2.802 57.478 54.840 -0.274 0.000 0.744 28 L CB 0.020 41.923 42.059 -0.260 0.000 0.898 28 L HN -0.335 7.787 8.230 -0.033 0.088 0.435 29 F N -2.194 117.654 119.950 -0.171 0.000 2.416 29 F HA -0.212 4.483 4.527 0.281 0.000 0.296 29 F C 1.846 177.479 175.800 -0.278 0.000 1.099 29 F CA 3.357 61.409 58.000 0.088 0.000 1.427 29 F CB -0.086 39.267 39.000 0.589 0.000 1.079 29 F HN 0.465 8.956 8.300 0.319 0.000 0.536 30 N N -0.897 117.350 118.700 -0.754 0.000 2.519 30 N HA -0.320 3.936 4.740 -0.807 0.000 0.186 30 N C 0.788 176.053 175.510 -0.408 0.000 1.062 30 N CA 1.767 54.311 53.050 -0.843 0.000 0.910 30 N CB -0.192 37.715 38.487 -0.967 0.000 0.958 30 N HN 0.144 8.031 8.380 -0.823 0.000 0.445 31 Q N -1.367 118.127 119.800 -0.510 0.000 2.181 31 Q HA -0.224 3.903 4.340 -0.355 0.000 0.205 31 Q C 0.993 176.716 176.000 -0.462 0.000 0.980 31 Q CA 1.777 57.255 55.803 -0.542 0.000 0.862 31 Q CB 0.205 28.486 28.738 -0.761 0.000 0.905 31 Q HN -0.736 7.126 8.270 -0.584 0.058 0.429 32 F N -1.198 118.789 119.950 0.062 0.000 2.396 32 F HA 0.241 4.832 4.527 0.108 0.000 0.343 32 F C -0.976 174.898 175.800 0.123 0.000 1.104 32 F CA -3.596 54.499 58.000 0.158 0.000 1.161 32 F CB -0.632 38.595 39.000 0.378 0.000 1.146 32 F HN -0.347 7.559 8.300 -0.428 0.138 0.522 33 P HA 0.036 4.512 4.420 0.095 0.000 0.271 33 P C -1.359 176.026 177.300 0.143 0.000 1.535 33 P CA -0.371 62.817 63.100 0.148 0.000 0.820 33 P CB -1.170 30.600 31.700 0.116 0.000 1.606 34 G N -2.565 106.326 108.800 0.151 0.000 3.314 34 G HA2 0.137 4.129 3.960 0.053 0.000 0.230 34 G HA3 0.137 4.278 3.960 0.301 0.000 0.230 34 G C -1.175 173.399 174.900 -0.544 0.000 1.058 34 G CA -0.525 44.603 45.100 0.047 0.000 0.926 34 G HN -0.237 8.053 8.290 0.212 0.128 0.564 35 F N 2.554 121.885 119.950 -1.032 0.000 2.626 35 F HA -0.329 2.610 4.527 -2.646 0.000 0.354 35 F C -0.878 174.585 175.800 -0.561 0.000 1.168 35 F CA 2.512 59.754 58.000 -1.263 0.000 1.368 35 F CB 0.833 39.525 39.000 -0.512 0.000 1.092 35 F HN -0.625 7.550 8.300 -0.209 0.000 0.612 36 K N 2.938 122.636 120.400 -1.170 0.000 2.509 36 K HA 0.160 4.220 4.320 -0.434 0.000 0.205 36 K C -0.876 175.075 176.600 -1.082 0.000 1.336 36 K CA 0.327 56.159 56.287 -0.759 0.000 0.912 36 K CB 2.605 34.868 32.500 -0.395 0.000 1.568 36 K HN 0.431 7.721 8.250 -1.601 0.000 0.475 37 E N -2.748 116.709 120.200 -1.238 0.000 2.435 37 E HA 0.172 4.186 4.350 -0.561 0.000 0.277 37 E C -2.903 173.477 176.600 -0.366 0.000 1.106 37 E CA -0.601 55.403 56.400 -0.660 0.000 0.868 37 E CB 3.220 32.761 29.700 -0.265 0.000 1.454 37 E HN -0.164 7.545 8.360 -1.085 0.000 0.452 38 V N -3.824 116.068 119.914 -0.037 0.000 3.160 38 V HA 0.800 5.040 4.120 0.035 -0.099 0.310 38 V C -2.203 173.940 176.094 0.083 0.000 1.181 38 V CA -3.402 58.936 62.300 0.065 0.000 1.047 38 V CB 3.463 35.380 31.823 0.157 0.000 1.068 38 V HN 0.241 8.437 8.190 0.011 0.000 0.441 39 R N 1.411 121.993 120.500 0.137 0.000 2.507 39 R HA 0.341 4.745 4.340 0.106 0.000 0.298 39 R C -1.575 174.856 176.300 0.218 0.000 1.087 39 R CA -1.909 54.279 56.100 0.146 0.000 0.917 39 R CB 1.415 31.773 30.300 0.097 0.000 1.173 39 R HN 0.435 8.710 8.270 0.178 0.102 0.472 40 L N 4.552 125.880 121.223 0.175 0.000 2.475 40 L HA -0.015 4.443 4.340 0.196 0.000 0.250 40 L C -0.286 176.703 176.870 0.200 0.000 1.224 40 L CA -0.449 54.506 54.840 0.192 0.000 0.821 40 L CB 0.850 43.019 42.059 0.183 0.000 1.141 40 L HN 0.387 8.702 8.230 0.142 0.000 0.494 41 V N 1.431 121.458 119.914 0.189 0.000 2.257 41 V HA 0.363 4.557 4.120 0.124 0.000 0.269 41 V C -1.253 174.868 176.094 0.045 0.000 1.040 41 V CA -3.194 59.182 62.300 0.127 0.000 0.813 41 V CB 0.242 32.151 31.823 0.142 0.000 1.065 41 V HN 0.267 8.573 8.190 0.193 0.000 0.457 42 P HA 0.278 4.842 4.420 0.240 0.000 0.269 42 P C -1.293 175.948 177.300 -0.099 0.000 1.461 42 P CA 0.121 63.274 63.100 0.087 0.000 0.809 42 P CB -1.455 30.334 31.700 0.147 0.000 1.503 43 N N -3.722 114.841 118.700 -0.228 0.000 2.118 43 N HA 0.044 4.656 4.740 -0.215 0.000 0.226 43 N C 0.329 175.667 175.510 -0.286 0.000 1.305 43 N CA 0.204 53.124 53.050 -0.218 0.000 0.890 43 N CB 1.714 40.153 38.487 -0.080 0.000 1.118 43 N HN -0.043 8.056 8.380 -0.208 0.156 0.511 44 R N -1.309 118.962 120.500 -0.382 0.000 2.562 44 R HA 0.174 4.400 4.340 -0.190 0.000 0.191 44 R C 0.539 176.696 176.300 -0.238 0.000 0.835 44 R CA 0.972 56.928 56.100 -0.240 0.000 1.036 44 R CB 2.001 32.261 30.300 -0.066 0.000 1.437 44 R HN -0.059 7.848 8.270 -0.416 0.114 0.654 45 H N -4.868 114.218 119.070 0.026 0.000 4.791 45 H HA -0.388 4.183 4.556 0.025 0.000 0.127 45 H C -0.056 175.260 175.328 -0.020 0.000 0.702 45 H CA 2.418 58.470 56.048 0.007 0.000 1.218 45 H CB -1.772 27.983 29.762 -0.012 0.000 0.807 45 H HN 0.657 8.804 8.280 -0.222 0.000 0.487 46 D N -3.786 116.650 120.400 0.061 0.000 2.363 46 D HA -0.122 4.697 4.640 -0.009 -0.184 0.220 46 D C -0.653 175.627 176.300 -0.034 0.000 0.994 46 D CA 1.440 55.446 54.000 0.010 0.000 0.890 46 D CB 0.509 41.320 40.800 0.018 0.000 0.906 46 D HN -0.029 8.236 8.370 0.037 0.128 0.530 47 I N -8.163 112.386 120.570 -0.036 0.000 2.934 47 I HA 0.913 5.041 4.170 -0.294 -0.134 0.306 47 I C -3.022 173.050 176.117 -0.076 0.000 1.110 47 I CA -2.851 58.353 61.300 -0.160 0.000 1.019 47 I CB 3.986 41.916 38.000 -0.117 0.000 1.227 47 I HN -0.880 7.269 8.210 0.019 0.072 0.434 48 A N 0.149 122.836 122.820 -0.222 0.000 2.581 48 A HA 0.499 5.027 4.320 0.190 -0.094 0.290 48 A C -2.595 174.884 177.584 -0.175 0.000 1.119 48 A CA -0.918 51.106 52.037 -0.022 0.000 0.670 48 A CB 3.586 22.593 19.000 0.010 0.000 1.280 48 A HN 0.400 8.208 8.150 -0.571 0.000 0.425 49 F N -4.020 115.984 119.950 0.090 0.000 2.577 49 F HA 0.876 5.637 4.527 0.124 -0.160 0.318 49 F C -1.051 174.743 175.800 -0.010 0.000 1.065 49 F CA -1.571 56.485 58.000 0.094 0.000 0.929 49 F CB 4.720 43.800 39.000 0.133 0.000 1.237 49 F HN 0.398 8.821 8.300 0.378 0.104 0.468 50 V N -0.515 119.465 119.914 0.109 0.000 2.789 50 V HA 0.459 4.688 4.120 -0.019 -0.120 0.311 50 V C -2.141 173.993 176.094 0.067 0.000 1.073 50 V CA -1.253 61.026 62.300 -0.035 0.000 0.921 50 V CB 4.195 35.782 31.823 -0.393 0.000 1.009 50 V HN 0.829 9.105 8.190 0.144 0.000 0.426 51 E N 4.782 125.012 120.200 0.050 0.000 2.248 51 E HA 0.689 5.259 4.350 0.138 -0.138 0.267 51 E C -1.952 174.697 176.600 0.083 0.000 0.877 51 E CA -1.964 54.475 56.400 0.065 0.000 0.759 51 E CB 4.168 33.842 29.700 -0.044 0.000 1.182 51 E HN 0.784 9.001 8.360 -0.077 0.096 0.418 52 F N 4.728 124.626 119.950 -0.087 0.000 2.650 52 F HA 0.606 5.203 4.527 -0.060 -0.106 0.320 52 F C 0.202 175.995 175.800 -0.011 0.000 1.091 52 F CA -1.368 56.615 58.000 -0.029 0.000 0.962 52 F CB 4.143 43.177 39.000 0.057 0.000 1.363 52 F HN 0.717 9.174 8.300 0.262 0.000 0.482 53 T N 1.482 116.107 114.554 0.118 0.000 2.770 53 T HA -0.100 4.267 4.350 0.029 0.000 0.263 53 T C -1.003 173.767 174.700 0.116 0.000 1.039 53 T CA 2.911 65.056 62.100 0.075 0.000 1.142 53 T CB 0.377 69.275 68.868 0.049 0.000 0.868 53 T HN 0.878 9.037 8.240 0.048 0.110 0.435 54 T N -2.570 112.094 114.554 0.184 0.000 2.933 54 T HA 0.267 4.669 4.350 0.087 0.000 0.305 54 T C 0.027 174.810 174.700 0.138 0.000 1.092 54 T CA -2.160 60.017 62.100 0.130 0.000 1.008 54 T CB 3.067 71.998 68.868 0.106 0.000 1.102 54 T HN -0.673 7.736 8.240 0.281 0.000 0.469 55 E N 4.260 124.497 120.200 0.061 0.000 2.118 55 E HA -0.344 4.020 4.350 0.023 0.000 0.195 55 E C 1.628 178.237 176.600 0.014 0.000 0.992 55 E CA 3.832 60.235 56.400 0.006 0.000 0.804 55 E CB -0.771 28.884 29.700 -0.076 0.000 0.741 55 E HN 0.670 9.055 8.360 0.041 0.000 0.458 56 L N -2.089 119.151 121.223 0.029 0.000 2.056 56 L HA -0.238 4.112 4.340 0.017 0.000 0.207 56 L C 2.088 178.990 176.870 0.053 0.000 1.078 56 L CA 3.421 58.280 54.840 0.033 0.000 0.749 56 L CB -0.619 41.460 42.059 0.033 0.000 0.901 56 L HN -0.039 8.197 8.230 0.033 0.013 0.433 57 Q N -1.305 118.562 119.800 0.111 0.000 2.119 57 Q HA -0.343 4.064 4.340 0.113 0.000 0.201 57 Q C 2.603 178.604 176.000 0.002 0.000 0.972 57 Q CA 3.445 59.349 55.803 0.169 0.000 0.847 57 Q CB -0.441 28.516 28.738 0.365 0.000 0.903 57 Q HN -0.438 7.913 8.270 0.135 0.000 0.433 58 S N 1.224 116.875 115.700 -0.082 0.000 2.359 58 S HA -0.439 3.304 4.470 -1.210 0.000 0.224 58 S C 1.889 176.386 174.600 -0.172 0.000 1.035 58 S CA 4.284 62.239 58.200 -0.409 0.000 1.018 58 S CB -0.543 62.601 63.200 -0.095 0.000 0.876 58 S HN 0.304 8.673 8.310 0.098 0.000 0.448 59 N N 1.362 120.100 118.700 0.063 0.000 2.120 59 N HA -0.321 4.568 4.740 0.248 0.000 0.188 59 N C 1.399 176.873 175.510 -0.060 0.000 1.024 59 N CA 2.971 56.104 53.050 0.138 0.000 0.852 59 N CB -0.216 38.389 38.487 0.197 0.000 1.003 59 N HN -0.049 8.311 8.380 0.080 0.068 0.424 60 A N -0.760 121.992 122.820 -0.113 0.000 1.902 60 A HA -0.262 3.977 4.320 -0.135 0.000 0.217 60 A C 1.934 179.257 177.584 -0.434 0.000 1.181 60 A CA 3.068 54.988 52.037 -0.194 0.000 0.623 60 A CB -0.850 18.073 19.000 -0.129 0.000 0.818 60 A HN 0.108 8.219 8.150 -0.065 0.000 0.443 61 A N -1.877 120.569 122.820 -0.623 0.000 1.930 61 A HA -0.307 2.931 4.320 -1.803 0.000 0.217 61 A C 1.772 179.093 177.584 -0.439 0.000 1.175 61 A CA 3.013 54.487 52.037 -0.938 0.000 0.627 61 A CB -0.825 17.764 19.000 -0.685 0.000 0.815 61 A HN 0.188 8.049 8.150 -0.481 0.000 0.443 62 K N -0.888 119.345 120.400 -0.279 0.000 2.009 62 K HA -0.451 3.795 4.320 -0.122 0.000 0.210 62 K C 2.003 178.494 176.600 -0.182 0.000 1.049 62 K CA 3.500 59.662 56.287 -0.208 0.000 0.929 62 K CB -0.089 32.215 32.500 -0.326 0.000 0.714 62 K HN 0.076 8.144 8.250 -0.303 0.000 0.440 63 E N -1.921 118.175 120.200 -0.172 0.000 2.118 63 E HA -0.284 4.012 4.350 -0.091 0.000 0.195 63 E C 2.261 178.794 176.600 -0.112 0.000 0.992 63 E CA 2.662 58.992 56.400 -0.117 0.000 0.804 63 E CB -0.424 29.223 29.700 -0.088 0.000 0.741 63 E HN -0.070 8.183 8.360 -0.178 0.000 0.458 64 A N -2.440 120.270 122.820 -0.184 0.000 1.929 64 A HA -0.110 4.179 4.320 -0.052 0.000 0.216 64 A C 1.099 178.634 177.584 -0.080 0.000 1.176 64 A CA 2.434 54.396 52.037 -0.125 0.000 0.628 64 A CB 0.538 19.410 19.000 -0.213 0.000 0.816 64 A HN -0.120 7.775 8.150 -0.285 0.084 0.444 65 L N -5.474 115.662 121.223 -0.144 0.000 2.858 65 L HA 0.191 4.497 4.340 -0.057 0.000 0.251 65 L C -0.186 176.690 176.870 0.009 0.000 1.149 65 L CA -0.973 53.790 54.840 -0.129 0.000 0.955 65 L CB 0.862 42.664 42.059 -0.429 0.000 1.289 65 L HN -0.428 7.677 8.230 -0.207 0.000 0.542 66 Q N 0.424 120.215 119.800 -0.014 0.000 2.263 66 Q HA -0.362 4.112 4.340 0.012 -0.126 0.289 66 Q C 1.419 177.445 176.000 0.044 0.000 1.061 66 Q CA 2.040 57.845 55.803 0.003 0.000 0.927 66 Q CB -0.053 28.660 28.738 -0.041 0.000 1.154 66 Q HN -0.324 7.911 8.270 -0.058 0.000 0.378 67 G N 3.717 112.548 108.800 0.052 0.000 2.162 67 G HA2 -0.376 3.598 3.960 0.023 0.000 0.260 67 G HA3 -0.376 3.600 3.960 0.025 0.000 0.260 67 G C -0.856 174.090 174.900 0.077 0.000 0.976 67 G CA 0.137 45.263 45.100 0.044 0.000 0.655 67 G HN 0.824 9.141 8.290 0.045 0.000 0.533 68 F N 3.045 122.981 119.950 -0.024 0.000 2.506 68 F HA -0.096 4.417 4.527 -0.024 0.000 0.371 68 F C -0.684 175.114 175.800 -0.004 0.000 1.078 68 F CA -0.151 57.835 58.000 -0.022 0.000 1.195 68 F CB 1.086 40.061 39.000 -0.041 0.000 1.099 68 F HN -0.417 7.983 8.300 0.251 0.050 0.548 69 K N 8.075 128.144 120.400 -0.552 0.000 2.361 69 K HA -0.177 4.214 4.320 -0.171 -0.173 0.283 69 K C -0.185 176.110 176.600 -0.508 0.000 1.078 69 K CA 0.867 56.906 56.287 -0.414 0.000 1.041 69 K CB -1.188 31.099 32.500 -0.356 0.000 0.932 69 K HN 0.481 8.338 8.250 -0.654 0.000 0.462 70 I N 7.131 127.674 120.570 -0.045 0.000 2.202 70 I HA -0.243 4.101 4.170 0.291 0.000 0.242 70 I C 0.550 176.686 176.117 0.033 0.000 1.091 70 I CA 1.820 63.195 61.300 0.124 0.000 1.368 70 I CB 0.520 38.633 38.000 0.188 0.000 1.058 70 I HN 0.704 8.942 8.210 0.046 0.000 0.410 71 T N -4.581 110.002 114.554 0.049 0.000 2.901 71 T HA 0.417 4.764 4.350 -0.006 0.000 0.293 71 T C -1.790 172.918 174.700 0.012 0.000 1.084 71 T CA -3.264 58.866 62.100 0.050 0.000 1.008 71 T CB 0.594 69.538 68.868 0.126 0.000 1.170 71 T HN -0.690 7.613 8.240 0.105 0.000 0.509 72 P HA -0.138 4.223 4.420 -0.099 0.000 0.219 72 P C -0.221 177.014 177.300 -0.109 0.000 1.144 72 P CA 2.397 65.454 63.100 -0.072 0.000 0.806 72 P CB -0.142 31.526 31.700 -0.055 0.000 0.771 73 T N -9.936 104.521 114.554 -0.161 0.000 3.145 73 T HA 0.203 4.408 4.350 -0.241 0.000 0.281 73 T C -0.047 174.291 174.700 -0.602 0.000 1.003 73 T CA -0.847 61.041 62.100 -0.354 0.000 0.901 73 T CB 0.863 69.502 68.868 -0.382 0.000 1.112 73 T HN -0.101 8.046 8.240 -0.077 0.047 0.535 74 H N 2.597 121.644 119.070 -0.039 0.000 2.380 74 H HA 0.319 4.915 4.556 -0.018 -0.051 0.231 74 H C -1.935 173.377 175.328 -0.027 0.000 1.415 74 H CA -1.112 54.922 56.048 -0.023 0.000 1.433 74 H CB -0.096 29.663 29.762 -0.005 0.000 1.544 74 H HN -0.051 8.093 8.280 -0.055 0.103 0.503 75 A N 2.251 125.079 122.820 0.012 0.000 2.473 75 A HA -0.141 4.233 4.320 -0.005 -0.057 0.282 75 A C -0.429 177.188 177.584 0.054 0.000 1.163 75 A CA -0.244 51.799 52.037 0.010 0.000 0.827 75 A CB -0.551 18.435 19.000 -0.023 0.000 1.098 75 A HN 0.412 8.540 8.150 -0.037 0.000 0.515 76 M N 8.288 127.951 119.600 0.105 0.000 2.504 76 M HA -0.374 4.156 4.480 0.082 0.000 0.378 76 M C -0.774 175.553 176.300 0.046 0.000 1.706 76 M CA 1.583 56.946 55.300 0.106 0.000 1.036 76 M CB 0.264 32.984 32.600 0.201 0.000 2.129 76 M HN 0.204 8.481 8.290 0.140 0.097 0.474 77 K N 7.223 127.615 120.400 -0.013 0.000 2.174 77 K HA 0.239 4.538 4.320 -0.035 0.000 0.275 77 K C -1.560 174.983 176.600 -0.095 0.000 1.015 77 K CA -0.503 55.751 56.287 -0.054 0.000 0.933 77 K CB 1.500 33.955 32.500 -0.074 0.000 1.025 77 K HN 0.390 8.622 8.250 -0.030 0.000 0.463 78 I N 1.845 122.353 120.570 -0.103 0.000 2.686 78 I HA 0.487 4.690 4.170 -0.171 -0.135 0.295 78 I C -0.988 175.013 176.117 -0.192 0.000 1.114 78 I CA -1.439 59.775 61.300 -0.143 0.000 1.038 78 I CB 4.020 41.964 38.000 -0.093 0.000 1.238 78 I HN 0.223 8.377 8.210 -0.093 0.000 0.420 79 T N -0.046 114.388 114.554 -0.201 0.000 2.894 79 T HA 0.388 4.673 4.350 -0.275 -0.100 0.309 79 T C -1.055 173.546 174.700 -0.165 0.000 1.208 79 T CA -1.860 60.136 62.100 -0.173 0.000 1.016 79 T CB 2.391 71.266 68.868 0.012 0.000 1.192 79 T HN 0.651 8.784 8.240 -0.179 0.000 0.491 80 F N 2.869 122.843 119.950 0.041 0.000 2.504 80 F HA 0.102 4.645 4.527 0.026 0.000 0.369 80 F C -0.005 175.842 175.800 0.079 0.000 1.082 80 F CA 0.801 58.825 58.000 0.040 0.000 1.216 80 F CB -0.202 38.809 39.000 0.018 0.000 1.108 80 F HN 0.450 9.088 8.300 -0.047 -0.366 0.554 81 A N 4.969 127.967 122.820 0.296 0.000 2.260 81 A HA 0.047 4.494 4.320 0.212 0.000 0.278 81 A C -0.447 177.247 177.584 0.183 0.000 1.269 81 A CA -0.585 51.603 52.037 0.251 0.000 0.824 81 A CB 1.354 20.564 19.000 0.351 0.000 1.238 81 A HN 0.350 8.578 8.150 0.315 0.111 0.507 82 K N -1.071 119.407 120.400 0.130 0.000 2.443 82 K HA 0.151 4.507 4.320 0.061 0.000 0.251 82 K C -1.584 175.042 176.600 0.043 0.000 0.972 82 K CA -0.781 55.547 56.287 0.068 0.000 0.833 82 K CB 1.901 34.426 32.500 0.043 0.000 1.317 82 K HN 0.033 8.371 8.250 0.146 0.000 0.441 83 K N 0.000 120.411 120.400 0.019 0.000 2.780 83 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 83 K CA 0.000 56.288 56.287 0.002 0.000 0.838 83 K CB 0.000 32.503 32.500 0.004 0.000 1.064 83 K HN 0.000 8.258 8.250 0.014 0.000 0.543