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 2kfv_1_A DATA FIRST_RESID 20 DATA SEQUENCE MAAAVPQRAW TVEQLRSEQL PKKDIIKFLQ EHGSDSFLAE HKLLGNIKNV DATA SEQUENCE AKTANKDHLV TAYNHLFETK RFK 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 20 M HA 0.000 4.502 4.480 0.036 0.000 0.000 20 M C 0.000 176.323 176.300 0.038 0.000 0.000 20 M CA 0.000 55.319 55.300 0.032 0.000 0.000 20 M CB 0.000 32.618 32.600 0.030 0.000 0.000 21 A N 0.806 123.641 122.820 0.024 0.000 2.473 21 A HA 0.091 4.420 4.320 0.015 0.000 0.282 21 A C 0.087 177.682 177.584 0.018 0.000 1.163 21 A CA 0.533 52.581 52.037 0.017 0.000 0.827 21 A CB -0.980 18.027 19.000 0.010 0.000 1.098 21 A HN -0.011 8.150 8.150 0.019 0.000 0.515 22 A N 1.901 124.730 122.820 0.015 0.000 2.648 22 A HA -0.305 4.010 4.320 -0.008 0.000 0.297 22 A C -1.571 176.042 177.584 0.047 0.000 1.467 22 A CA 0.344 52.391 52.037 0.016 0.000 0.731 22 A CB -1.663 17.343 19.000 0.010 0.000 1.085 22 A HN 0.417 8.571 8.150 0.007 0.000 0.437 23 A N 0.196 123.069 122.820 0.088 0.000 2.269 23 A HA 0.244 4.595 4.320 0.051 0.000 0.302 23 A C -0.806 176.858 177.584 0.133 0.000 1.266 23 A CA -0.905 51.188 52.037 0.092 0.000 0.894 23 A CB 0.805 19.852 19.000 0.079 0.000 1.147 23 A HN -0.204 8.009 8.150 0.105 0.000 0.537 24 V N 1.689 121.633 119.914 0.049 0.000 2.872 24 V HA 0.163 4.303 4.120 0.034 0.000 0.307 24 V C -1.616 174.385 176.094 -0.156 0.000 1.072 24 V CA -2.679 59.604 62.300 -0.029 0.000 1.148 24 V CB -0.173 31.629 31.823 -0.035 0.000 0.954 24 V HN 0.154 8.363 8.190 0.032 0.000 0.490 25 P HA 0.125 4.408 4.420 -0.229 0.000 0.271 25 P C -1.400 175.818 177.300 -0.137 0.000 1.380 25 P CA -0.364 62.571 63.100 -0.277 0.000 0.992 25 P CB -0.879 30.582 31.700 -0.398 0.000 1.230 26 Q N 4.854 124.583 119.800 -0.118 0.000 2.296 26 Q HA -0.060 4.170 4.340 -0.184 0.000 0.263 26 Q C -0.401 175.523 176.000 -0.126 0.000 1.026 26 Q CA -0.359 55.359 55.803 -0.142 0.000 0.912 26 Q CB 0.492 29.140 28.738 -0.149 0.000 1.198 26 Q HN -0.242 7.948 8.270 -0.133 0.000 0.407 27 R N 4.670 125.086 120.500 -0.140 0.000 2.480 27 R HA -0.109 4.281 4.340 0.084 0.000 0.303 27 R C -0.454 175.630 176.300 -0.360 0.000 0.985 27 R CA 0.661 56.706 56.100 -0.091 0.000 1.051 27 R CB 0.178 30.500 30.300 0.038 0.000 0.935 27 R HN 0.307 8.405 8.270 -0.286 0.000 0.410 28 A N 3.227 125.558 122.820 -0.815 0.000 1.930 28 A HA -0.067 3.853 4.320 -0.667 0.000 0.215 28 A C -0.870 176.226 177.584 -0.813 0.000 1.176 28 A CA 1.381 52.805 52.037 -1.023 0.000 0.632 28 A CB 0.360 18.293 19.000 -1.778 0.000 0.819 28 A HN 0.558 7.981 8.150 -1.211 0.000 0.445 29 W N -3.579 117.590 121.300 -0.219 0.000 2.761 29 W HA 0.253 4.967 4.660 -0.131 -0.132 0.340 29 W C -0.782 175.664 176.519 -0.122 0.000 1.072 29 W CA -3.428 53.816 57.345 -0.167 0.000 1.215 29 W CB 1.908 31.244 29.460 -0.207 0.000 1.420 29 W HN -0.597 7.227 8.180 -0.593 0.000 0.519 30 T N -3.228 111.395 114.554 0.115 0.000 2.810 30 T HA 0.307 4.760 4.350 0.171 0.000 0.277 30 T C 1.523 176.217 174.700 -0.008 0.000 0.973 30 T CA -2.309 59.843 62.100 0.087 0.000 0.949 30 T CB 2.192 71.102 68.868 0.070 0.000 1.075 30 T HN 0.191 8.795 8.240 0.129 -0.286 0.537 31 V N 1.452 121.402 119.914 0.059 0.000 2.287 31 V HA -0.505 3.576 4.120 -0.066 0.000 0.248 31 V C 1.364 177.458 176.094 -0.001 0.000 1.053 31 V CA 5.068 67.389 62.300 0.036 0.000 1.027 31 V CB -0.185 31.728 31.823 0.151 0.000 0.646 31 V HN 0.550 8.827 8.190 0.145 0.000 0.447 32 E N -2.047 118.164 120.200 0.018 0.000 2.072 32 E HA -0.361 3.994 4.350 0.008 0.000 0.191 32 E C 2.084 178.674 176.600 -0.017 0.000 0.985 32 E CA 2.600 59.004 56.400 0.007 0.000 0.801 32 E CB -1.305 28.405 29.700 0.016 0.000 0.750 32 E HN 0.052 8.435 8.360 0.037 0.000 0.452 33 Q N -0.729 119.063 119.800 -0.013 0.000 2.124 33 Q HA -0.328 3.993 4.340 -0.033 0.000 0.202 33 Q C 1.888 177.822 176.000 -0.110 0.000 0.977 33 Q CA 2.715 58.499 55.803 -0.031 0.000 0.850 33 Q CB 0.108 28.875 28.738 0.047 0.000 0.901 33 Q HN -0.837 7.438 8.270 0.007 0.000 0.429 34 L N -2.704 118.445 121.223 -0.123 0.000 2.023 34 L HA -0.326 3.857 4.340 -0.263 0.000 0.205 34 L C 2.025 178.825 176.870 -0.117 0.000 1.073 34 L CA 2.917 57.652 54.840 -0.175 0.000 0.745 34 L CB -0.178 41.763 42.059 -0.195 0.000 0.900 34 L HN -0.403 7.751 8.230 -0.096 0.018 0.435 35 R N -2.409 118.052 120.500 -0.065 0.000 2.159 35 R HA -0.316 4.009 4.340 -0.024 0.000 0.237 35 R C 1.445 177.719 176.300 -0.042 0.000 1.131 35 R CA 2.042 58.122 56.100 -0.033 0.000 0.982 35 R CB -0.270 30.027 30.300 -0.006 0.000 0.868 35 R HN -0.444 7.791 8.270 -0.059 0.000 0.453 36 S N -0.656 115.010 115.700 -0.057 0.000 2.596 36 S HA -0.190 4.255 4.470 -0.040 0.000 0.298 36 S C 0.435 174.992 174.600 -0.072 0.000 1.255 36 S CA -0.204 57.961 58.200 -0.059 0.000 1.083 36 S CB 0.356 63.517 63.200 -0.066 0.000 0.837 36 S HN -0.442 7.803 8.310 -0.062 0.028 0.499 37 E N 6.759 126.928 120.200 -0.052 0.000 2.478 37 E HA -0.226 4.090 4.350 -0.056 0.000 0.198 37 E C 0.615 177.180 176.600 -0.059 0.000 1.046 37 E CA 1.446 57.815 56.400 -0.051 0.000 0.870 37 E CB -0.754 28.925 29.700 -0.033 0.000 0.818 37 E HN 0.499 8.835 8.360 -0.040 0.000 0.527 38 Q N -1.210 118.552 119.800 -0.064 0.000 2.046 38 Q HA -0.206 4.101 4.340 -0.055 0.000 0.200 38 Q C 0.982 176.922 176.000 -0.101 0.000 0.975 38 Q CA 1.301 57.063 55.803 -0.068 0.000 0.836 38 Q CB 0.132 28.835 28.738 -0.059 0.000 0.896 38 Q HN -0.592 7.593 8.270 -0.059 0.050 0.428 39 L N 1.603 122.739 121.223 -0.144 0.000 2.369 39 L HA 0.331 4.531 4.340 -0.233 0.000 0.279 39 L C -2.384 174.363 176.870 -0.205 0.000 1.108 39 L CA -2.351 52.350 54.840 -0.233 0.000 0.852 39 L CB 0.635 42.484 42.059 -0.350 0.000 1.169 39 L HN -0.668 7.483 8.230 -0.132 0.000 0.452 40 P HA 0.045 4.406 4.420 -0.098 0.000 0.271 40 P C -0.261 176.952 177.300 -0.145 0.000 1.244 40 P CA -0.288 62.733 63.100 -0.132 0.000 0.793 40 P CB 1.050 32.690 31.700 -0.100 0.000 0.984 41 K N -0.689 119.662 120.400 -0.082 0.000 2.243 41 K HA -0.246 4.036 4.320 -0.063 0.000 0.201 41 K C 1.803 178.389 176.600 -0.024 0.000 1.051 41 K CA 3.217 59.475 56.287 -0.049 0.000 0.970 41 K CB -0.255 32.235 32.500 -0.016 0.000 0.755 41 K HN 0.217 8.430 8.250 -0.062 0.000 0.465 42 K N -0.807 119.578 120.400 -0.025 0.000 2.026 42 K HA -0.330 4.007 4.320 0.028 0.000 0.208 42 K C 1.114 177.737 176.600 0.039 0.000 1.048 42 K CA 3.165 59.459 56.287 0.011 0.000 0.929 42 K CB -1.050 31.454 32.500 0.007 0.000 0.713 42 K HN 0.170 8.355 8.250 -0.042 0.040 0.439 43 D N -2.262 118.136 120.400 -0.003 0.000 2.269 43 D HA -0.163 4.562 4.640 0.141 0.000 0.208 43 D C 2.021 178.411 176.300 0.151 0.000 0.963 43 D CA 2.483 56.521 54.000 0.064 0.000 0.864 43 D CB -1.036 39.764 40.800 -0.000 0.000 0.936 43 D HN 0.329 8.660 8.370 -0.064 0.000 0.505 44 I N 0.781 121.355 120.570 0.007 0.000 2.163 44 I HA -0.451 3.967 4.170 0.413 0.000 0.240 44 I C 1.842 178.157 176.117 0.330 0.000 1.081 44 I CA 3.346 64.764 61.300 0.196 0.000 1.353 44 I CB -0.069 37.959 38.000 0.047 0.000 1.054 44 I HN -0.926 7.200 8.210 -0.106 0.021 0.407 45 I N -0.994 119.694 120.570 0.198 0.000 2.361 45 I HA -0.599 3.686 4.170 0.192 0.000 0.251 45 I C 1.964 178.200 176.117 0.199 0.000 1.133 45 I CA 4.172 65.580 61.300 0.179 0.000 1.413 45 I CB -0.668 37.399 38.000 0.112 0.000 1.073 45 I HN -0.350 7.936 8.210 0.127 0.000 0.424 46 K N 0.029 120.559 120.400 0.217 0.000 2.009 46 K HA -0.362 4.061 4.320 0.170 0.000 0.210 46 K C 1.855 178.631 176.600 0.294 0.000 1.049 46 K CA 2.661 59.082 56.287 0.224 0.000 0.929 46 K CB -0.552 32.078 32.500 0.216 0.000 0.714 46 K HN -0.166 8.190 8.250 0.199 0.014 0.440 47 F N 0.238 120.334 119.950 0.243 0.000 2.095 47 F HA -0.314 4.300 4.527 0.144 0.000 0.298 47 F C 1.939 177.855 175.800 0.192 0.000 1.104 47 F CA 2.796 60.930 58.000 0.224 0.000 1.232 47 F CB -0.065 39.161 39.000 0.376 0.000 0.987 47 F HN -0.631 7.929 8.300 0.557 0.074 0.475 48 L N -3.780 117.486 121.223 0.072 0.000 2.156 48 L HA -0.450 3.700 4.340 -0.317 0.000 0.208 48 L C 1.733 178.688 176.870 0.141 0.000 1.095 48 L CA 2.552 57.407 54.840 0.025 0.000 0.770 48 L CB -0.316 41.922 42.059 0.298 0.000 0.914 48 L HN -0.147 8.264 8.230 0.302 0.000 0.439 49 Q N -2.838 117.051 119.800 0.148 0.000 2.354 49 Q HA -0.187 4.249 4.340 0.160 0.000 0.203 49 Q C 1.530 177.602 176.000 0.119 0.000 0.933 49 Q CA 1.762 57.647 55.803 0.136 0.000 0.901 49 Q CB 0.203 29.010 28.738 0.114 0.000 1.007 49 Q HN -0.177 8.190 8.270 0.161 0.000 0.495 50 E N -0.577 119.704 120.200 0.135 0.000 2.118 50 E HA -0.238 4.218 4.350 0.175 0.000 0.195 50 E C 1.008 177.781 176.600 0.289 0.000 0.992 50 E CA 2.262 58.784 56.400 0.203 0.000 0.804 50 E CB 0.125 29.962 29.700 0.229 0.000 0.741 50 E HN -0.116 8.228 8.360 0.131 0.095 0.458 51 H N -5.938 113.093 119.070 -0.064 0.000 3.207 51 H HA 0.214 4.757 4.556 -0.022 0.000 0.237 51 H C -0.164 175.127 175.328 -0.062 0.000 0.959 51 H CA 0.027 56.032 56.048 -0.072 0.000 1.091 51 H CB 2.670 32.348 29.762 -0.139 0.000 1.447 51 H HN -0.670 7.641 8.280 0.087 0.021 0.477 52 G N 0.045 108.834 108.800 -0.019 0.000 2.254 52 G HA2 -0.169 3.649 3.960 -0.237 0.000 0.253 52 G HA3 -0.169 3.895 3.960 -0.053 -0.136 0.253 52 G C -1.425 173.542 174.900 0.112 0.000 1.246 52 G CA 0.386 45.444 45.100 -0.069 0.000 0.946 52 G HN -0.534 7.720 8.290 -0.060 0.000 0.474 53 S N 4.326 120.064 115.700 0.064 0.000 2.626 53 S HA -0.068 4.430 4.470 0.047 0.000 0.257 53 S C 1.277 175.947 174.600 0.117 0.000 1.288 53 S CA -1.380 56.859 58.200 0.066 0.000 0.980 53 S CB 1.318 64.528 63.200 0.017 0.000 0.975 53 S HN -0.234 8.067 8.310 -0.015 0.000 0.577 54 D N -0.165 120.277 120.400 0.070 0.000 2.149 54 D HA -0.285 4.393 4.640 0.062 0.000 0.198 54 D C 1.924 178.265 176.300 0.069 0.000 0.990 54 D CA 3.729 57.765 54.000 0.061 0.000 0.839 54 D CB -0.481 40.340 40.800 0.034 0.000 0.948 54 D HN 0.473 8.870 8.370 0.045 0.000 0.460 55 S N 0.223 115.970 115.700 0.079 0.000 2.368 55 S HA -0.253 4.250 4.470 0.055 0.000 0.224 55 S C 1.861 176.545 174.600 0.140 0.000 1.029 55 S CA 2.868 61.118 58.200 0.083 0.000 0.988 55 S CB -0.229 63.011 63.200 0.067 0.000 0.838 55 S HN -0.129 8.204 8.310 0.071 0.019 0.462 56 F N 3.844 123.807 119.950 0.022 0.000 2.095 56 F HA -0.266 4.334 4.527 0.122 0.000 0.298 56 F C 1.733 177.585 175.800 0.086 0.000 1.104 56 F CA 3.148 61.167 58.000 0.033 0.000 1.232 56 F CB -0.131 38.808 39.000 -0.102 0.000 0.987 56 F HN -0.868 7.584 8.300 0.252 0.000 0.475 57 L N -3.367 117.846 121.223 -0.016 0.000 2.141 57 L HA -0.449 3.731 4.340 -0.266 0.000 0.209 57 L C 2.254 179.087 176.870 -0.061 0.000 1.094 57 L CA 2.428 57.211 54.840 -0.095 0.000 0.763 57 L CB -0.766 41.311 42.059 0.030 0.000 0.908 57 L HN -0.171 8.154 8.230 0.158 0.000 0.437 58 A N -0.501 122.311 122.820 -0.013 0.000 1.872 58 A HA -0.285 4.027 4.320 -0.014 0.000 0.214 58 A C 1.939 179.507 177.584 -0.028 0.000 1.187 58 A CA 3.048 55.079 52.037 -0.011 0.000 0.614 58 A CB -0.869 18.134 19.000 0.005 0.000 0.826 58 A HN -0.074 8.086 8.150 0.017 0.000 0.442 59 E N -3.095 117.092 120.200 -0.022 0.000 2.106 59 E HA -0.336 3.966 4.350 -0.080 0.000 0.192 59 E C 2.176 178.666 176.600 -0.183 0.000 0.984 59 E CA 2.641 58.990 56.400 -0.084 0.000 0.806 59 E CB 0.278 29.940 29.700 -0.064 0.000 0.750 59 E HN -0.513 7.856 8.360 0.015 0.000 0.458 60 H N -4.116 114.825 119.070 -0.215 0.000 2.551 60 H HA 0.164 4.685 4.556 -0.059 0.000 0.271 60 H C -0.108 175.174 175.328 -0.078 0.000 0.984 60 H CA -0.007 55.923 56.048 -0.198 0.000 1.164 60 H CB 0.950 30.380 29.762 -0.553 0.000 1.437 60 H HN -0.462 7.808 8.280 -0.017 0.000 0.550 61 K N -4.396 115.997 120.400 -0.012 0.000 3.096 61 K HA -0.348 4.023 4.320 -0.026 -0.067 0.266 61 K C -1.421 175.172 176.600 -0.012 0.000 1.043 61 K CA 1.022 57.299 56.287 -0.018 0.000 0.758 61 K CB -2.748 29.736 32.500 -0.027 0.000 1.260 61 K HN -0.391 7.669 8.250 -0.040 0.166 0.481 62 L N -4.936 116.262 121.223 -0.042 0.000 2.640 62 L HA 0.038 4.387 4.340 0.015 0.000 0.230 62 L C -0.085 176.791 176.870 0.010 0.000 1.123 62 L CA -0.983 53.846 54.840 -0.018 0.000 0.900 62 L CB 0.361 42.378 42.059 -0.069 0.000 1.146 62 L HN -0.544 7.536 8.230 -0.090 0.096 0.484 63 L N -3.719 117.505 121.223 0.003 0.000 2.466 63 L HA 0.078 4.439 4.340 0.036 0.000 0.257 63 L C 0.587 177.469 176.870 0.020 0.000 1.189 63 L CA 0.307 55.159 54.840 0.020 0.000 0.813 63 L CB 0.058 42.127 42.059 0.016 0.000 1.118 63 L HN -0.914 7.250 8.230 -0.015 0.057 0.471 64 G N -0.524 108.291 108.800 0.025 0.000 2.568 64 G HA2 -0.250 3.723 3.960 0.021 0.000 0.222 64 G HA3 -0.250 3.719 3.960 0.015 0.000 0.222 64 G C -0.728 174.188 174.900 0.027 0.000 1.321 64 G CA -0.589 44.524 45.100 0.022 0.000 0.893 64 G HN -0.073 8.235 8.290 0.031 0.000 0.569 65 N N 2.361 121.074 118.700 0.021 0.000 2.434 65 N HA -0.056 4.701 4.740 0.027 0.000 0.268 65 N C 0.968 176.494 175.510 0.025 0.000 1.256 65 N CA 0.367 53.431 53.050 0.023 0.000 0.914 65 N CB 0.168 38.665 38.487 0.016 0.000 1.088 65 N HN 0.090 8.479 8.380 0.016 0.000 0.478 66 I N 5.258 125.849 120.570 0.034 0.000 2.118 66 I HA -0.579 3.619 4.170 0.046 0.000 0.241 66 I C 1.305 177.438 176.117 0.027 0.000 1.070 66 I CA 4.427 65.751 61.300 0.040 0.000 1.327 66 I CB -0.248 37.783 38.000 0.051 0.000 1.034 66 I HN 0.567 8.800 8.210 0.038 0.000 0.405 67 K N -1.266 119.147 120.400 0.021 0.000 2.097 67 K HA -0.281 4.045 4.320 0.011 0.000 0.206 67 K C 1.477 178.081 176.600 0.006 0.000 1.049 67 K CA 2.873 59.167 56.287 0.012 0.000 0.933 67 K CB -1.400 31.106 32.500 0.010 0.000 0.717 67 K HN 0.186 8.450 8.250 0.023 0.000 0.442 68 N N -0.587 118.117 118.700 0.007 0.000 2.166 68 N HA -0.229 4.509 4.740 -0.002 0.000 0.186 68 N C 1.865 177.373 175.510 -0.003 0.000 1.019 68 N CA 2.873 55.923 53.050 0.001 0.000 0.856 68 N CB -0.250 38.238 38.487 0.002 0.000 0.993 68 N HN -0.203 8.183 8.380 0.011 0.000 0.426 69 V N -0.385 119.531 119.914 0.003 0.000 2.453 69 V HA -0.387 3.726 4.120 -0.011 0.000 0.247 69 V C 1.297 177.390 176.094 -0.002 0.000 1.048 69 V CA 3.158 65.459 62.300 0.000 0.000 1.049 69 V CB 0.227 32.059 31.823 0.016 0.000 0.672 69 V HN -0.268 7.847 8.190 0.010 0.081 0.457 70 A N -1.801 121.022 122.820 0.006 0.000 2.015 70 A HA -0.223 4.103 4.320 0.010 0.000 0.219 70 A C 0.816 178.396 177.584 -0.007 0.000 1.163 70 A CA 2.724 54.764 52.037 0.004 0.000 0.646 70 A CB -0.509 18.495 19.000 0.008 0.000 0.806 70 A HN -0.031 7.930 8.150 0.009 0.194 0.448 71 K N -5.719 114.675 120.400 -0.010 0.000 2.366 71 K HA -0.122 4.190 4.320 -0.014 0.000 0.198 71 K C 0.882 177.468 176.600 -0.024 0.000 1.044 71 K CA 1.754 58.032 56.287 -0.015 0.000 0.973 71 K CB 0.143 32.636 32.500 -0.013 0.000 0.767 71 K HN -0.561 7.652 8.250 -0.008 0.032 0.475 72 T N -1.415 113.120 114.554 -0.032 0.000 3.043 72 T HA -0.009 4.312 4.350 -0.049 0.000 0.272 72 T C -1.385 173.269 174.700 -0.077 0.000 0.990 72 T CA -0.926 61.142 62.100 -0.053 0.000 0.897 72 T CB 1.043 69.876 68.868 -0.057 0.000 1.111 72 T HN -0.623 7.448 8.240 -0.028 0.153 0.529 73 A N 2.802 125.592 122.820 -0.050 0.000 2.276 73 A HA 0.120 4.380 4.320 -0.099 0.000 0.300 73 A C -1.344 176.231 177.584 -0.015 0.000 1.235 73 A CA -0.586 51.428 52.037 -0.039 0.000 0.867 73 A CB 0.560 19.570 19.000 0.016 0.000 1.137 73 A HN -0.661 7.346 8.150 -0.030 0.126 0.527 74 N N 3.741 122.434 118.700 -0.012 0.000 2.509 74 N HA 0.046 4.792 4.740 0.009 0.000 0.287 74 N C 0.476 176.028 175.510 0.071 0.000 1.121 74 N CA -1.525 51.538 53.050 0.022 0.000 0.977 74 N CB 1.476 39.972 38.487 0.015 0.000 1.167 74 N HN 0.046 8.391 8.380 -0.059 0.000 0.476 75 K N 1.230 121.659 120.400 0.048 0.000 2.063 75 K HA -0.320 4.027 4.320 0.045 0.000 0.208 75 K C 1.281 177.927 176.600 0.077 0.000 1.048 75 K CA 3.044 59.359 56.287 0.046 0.000 0.928 75 K CB -0.512 31.994 32.500 0.010 0.000 0.713 75 K HN 0.540 8.807 8.250 0.028 0.000 0.442 76 D N -6.015 114.435 120.400 0.082 0.000 2.178 76 D HA -0.300 4.389 4.640 0.082 0.000 0.201 76 D C 1.668 178.048 176.300 0.133 0.000 0.980 76 D CA 3.484 57.541 54.000 0.095 0.000 0.842 76 D CB -0.946 39.901 40.800 0.078 0.000 0.948 76 D HN 0.532 8.943 8.370 0.068 0.000 0.472 77 H N 0.966 120.068 119.070 0.053 0.000 2.423 77 H HA -0.215 4.375 4.556 0.057 0.000 0.297 77 H C 2.131 177.521 175.328 0.102 0.000 1.075 77 H CA 3.311 59.395 56.048 0.059 0.000 1.342 77 H CB 0.156 29.934 29.762 0.028 0.000 1.395 77 H HN -0.700 7.696 8.280 0.218 0.014 0.530 78 L N -2.741 118.595 121.223 0.189 0.000 2.109 78 L HA -0.346 4.101 4.340 0.178 0.000 0.207 78 L C 1.839 178.827 176.870 0.197 0.000 1.086 78 L CA 2.746 57.690 54.840 0.173 0.000 0.760 78 L CB -0.377 41.773 42.059 0.152 0.000 0.910 78 L HN -0.793 7.440 8.230 0.206 0.121 0.437 79 V N -0.079 119.935 119.914 0.167 0.000 2.453 79 V HA -0.412 3.844 4.120 0.227 0.000 0.247 79 V C 1.827 178.116 176.094 0.325 0.000 1.048 79 V CA 4.597 67.029 62.300 0.220 0.000 1.049 79 V CB -0.632 31.270 31.823 0.132 0.000 0.672 79 V HN -0.206 8.063 8.190 0.132 0.000 0.457 80 T N 2.962 117.637 114.554 0.202 0.000 2.708 80 T HA -0.398 4.131 4.350 0.299 0.000 0.266 80 T C 1.340 176.174 174.700 0.223 0.000 1.037 80 T CA 5.473 67.687 62.100 0.190 0.000 1.146 80 T CB -0.519 68.350 68.868 0.001 0.000 0.865 80 T HN -0.427 7.896 8.240 0.138 0.000 0.435 81 A N 1.110 124.001 122.820 0.118 0.000 1.902 81 A HA -0.295 4.108 4.320 0.139 0.000 0.217 81 A C 1.260 179.016 177.584 0.287 0.000 1.181 81 A CA 2.787 54.906 52.037 0.136 0.000 0.623 81 A CB -0.770 18.229 19.000 -0.002 0.000 0.818 81 A HN -0.079 8.090 8.150 0.032 0.000 0.443 82 Y N -0.398 120.025 120.300 0.204 0.000 2.070 82 Y HA -0.521 4.080 4.550 0.086 0.000 0.280 82 Y C 1.515 177.552 175.900 0.229 0.000 1.148 82 Y CA 4.011 62.240 58.100 0.215 0.000 1.125 82 Y CB -0.061 38.613 38.460 0.358 0.000 0.975 82 Y HN -0.255 8.286 8.280 0.435 0.000 0.492 83 N N -2.206 116.658 118.700 0.274 0.000 2.142 83 N HA -0.330 4.454 4.740 0.073 0.000 0.186 83 N C 2.622 178.209 175.510 0.128 0.000 1.023 83 N CA 3.058 56.219 53.050 0.185 0.000 0.852 83 N CB -0.289 38.374 38.487 0.293 0.000 0.998 83 N HN -0.467 8.221 8.380 0.513 0.000 0.424 84 H N -0.191 118.925 119.070 0.076 0.000 2.457 84 H HA -0.160 4.436 4.556 0.067 0.000 0.294 84 H C 2.008 177.291 175.328 -0.075 0.000 1.064 84 H CA 2.760 58.849 56.048 0.068 0.000 1.330 84 H CB 0.366 30.249 29.762 0.201 0.000 1.395 84 H HN -0.241 8.311 8.280 0.453 0.000 0.541 85 L N 0.400 121.503 121.223 -0.200 0.000 1.989 85 L HA -0.354 3.523 4.340 -0.772 0.000 0.211 85 L C 1.173 177.723 176.870 -0.534 0.000 1.071 85 L CA 3.225 57.640 54.840 -0.707 0.000 0.749 85 L CB -0.647 40.661 42.059 -1.251 0.000 0.890 85 L HN -0.404 7.607 8.230 -0.135 0.139 0.431 86 F N -5.240 114.656 119.950 -0.090 0.000 2.259 86 F HA -0.296 4.419 4.527 0.313 0.000 0.298 86 F C 1.568 177.322 175.800 -0.077 0.000 1.088 86 F CA 2.885 60.912 58.000 0.044 0.000 1.358 86 F CB -0.522 38.483 39.000 0.009 0.000 1.040 86 F HN -0.843 7.136 8.300 -0.534 0.000 0.505 87 E N -1.493 118.732 120.200 0.041 0.000 2.150 87 E HA -0.180 4.173 4.350 0.005 0.000 0.193 87 E C 1.095 177.658 176.600 -0.062 0.000 0.985 87 E CA 2.198 58.586 56.400 -0.020 0.000 0.814 87 E CB 0.464 30.114 29.700 -0.084 0.000 0.752 87 E HN -0.616 7.640 8.360 0.024 0.119 0.466 88 T N -7.039 107.450 114.554 -0.108 0.000 3.040 88 T HA 0.119 4.413 4.350 -0.095 0.000 0.266 88 T C -0.725 173.817 174.700 -0.262 0.000 1.005 88 T CA -0.696 61.328 62.100 -0.127 0.000 0.906 88 T CB 0.802 69.638 68.868 -0.054 0.000 1.082 88 T HN -0.644 7.494 8.240 -0.130 0.024 0.531 89 K N -1.747 118.385 120.400 -0.448 0.000 3.069 89 K HA -0.481 2.903 4.320 -1.560 0.000 0.267 89 K C -0.233 175.790 176.600 -0.961 0.000 1.082 89 K CA 1.403 57.130 56.287 -0.933 0.000 0.782 89 K CB -2.501 29.672 32.500 -0.545 0.000 1.230 89 K HN -0.407 7.509 8.250 -0.350 0.124 0.488 90 R N -5.303 114.784 120.500 -0.688 0.000 2.293 90 R HA -0.251 3.923 4.340 -0.277 0.000 0.219 90 R C 0.793 176.856 176.300 -0.394 0.000 1.091 90 R CA 1.880 57.729 56.100 -0.418 0.000 1.004 90 R CB 0.174 30.319 30.300 -0.259 0.000 0.865 90 R HN -0.683 7.192 8.270 -0.622 0.022 0.469 91 F N -4.114 115.641 119.950 -0.325 0.000 2.403 91 F HA 0.281 4.775 4.527 -0.266 -0.126 0.320 91 F C -0.067 175.656 175.800 -0.128 0.000 1.176 91 F CA -2.489 55.357 58.000 -0.257 0.000 1.206 91 F CB 0.599 39.427 39.000 -0.286 0.000 1.235 91 F HN -0.670 6.887 8.300 -1.135 0.062 0.565 92 K N 0.000 120.516 120.400 0.193 0.000 2.780 92 K HA 0.000 4.406 4.320 0.143 0.000 0.191 92 K CA 0.000 56.350 56.287 0.105 0.000 0.838 92 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 92 K HN 0.000 8.229 8.250 0.139 0.105 0.543