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 1lre_1_A DATA FIRST_RESID 17 DATA SEQUENCE GEEFRMEKLN QLWEKAQRLH LPPVRLAELH ADLKIQERDE LAWKKLKLDG DATA SEQUENCE LDEDGEKEAR LIRNLNVILA KYGLDGKKDA R 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 17 G C 0.000 174.926 174.900 0.043 0.000 0.946 17 G CA 0.000 45.119 45.100 0.031 0.000 0.502 18 E N 0.024 120.259 120.200 0.059 0.000 2.393 18 E HA 0.193 4.595 4.350 0.088 0.000 0.265 18 E C -1.058 175.562 176.600 0.033 0.000 0.941 18 E CA -1.317 55.138 56.400 0.092 0.000 0.801 18 E CB 2.773 32.569 29.700 0.160 0.000 1.313 18 E HN -0.335 8.060 8.360 0.059 0.000 0.435 19 E N -1.631 118.585 120.200 0.027 0.000 2.236 19 E HA -0.269 3.900 4.350 -0.302 0.000 0.205 19 E C -0.359 175.769 176.600 -0.787 0.000 1.028 19 E CA 2.768 58.956 56.400 -0.354 0.000 0.827 19 E CB 0.199 29.707 29.700 -0.319 0.000 0.735 19 E HN 0.346 8.802 8.360 0.161 0.000 0.470 20 F N -4.976 114.956 119.950 -0.030 0.000 2.639 20 F HA 0.407 5.081 4.527 -0.077 -0.194 0.339 20 F C 0.819 176.615 175.800 -0.008 0.000 1.071 20 F CA -1.750 56.221 58.000 -0.049 0.000 0.994 20 F CB 2.410 41.373 39.000 -0.061 0.000 1.341 20 F HN -0.363 8.347 8.300 0.248 -0.260 0.498 21 R N -0.204 120.403 120.500 0.179 0.000 2.064 21 R HA -0.072 4.313 4.340 0.076 0.000 0.221 21 R C 0.497 176.861 176.300 0.107 0.000 1.136 21 R CA 1.692 57.854 56.100 0.104 0.000 0.980 21 R CB 0.377 30.723 30.300 0.077 0.000 0.876 21 R HN 0.317 8.714 8.270 0.212 0.000 0.437 22 M N -1.251 118.417 119.600 0.113 0.000 2.163 22 M HA 0.065 4.587 4.480 0.071 0.000 0.305 22 M C 1.160 177.509 176.300 0.081 0.000 1.166 22 M CA -0.531 54.819 55.300 0.083 0.000 1.132 22 M CB 0.579 33.223 32.600 0.072 0.000 1.413 22 M HN -0.685 7.682 8.290 0.129 0.000 0.478 23 E N 0.921 121.156 120.200 0.058 0.000 2.481 23 E HA -0.192 4.200 4.350 0.069 0.000 0.195 23 E C 1.261 177.876 176.600 0.025 0.000 1.047 23 E CA 2.261 58.692 56.400 0.050 0.000 0.867 23 E CB -0.188 29.536 29.700 0.040 0.000 0.858 23 E HN 0.578 8.969 8.360 0.052 0.000 0.513 24 K N -1.320 119.085 120.400 0.008 0.000 2.076 24 K HA -0.153 4.154 4.320 -0.022 0.000 0.204 24 K C 1.686 178.232 176.600 -0.090 0.000 1.051 24 K CA 2.546 58.816 56.287 -0.028 0.000 0.949 24 K CB -0.538 31.948 32.500 -0.023 0.000 0.726 24 K HN 0.120 8.326 8.250 0.022 0.057 0.443 25 L N -1.361 119.782 121.223 -0.134 0.000 2.131 25 L HA -0.265 3.785 4.340 -0.483 0.000 0.206 25 L C 2.150 178.801 176.870 -0.364 0.000 1.087 25 L CA 2.795 57.379 54.840 -0.426 0.000 0.767 25 L CB -0.690 41.092 42.059 -0.461 0.000 0.917 25 L HN -0.219 7.976 8.230 -0.059 0.000 0.441 26 N N -0.605 118.096 118.700 0.002 0.000 2.058 26 N HA -0.324 4.694 4.740 0.464 0.000 0.191 26 N C 2.355 177.940 175.510 0.125 0.000 1.037 26 N CA 3.498 56.676 53.050 0.213 0.000 0.848 26 N CB -0.461 38.142 38.487 0.193 0.000 1.021 26 N HN -0.523 7.882 8.380 0.042 0.000 0.422 27 Q N -0.027 119.798 119.800 0.042 0.000 2.124 27 Q HA -0.271 4.276 4.340 0.017 -0.197 0.202 27 Q C 2.927 178.916 176.000 -0.017 0.000 0.977 27 Q CA 2.964 58.773 55.803 0.010 0.000 0.850 27 Q CB 0.098 28.835 28.738 -0.002 0.000 0.901 27 Q HN -0.321 7.850 8.270 0.029 0.117 0.429 28 L N 0.677 121.872 121.223 -0.046 0.000 2.005 28 L HA -0.271 4.041 4.340 -0.046 0.000 0.207 28 L C 1.504 178.365 176.870 -0.014 0.000 1.072 28 L CA 4.322 59.128 54.840 -0.056 0.000 0.744 28 L CB 0.088 42.078 42.059 -0.114 0.000 0.895 28 L HN -0.233 7.955 8.230 -0.071 0.000 0.433 29 W N -0.800 120.363 121.300 -0.227 0.000 2.353 29 W HA -0.554 4.017 4.660 -0.149 0.000 0.319 29 W C 1.342 177.840 176.519 -0.035 0.000 1.207 29 W CA 2.919 60.195 57.345 -0.115 0.000 1.291 29 W CB 0.388 29.860 29.460 0.019 0.000 1.159 29 W HN 0.137 8.329 8.180 0.020 0.000 0.478 30 E N -1.667 118.413 120.200 -0.201 0.000 2.097 30 E HA -0.557 3.638 4.350 -0.538 -0.168 0.196 30 E C 2.037 178.458 176.600 -0.299 0.000 1.000 30 E CA 3.042 59.246 56.400 -0.326 0.000 0.804 30 E CB -1.312 28.336 29.700 -0.087 0.000 0.740 30 E HN -0.008 8.422 8.360 0.118 0.000 0.454 31 K N 0.193 120.481 120.400 -0.185 0.000 2.020 31 K HA -0.409 3.827 4.320 -0.138 0.000 0.212 31 K C 2.050 178.519 176.600 -0.219 0.000 1.050 31 K CA 2.879 59.073 56.287 -0.156 0.000 0.929 31 K CB -0.328 32.119 32.500 -0.089 0.000 0.714 31 K HN -0.301 7.870 8.250 -0.121 0.006 0.443 32 A N -1.650 121.016 122.820 -0.258 0.000 1.903 32 A HA -0.446 3.755 4.320 -0.198 0.000 0.219 32 A C 2.150 179.499 177.584 -0.391 0.000 1.191 32 A CA 3.179 55.034 52.037 -0.304 0.000 0.638 32 A CB -0.740 18.035 19.000 -0.375 0.000 0.823 32 A HN -0.282 7.669 8.150 -0.226 0.064 0.451 33 Q N -2.337 117.129 119.800 -0.557 0.000 2.135 33 Q HA -0.391 3.661 4.340 -0.480 0.000 0.204 33 Q C 3.219 178.950 176.000 -0.448 0.000 0.981 33 Q CA 2.969 58.465 55.803 -0.511 0.000 0.856 33 Q CB -0.102 28.299 28.738 -0.561 0.000 0.902 33 Q HN -0.259 7.526 8.270 -0.682 0.076 0.425 34 R N 0.405 120.665 120.500 -0.400 0.000 2.115 34 R HA -0.190 3.834 4.340 -0.526 0.000 0.230 34 R C 1.748 177.709 176.300 -0.564 0.000 1.111 34 R CA 2.064 57.895 56.100 -0.448 0.000 0.976 34 R CB -0.469 29.686 30.300 -0.241 0.000 0.870 34 R HN -0.253 7.695 8.270 -0.350 0.112 0.445 35 L N -3.861 117.180 121.223 -0.305 0.000 2.622 35 L HA -0.130 4.241 4.340 0.051 0.000 0.233 35 L C -0.510 176.378 176.870 0.030 0.000 1.156 35 L CA 0.612 55.408 54.840 -0.074 0.000 0.866 35 L CB -0.418 41.621 42.059 -0.034 0.000 0.980 35 L HN -0.437 7.492 8.230 -0.272 0.138 0.448 36 H N -8.136 110.892 119.070 -0.071 0.000 3.080 36 H HA -0.399 4.117 4.556 -0.066 0.000 0.254 36 H C -0.316 174.988 175.328 -0.040 0.000 1.179 36 H CA 0.882 56.897 56.048 -0.055 0.000 1.144 36 H CB -3.341 26.401 29.762 -0.033 0.000 1.261 36 H HN -0.480 7.243 8.280 -0.576 0.211 0.333 37 L N -0.956 120.275 121.223 0.015 0.000 2.517 37 L HA -0.169 4.214 4.340 0.072 0.000 0.294 37 L C -1.342 175.548 176.870 0.033 0.000 1.264 37 L CA 0.056 54.916 54.840 0.034 0.000 0.839 37 L CB -0.683 41.369 42.059 -0.011 0.000 1.098 37 L HN -0.822 7.327 8.230 -0.057 0.046 0.525 38 P HA 0.310 4.756 4.420 0.044 0.000 0.277 38 P C -1.150 176.182 177.300 0.052 0.000 1.276 38 P CA -1.832 61.299 63.100 0.051 0.000 0.788 38 P CB -0.887 30.848 31.700 0.059 0.000 1.114 39 P HA -0.179 4.282 4.420 0.069 0.000 0.213 39 P C 1.345 178.697 177.300 0.087 0.000 1.170 39 P CA 2.907 66.046 63.100 0.065 0.000 0.889 39 P CB -0.220 31.511 31.700 0.050 0.000 0.782 40 V N -0.841 119.120 119.914 0.078 0.000 2.370 40 V HA -0.350 3.819 4.120 0.083 0.000 0.252 40 V C 2.006 178.176 176.094 0.127 0.000 1.068 40 V CA 3.200 65.554 62.300 0.090 0.000 1.061 40 V CB -0.367 31.501 31.823 0.076 0.000 0.656 40 V HN -0.106 8.123 8.190 0.065 0.000 0.455 41 R N -2.224 118.356 120.500 0.133 0.000 2.066 41 R HA -0.283 4.213 4.340 0.261 0.000 0.232 41 R C 2.628 179.015 176.300 0.145 0.000 1.131 41 R CA 3.906 60.119 56.100 0.187 0.000 0.955 41 R CB -0.284 30.114 30.300 0.163 0.000 0.851 41 R HN -0.023 8.297 8.270 0.109 0.015 0.432 42 L N -2.477 118.824 121.223 0.129 0.000 2.456 42 L HA -0.215 4.255 4.340 0.216 0.000 0.224 42 L C 1.992 179.110 176.870 0.414 0.000 1.148 42 L CA 2.587 57.591 54.840 0.273 0.000 0.825 42 L CB -0.561 41.614 42.059 0.194 0.000 0.937 42 L HN -0.269 7.954 8.230 0.106 0.071 0.450 43 A N 0.894 123.854 122.820 0.234 0.000 1.861 43 A HA -0.242 4.158 4.320 0.133 0.000 0.212 43 A C 1.726 179.409 177.584 0.165 0.000 1.199 43 A CA 3.117 55.251 52.037 0.162 0.000 0.613 43 A CB -0.677 18.385 19.000 0.104 0.000 0.846 43 A HN 0.292 8.375 8.150 0.185 0.177 0.446 44 E N -0.829 119.478 120.200 0.179 0.000 2.077 44 E HA -0.353 4.087 4.350 0.149 0.000 0.193 44 E C 2.383 179.123 176.600 0.233 0.000 0.989 44 E CA 2.918 59.435 56.400 0.196 0.000 0.800 44 E CB 0.016 29.855 29.700 0.230 0.000 0.746 44 E HN -0.442 8.026 8.360 0.181 0.000 0.452 45 L N 0.092 121.449 121.223 0.224 0.000 1.989 45 L HA -0.368 4.113 4.340 0.235 0.000 0.211 45 L C 1.259 178.197 176.870 0.115 0.000 1.071 45 L CA 3.292 58.175 54.840 0.073 0.000 0.749 45 L CB -0.340 41.452 42.059 -0.446 0.000 0.890 45 L HN -0.073 8.279 8.230 0.202 0.000 0.431 46 H N -0.286 118.795 119.070 0.018 0.000 2.390 46 H HA -0.502 3.870 4.556 -0.305 0.000 0.298 46 H C 1.829 177.119 175.328 -0.064 0.000 1.106 46 H CA 4.188 60.083 56.048 -0.255 0.000 1.297 46 H CB 0.434 29.839 29.762 -0.596 0.000 1.375 46 H HN -0.322 8.035 8.280 0.321 0.116 0.509 47 A N -1.565 121.320 122.820 0.109 0.000 1.902 47 A HA -0.349 4.023 4.320 0.087 0.000 0.217 47 A C 2.128 179.742 177.584 0.050 0.000 1.181 47 A CA 3.294 55.380 52.037 0.082 0.000 0.623 47 A CB -0.900 18.154 19.000 0.091 0.000 0.818 47 A HN -0.042 8.107 8.150 0.149 0.091 0.443 48 D N -1.102 119.337 120.400 0.065 0.000 2.219 48 D HA -0.152 4.516 4.640 0.047 0.000 0.205 48 D C 2.464 178.762 176.300 -0.004 0.000 0.970 48 D CA 3.361 57.392 54.000 0.052 0.000 0.851 48 D CB 0.166 41.035 40.800 0.114 0.000 0.943 48 D HN -0.400 7.946 8.370 0.100 0.085 0.488 49 L N -0.745 120.441 121.223 -0.060 0.000 2.179 49 L HA -0.266 3.929 4.340 -0.242 0.000 0.208 49 L C 2.168 179.089 176.870 0.084 0.000 1.096 49 L CA 2.636 57.356 54.840 -0.199 0.000 0.779 49 L CB -0.130 41.558 42.059 -0.619 0.000 0.922 49 L HN 0.032 8.096 8.230 -0.054 0.133 0.443 50 K N -0.681 119.810 120.400 0.152 0.000 2.025 50 K HA -0.243 4.195 4.320 0.195 0.000 0.207 50 K C 2.559 179.197 176.600 0.063 0.000 1.049 50 K CA 2.245 58.600 56.287 0.113 0.000 0.933 50 K CB -0.513 31.980 32.500 -0.011 0.000 0.714 50 K HN -0.175 8.097 8.250 0.036 0.000 0.438 51 I N -1.356 119.237 120.570 0.038 0.000 2.226 51 I HA -0.304 3.883 4.170 0.029 0.000 0.245 51 I C 2.339 178.471 176.117 0.025 0.000 1.100 51 I CA 2.085 63.402 61.300 0.029 0.000 1.374 51 I CB -1.396 36.618 38.000 0.023 0.000 1.057 51 I HN 0.012 8.242 8.210 0.033 0.000 0.413 52 Q N -0.987 118.819 119.800 0.010 0.000 2.291 52 Q HA -0.288 4.045 4.340 -0.012 0.000 0.205 52 Q C 2.321 178.330 176.000 0.016 0.000 0.970 52 Q CA 2.681 58.478 55.803 -0.010 0.000 0.876 52 Q CB -0.496 28.211 28.738 -0.051 0.000 0.935 52 Q HN -0.153 8.013 8.270 0.005 0.107 0.455 53 E N 0.453 120.684 120.200 0.053 0.000 2.008 53 E HA -0.351 4.050 4.350 0.086 0.000 0.191 53 E C 1.809 178.461 176.600 0.085 0.000 0.986 53 E CA 3.055 59.514 56.400 0.098 0.000 0.807 53 E CB -0.087 29.733 29.700 0.200 0.000 0.766 53 E HN -0.190 7.963 8.360 0.062 0.245 0.450 54 R N -1.190 119.351 120.500 0.069 0.000 2.117 54 R HA -0.374 4.000 4.340 0.058 0.000 0.243 54 R C 2.382 178.729 176.300 0.078 0.000 1.143 54 R CA 3.396 59.532 56.100 0.060 0.000 0.968 54 R CB -0.173 30.153 30.300 0.042 0.000 0.863 54 R HN -0.246 8.063 8.270 0.065 0.000 0.444 55 D N -1.702 118.743 120.400 0.075 0.000 2.183 55 D HA -0.142 4.562 4.640 0.105 0.000 0.203 55 D C 2.762 179.161 176.300 0.164 0.000 0.969 55 D CA 3.349 57.407 54.000 0.095 0.000 0.842 55 D CB -0.703 40.123 40.800 0.044 0.000 0.957 55 D HN -0.129 8.262 8.370 0.058 0.014 0.484 56 E N -0.282 120.004 120.200 0.142 0.000 2.158 56 E HA -0.131 4.392 4.350 0.289 0.000 0.191 56 E C 2.505 179.277 176.600 0.286 0.000 0.982 56 E CA 2.742 59.279 56.400 0.228 0.000 0.823 56 E CB 0.167 29.942 29.700 0.125 0.000 0.766 56 E HN -0.289 7.900 8.360 0.097 0.230 0.468 57 L N -0.695 120.631 121.223 0.171 0.000 2.102 57 L HA -0.184 4.221 4.340 0.107 0.000 0.202 57 L C 1.959 178.883 176.870 0.089 0.000 1.076 57 L CA 3.267 58.175 54.840 0.113 0.000 0.761 57 L CB -0.437 41.666 42.059 0.074 0.000 0.921 57 L HN 0.098 8.411 8.230 0.138 0.000 0.444 58 A N -0.832 122.050 122.820 0.103 0.000 1.883 58 A HA -0.294 4.048 4.320 0.036 0.000 0.217 58 A C 1.801 179.440 177.584 0.092 0.000 1.186 58 A CA 3.118 55.202 52.037 0.078 0.000 0.624 58 A CB -0.918 18.137 19.000 0.091 0.000 0.822 58 A HN -0.099 8.118 8.150 0.111 0.000 0.444 59 W N -1.442 119.860 121.300 0.003 0.000 2.381 59 W HA -0.370 4.291 4.660 0.002 0.000 0.301 59 W C 1.427 177.947 176.519 0.002 0.000 1.205 59 W CA 3.679 61.026 57.345 0.002 0.000 1.285 59 W CB 0.100 29.561 29.460 0.002 0.000 1.133 59 W HN -0.263 8.013 8.180 0.345 0.111 0.521 60 K N -1.259 119.053 120.400 -0.146 0.000 2.160 60 K HA -0.520 3.193 4.320 -1.010 0.000 0.206 60 K C 2.594 178.927 176.600 -0.446 0.000 1.047 60 K CA 3.672 59.681 56.287 -0.463 0.000 0.930 60 K CB -0.525 31.943 32.500 -0.053 0.000 0.720 60 K HN -0.281 7.933 8.250 0.257 0.191 0.450 61 K N -0.461 119.777 120.400 -0.269 0.000 2.062 61 K HA -0.203 4.011 4.320 -0.176 0.000 0.205 61 K C 2.140 178.575 176.600 -0.275 0.000 1.051 61 K CA 2.141 58.305 56.287 -0.204 0.000 0.941 61 K CB -0.394 32.044 32.500 -0.104 0.000 0.719 61 K HN -0.421 7.577 8.250 -0.170 0.150 0.440 62 L N -0.803 120.211 121.223 -0.348 0.000 1.932 62 L HA -0.396 3.834 4.340 -0.184 0.000 0.217 62 L C 2.608 179.216 176.870 -0.437 0.000 1.077 62 L CA 3.462 58.104 54.840 -0.330 0.000 0.765 62 L CB -0.766 41.115 42.059 -0.297 0.000 0.888 62 L HN -0.228 7.703 8.230 -0.328 0.102 0.433 63 K N -1.091 118.807 120.400 -0.836 0.000 2.077 63 K HA -0.335 3.803 4.320 -0.302 0.000 0.213 63 K C 3.032 179.411 176.600 -0.369 0.000 1.051 63 K CA 2.779 58.701 56.287 -0.608 0.000 0.929 63 K CB -0.398 31.390 32.500 -1.186 0.000 0.715 63 K HN -0.199 7.158 8.250 -1.487 0.000 0.451 64 L N -1.066 119.920 121.223 -0.394 0.000 2.079 64 L HA -0.291 3.940 4.340 -0.181 0.000 0.210 64 L C 1.893 178.670 176.870 -0.154 0.000 1.081 64 L CA 2.572 57.279 54.840 -0.222 0.000 0.752 64 L CB -0.165 41.771 42.059 -0.205 0.000 0.896 64 L HN -0.298 7.606 8.230 -0.544 0.000 0.433 65 D N -3.191 117.113 120.400 -0.161 0.000 2.350 65 D HA 0.031 4.621 4.640 -0.083 0.000 0.213 65 D C 0.702 176.952 176.300 -0.084 0.000 1.031 65 D CA 0.401 54.339 54.000 -0.103 0.000 0.861 65 D CB 0.832 41.575 40.800 -0.096 0.000 0.926 65 D HN -0.419 7.713 8.370 -0.211 0.111 0.520 66 G N -0.824 107.916 108.800 -0.101 0.000 2.325 66 G HA2 -0.335 3.593 3.960 -0.053 0.000 0.248 66 G HA3 -0.335 3.600 3.960 -0.042 0.000 0.248 66 G C -0.497 174.378 174.900 -0.041 0.000 1.108 66 G CA 0.019 45.084 45.100 -0.058 0.000 0.881 66 G HN -0.134 7.866 8.290 -0.147 0.202 0.494 67 L N -1.826 119.363 121.223 -0.057 0.000 2.286 67 L HA 0.060 4.395 4.340 -0.008 0.000 0.203 67 L C 1.088 177.983 176.870 0.042 0.000 1.068 67 L CA 1.744 56.575 54.840 -0.016 0.000 0.811 67 L CB 0.502 42.536 42.059 -0.042 0.000 0.989 67 L HN -0.487 7.558 8.230 -0.110 0.118 0.467 68 D N -2.318 118.133 120.400 0.085 0.000 2.856 68 D HA -0.078 4.665 4.640 0.171 0.000 0.242 68 D C 0.752 177.127 176.300 0.125 0.000 1.226 68 D CA -0.451 53.661 54.000 0.187 0.000 0.855 68 D CB -1.127 39.947 40.800 0.455 0.000 1.065 68 D HN -0.020 8.366 8.370 0.026 0.000 0.462 69 E N -0.564 119.678 120.200 0.071 0.000 2.401 69 E HA -0.244 4.138 4.350 0.053 0.000 0.199 69 E C 0.421 177.052 176.600 0.052 0.000 1.023 69 E CA 2.186 58.617 56.400 0.052 0.000 0.859 69 E CB -0.333 29.385 29.700 0.030 0.000 0.780 69 E HN -0.283 7.996 8.360 0.054 0.113 0.523 70 D N -3.880 116.555 120.400 0.058 0.000 2.392 70 D HA 0.086 4.748 4.640 0.036 0.000 0.206 70 D C 0.523 176.852 176.300 0.048 0.000 1.046 70 D CA 0.115 54.142 54.000 0.045 0.000 0.865 70 D CB 0.826 41.650 40.800 0.039 0.000 0.969 70 D HN -0.376 7.963 8.370 0.070 0.074 0.509 71 G N -1.186 107.657 108.800 0.072 0.000 2.132 71 G HA2 -0.373 3.899 3.960 0.086 0.000 0.234 71 G HA3 -0.373 3.610 3.960 0.039 0.000 0.234 71 G C 0.107 175.025 174.900 0.031 0.000 0.989 71 G CA 0.513 45.648 45.100 0.058 0.000 0.676 71 G HN -0.532 7.759 8.290 0.097 0.057 0.522 72 E N 0.739 120.966 120.200 0.045 0.000 2.057 72 E HA -0.055 4.297 4.350 0.002 0.000 0.190 72 E C 1.362 177.972 176.600 0.016 0.000 0.969 72 E CA 1.236 57.649 56.400 0.022 0.000 0.812 72 E CB 0.188 29.907 29.700 0.032 0.000 0.777 72 E HN -0.148 8.223 8.360 0.066 0.029 0.455 73 K N -1.750 118.695 120.400 0.074 0.000 1.991 73 K HA -0.288 4.069 4.320 0.062 0.000 0.212 73 K C 2.151 178.681 176.600 -0.116 0.000 1.049 73 K CA 3.277 59.621 56.287 0.095 0.000 0.932 73 K CB -0.270 32.412 32.500 0.303 0.000 0.717 73 K HN -0.421 7.947 8.250 0.111 -0.052 0.441 74 E N -0.999 119.087 120.200 -0.190 0.000 2.209 74 E HA -0.385 2.923 4.350 -1.736 0.000 0.196 74 E C 1.598 177.932 176.600 -0.442 0.000 0.993 74 E CA 2.704 58.631 56.400 -0.788 0.000 0.819 74 E CB -0.343 29.155 29.700 -0.337 0.000 0.745 74 E HN -0.466 8.279 8.360 0.167 -0.285 0.477 75 A N -0.679 122.017 122.820 -0.206 0.000 1.902 75 A HA -0.279 3.954 4.320 -0.146 0.000 0.217 75 A C 1.753 179.248 177.584 -0.147 0.000 1.181 75 A CA 2.941 54.892 52.037 -0.144 0.000 0.623 75 A CB -0.855 18.102 19.000 -0.071 0.000 0.818 75 A HN -0.111 7.837 8.150 -0.123 0.128 0.443 76 R N -1.013 119.406 120.500 -0.135 0.000 2.105 76 R HA -0.331 3.963 4.340 -0.077 0.000 0.239 76 R C 2.332 178.549 176.300 -0.139 0.000 1.135 76 R CA 3.317 59.354 56.100 -0.105 0.000 0.967 76 R CB -0.163 30.093 30.300 -0.073 0.000 0.861 76 R HN -0.444 7.752 8.270 -0.124 0.000 0.442 77 L N -2.409 118.678 121.223 -0.228 0.000 2.093 77 L HA -0.207 4.184 4.340 -0.168 -0.152 0.208 77 L C 2.371 179.126 176.870 -0.191 0.000 1.085 77 L CA 2.852 57.549 54.840 -0.238 0.000 0.755 77 L CB -0.330 41.471 42.059 -0.429 0.000 0.904 77 L HN -0.778 7.164 8.230 -0.302 0.106 0.435 78 I N -0.969 119.481 120.570 -0.199 0.000 2.202 78 I HA -0.574 3.515 4.170 -0.136 0.000 0.242 78 I C 1.844 177.903 176.117 -0.095 0.000 1.091 78 I CA 4.095 65.312 61.300 -0.140 0.000 1.368 78 I CB -0.443 37.477 38.000 -0.133 0.000 1.058 78 I HN -0.938 7.022 8.210 -0.238 0.107 0.410 79 R N -1.209 119.239 120.500 -0.087 0.000 2.096 79 R HA -0.406 3.901 4.340 -0.054 0.000 0.235 79 R C 2.654 178.922 176.300 -0.054 0.000 1.127 79 R CA 4.001 60.064 56.100 -0.061 0.000 0.968 79 R CB -0.419 29.848 30.300 -0.055 0.000 0.861 79 R HN -0.066 8.144 8.270 -0.100 0.000 0.440 80 N N 0.298 118.962 118.700 -0.060 0.000 2.106 80 N HA -0.241 4.482 4.740 -0.030 0.000 0.188 80 N C 1.811 177.300 175.510 -0.035 0.000 1.029 80 N CA 3.424 56.449 53.050 -0.042 0.000 0.848 80 N CB -0.432 38.026 38.487 -0.049 0.000 1.007 80 N HN -0.168 8.156 8.380 -0.077 0.010 0.423 81 L N 0.169 121.361 121.223 -0.053 0.000 2.083 81 L HA -0.309 4.013 4.340 -0.031 0.000 0.209 81 L C 1.778 178.635 176.870 -0.023 0.000 1.083 81 L CA 3.186 58.001 54.840 -0.041 0.000 0.752 81 L CB -0.980 41.040 42.059 -0.065 0.000 0.899 81 L HN 0.139 8.325 8.230 -0.074 0.000 0.433 82 N N -0.859 117.821 118.700 -0.034 0.000 2.331 82 N HA -0.206 4.519 4.740 -0.024 0.000 0.180 82 N C 2.861 178.351 175.510 -0.032 0.000 1.019 82 N CA 3.055 56.087 53.050 -0.030 0.000 0.881 82 N CB -0.209 38.256 38.487 -0.038 0.000 0.972 82 N HN -0.220 8.041 8.380 -0.046 0.091 0.435 83 V N 1.360 121.255 119.914 -0.032 0.000 2.307 83 V HA -0.418 3.666 4.120 -0.060 0.000 0.245 83 V C 1.770 177.829 176.094 -0.058 0.000 1.045 83 V CA 4.007 66.280 62.300 -0.046 0.000 1.024 83 V CB -0.381 31.423 31.823 -0.031 0.000 0.651 83 V HN -0.132 7.906 8.190 -0.031 0.134 0.449 84 I N -0.546 120.036 120.570 0.019 0.000 2.142 84 I HA -0.552 3.710 4.170 0.153 0.000 0.240 84 I C 2.005 178.212 176.117 0.149 0.000 1.078 84 I CA 4.789 66.185 61.300 0.159 0.000 1.343 84 I CB 0.006 38.142 38.000 0.227 0.000 1.046 84 I HN -0.196 8.029 8.210 0.025 0.000 0.405 85 L N -2.469 118.817 121.223 0.105 0.000 2.261 85 L HA -0.409 4.024 4.340 0.156 0.000 0.216 85 L C 1.529 178.398 176.870 -0.001 0.000 1.114 85 L CA 2.736 57.625 54.840 0.082 0.000 0.777 85 L CB -0.851 41.229 42.059 0.034 0.000 0.910 85 L HN -0.075 8.197 8.230 0.069 0.000 0.440 86 A N -2.096 120.684 122.820 -0.066 0.000 2.021 86 A HA -0.173 4.107 4.320 -0.067 0.000 0.216 86 A C 0.720 178.182 177.584 -0.203 0.000 1.163 86 A CA 2.404 54.380 52.037 -0.102 0.000 0.676 86 A CB -0.566 18.381 19.000 -0.089 0.000 0.818 86 A HN -0.184 7.679 8.150 -0.059 0.251 0.453 87 K N -3.851 116.301 120.400 -0.413 0.000 2.365 87 K HA -0.158 3.899 4.320 -0.437 0.000 0.197 87 K C 0.989 177.084 176.600 -0.841 0.000 1.042 87 K CA 1.962 57.806 56.287 -0.740 0.000 0.987 87 K CB 0.797 32.580 32.500 -1.195 0.000 0.779 87 K HN -0.303 7.590 8.250 -0.387 0.125 0.484 88 Y N -5.865 114.443 120.300 0.014 0.000 2.563 88 Y HA 0.100 4.660 4.550 0.017 0.000 0.250 88 Y C -0.483 175.419 175.900 0.004 0.000 1.126 88 Y CA -1.644 56.465 58.100 0.014 0.000 1.231 88 Y CB 0.360 38.832 38.460 0.020 0.000 1.288 88 Y HN -0.296 7.659 8.280 -0.311 0.138 0.537 89 G N 0.242 109.085 108.800 0.071 0.000 2.402 89 G HA2 -0.381 3.711 3.960 0.022 0.000 0.300 89 G HA3 -0.381 3.600 3.960 0.035 0.000 0.300 89 G C 0.668 175.610 174.900 0.069 0.000 0.987 89 G CA 1.281 46.409 45.100 0.047 0.000 0.881 89 G HN -0.314 7.910 8.290 -0.008 0.061 0.512 90 L N -3.985 117.303 121.223 0.108 0.000 2.201 90 L HA -0.171 4.201 4.340 0.054 0.000 0.212 90 L C -0.336 176.553 176.870 0.032 0.000 1.105 90 L CA 1.652 56.535 54.840 0.070 0.000 0.775 90 L CB 0.401 42.514 42.059 0.090 0.000 0.913 90 L HN -0.669 7.636 8.230 0.162 0.022 0.440 91 D N -5.289 115.129 120.400 0.030 0.000 3.629 91 D HA 0.112 4.756 4.640 0.008 0.000 0.306 91 D C -1.025 175.278 176.300 0.006 0.000 1.431 91 D CA 0.151 54.157 54.000 0.011 0.000 0.748 91 D CB 0.257 41.059 40.800 0.004 0.000 1.315 91 D HN -0.441 7.927 8.370 0.041 0.027 0.667 92 G N -1.849 106.955 108.800 0.007 0.000 2.659 92 G HA2 0.150 4.107 3.960 -0.005 0.000 0.296 92 G HA3 0.150 4.107 3.960 -0.005 0.000 0.296 92 G C -1.770 173.129 174.900 -0.003 0.000 1.369 92 G CA -0.434 44.665 45.100 -0.002 0.000 0.937 92 G HN -0.746 7.552 8.290 0.013 0.000 0.485 93 K N 2.016 122.412 120.400 -0.006 0.000 2.268 93 K HA 0.095 4.413 4.320 -0.003 0.000 0.276 93 K C -0.410 176.185 176.600 -0.008 0.000 1.080 93 K CA 0.163 56.447 56.287 -0.005 0.000 0.910 93 K CB -0.731 31.766 32.500 -0.006 0.000 1.163 93 K HN 0.184 8.429 8.250 -0.008 0.000 0.465 94 K N 2.951 123.347 120.400 -0.008 0.000 2.481 94 K HA 0.115 4.427 4.320 -0.013 0.000 0.210 94 K C -0.392 176.203 176.600 -0.008 0.000 1.161 94 K CA -0.385 55.895 56.287 -0.011 0.000 1.023 94 K CB 0.374 32.865 32.500 -0.016 0.000 0.971 94 K HN 0.302 8.549 8.250 -0.005 0.000 0.577 95 D N 1.847 122.244 120.400 -0.005 0.000 2.383 95 D HA -0.013 4.625 4.640 -0.004 0.000 0.252 95 D C -0.275 176.023 176.300 -0.004 0.000 1.166 95 D CA 0.671 54.669 54.000 -0.003 0.000 0.879 95 D CB 0.426 41.225 40.800 -0.001 0.000 1.164 95 D HN -0.257 8.110 8.370 -0.004 0.000 0.462 96 A N 3.353 126.171 122.820 -0.005 0.000 2.500 96 A HA 0.170 4.487 4.320 -0.005 0.000 0.267 96 A C -0.528 177.054 177.584 -0.004 0.000 1.290 96 A CA 0.378 52.413 52.037 -0.005 0.000 0.928 96 A CB 0.327 19.324 19.000 -0.005 0.000 1.066 96 A HN 0.323 8.470 8.150 -0.005 0.000 0.516 97 R N 0.000 120.498 120.500 -0.003 0.000 0.000 97 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 97 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 97 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 97 R HN 0.000 8.191 8.270 -0.003 0.077 0.000