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 1b1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEFPSLL KGGSTLDELF DATA SEQUENCE EELDKNGDGE VSFEEFQVLV KKISQ 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 K HA 0.000 4.345 4.320 0.042 0.000 0.000 1 K C 0.000 176.653 176.600 0.088 0.000 0.000 1 K CA 0.000 56.322 56.287 0.058 0.000 0.000 1 K CB 0.000 32.527 32.500 0.045 0.000 0.000 2 S N 4.373 120.121 115.700 0.080 0.000 2.600 2 S HA 0.186 4.704 4.470 0.080 0.000 0.265 2 S C -0.221 174.455 174.600 0.126 0.000 1.325 2 S CA -1.584 56.669 58.200 0.088 0.000 1.002 2 S CB -0.347 62.894 63.200 0.068 0.000 0.921 2 S HN 0.002 8.351 8.310 0.065 0.000 0.554 3 P HA -0.376 4.179 4.420 0.225 0.000 0.218 3 P C 1.522 178.928 177.300 0.177 0.000 1.165 3 P CA 3.104 66.310 63.100 0.177 0.000 0.922 3 P CB -0.026 31.762 31.700 0.146 0.000 0.794 4 E N -5.486 114.785 120.200 0.118 0.000 2.267 4 E HA -0.294 4.104 4.350 0.080 0.000 0.197 4 E C 1.766 178.424 176.600 0.097 0.000 0.998 4 E CA 2.922 59.375 56.400 0.089 0.000 0.830 4 E CB -0.816 28.920 29.700 0.060 0.000 0.751 4 E HN 0.498 8.916 8.360 0.097 0.000 0.491 5 E N -1.775 118.493 120.200 0.114 0.000 2.021 5 E HA -0.199 4.206 4.350 0.092 0.000 0.189 5 E C 2.459 179.164 176.600 0.175 0.000 0.980 5 E CA 2.012 58.482 56.400 0.117 0.000 0.803 5 E CB 0.163 29.923 29.700 0.100 0.000 0.766 5 E HN -0.207 8.050 8.360 0.121 0.175 0.449 6 L N -0.410 120.960 121.223 0.246 0.000 2.131 6 L HA -0.382 4.174 4.340 0.360 0.000 0.210 6 L C 2.071 179.187 176.870 0.411 0.000 1.092 6 L CA 3.046 58.109 54.840 0.371 0.000 0.759 6 L CB -0.493 41.840 42.059 0.457 0.000 0.903 6 L HN 0.139 8.503 8.230 0.224 0.000 0.435 7 K N -0.440 120.180 120.400 0.367 0.000 2.063 7 K HA -0.312 4.185 4.320 0.294 0.000 0.208 7 K C 2.527 179.203 176.600 0.126 0.000 1.048 7 K CA 3.233 59.645 56.287 0.209 0.000 0.928 7 K CB -0.706 31.815 32.500 0.034 0.000 0.713 7 K HN 0.549 8.982 8.250 0.317 0.007 0.442 8 G N -2.154 106.715 108.800 0.116 0.000 2.430 8 G HA2 -0.119 3.871 3.960 0.050 0.000 0.216 8 G HA3 -0.119 3.884 3.960 0.072 0.000 0.216 8 G C 1.606 176.576 174.900 0.116 0.000 1.146 8 G CA 1.610 46.760 45.100 0.084 0.000 0.793 8 G HN -0.250 7.989 8.290 0.136 0.133 0.537 9 I N 3.044 123.715 120.570 0.169 0.000 2.090 9 I HA -0.388 3.948 4.170 0.277 0.000 0.236 9 I C 1.048 177.250 176.117 0.142 0.000 1.064 9 I CA 2.246 63.676 61.300 0.216 0.000 1.324 9 I CB -1.049 37.087 38.000 0.227 0.000 1.044 9 I HN 0.141 8.386 8.210 0.184 0.076 0.399 10 F N 0.394 120.328 119.950 -0.027 0.000 2.063 10 F HA -0.588 3.736 4.527 -0.339 0.000 0.298 10 F C 1.645 177.434 175.800 -0.017 0.000 1.109 10 F CA 4.385 62.261 58.000 -0.206 0.000 1.212 10 F CB 0.017 38.817 39.000 -0.334 0.000 0.973 10 F HN 0.386 8.693 8.300 0.191 0.107 0.480 11 E N -1.009 119.171 120.200 -0.033 0.000 2.038 11 E HA -0.504 3.856 4.350 0.017 0.000 0.195 11 E C 2.242 178.762 176.600 -0.133 0.000 1.000 11 E CA 3.392 59.775 56.400 -0.028 0.000 0.803 11 E CB -0.383 29.355 29.700 0.063 0.000 0.750 11 E HN -0.587 7.883 8.360 0.183 0.000 0.448 12 K N -0.878 119.475 120.400 -0.079 0.000 2.009 12 K HA -0.345 3.903 4.320 -0.119 0.000 0.210 12 K C 2.898 179.386 176.600 -0.186 0.000 1.049 12 K CA 3.107 59.319 56.287 -0.125 0.000 0.929 12 K CB -0.039 32.384 32.500 -0.128 0.000 0.714 12 K HN -0.817 7.423 8.250 -0.017 0.000 0.440 13 Y N -2.546 117.618 120.300 -0.226 0.000 2.314 13 Y HA -0.335 4.136 4.550 -0.130 0.000 0.293 13 Y C 2.381 178.108 175.900 -0.288 0.000 1.129 13 Y CA 2.985 60.956 58.100 -0.215 0.000 1.201 13 Y CB -0.069 38.286 38.460 -0.175 0.000 0.999 13 Y HN -0.435 7.939 8.280 0.157 0.000 0.541 14 A N -1.757 120.839 122.820 -0.374 0.000 2.024 14 A HA -0.279 3.959 4.320 -0.270 -0.080 0.220 14 A C -0.158 177.358 177.584 -0.114 0.000 1.164 14 A CA 2.302 54.132 52.037 -0.345 0.000 0.643 14 A CB -0.571 18.086 19.000 -0.571 0.000 0.806 14 A HN 0.492 8.170 8.150 -0.606 0.109 0.451 15 A N -6.326 116.430 122.820 -0.107 0.000 2.370 15 A HA 0.071 4.573 4.320 -0.032 -0.202 0.238 15 A C 0.176 177.722 177.584 -0.063 0.000 1.289 15 A CA -0.468 51.532 52.037 -0.062 0.000 0.885 15 A CB -0.471 18.493 19.000 -0.060 0.000 0.961 15 A HN -0.707 7.225 8.150 -0.148 0.129 0.499 16 K N -1.494 118.872 120.400 -0.057 0.000 1.985 16 K HA -0.206 4.064 4.320 -0.082 0.000 0.210 16 K C 1.222 177.808 176.600 -0.023 0.000 1.047 16 K CA 2.443 58.702 56.287 -0.047 0.000 0.932 16 K CB 0.439 32.933 32.500 -0.010 0.000 0.716 16 K HN 0.011 8.127 8.250 -0.050 0.104 0.439 17 E N -2.542 117.657 120.200 -0.003 0.000 4.416 17 E HA 0.049 4.397 4.350 -0.002 0.000 0.416 17 E C 1.364 177.966 176.600 0.003 0.000 1.099 17 E CA -0.251 56.151 56.400 0.003 0.000 2.560 17 E CB 0.037 29.745 29.700 0.014 0.000 1.873 17 E HN -0.420 8.295 8.360 0.004 -0.353 0.726 18 G N -2.630 106.176 108.800 0.009 0.000 2.446 18 G HA2 -0.228 3.735 3.960 0.005 0.000 0.217 18 G HA3 -0.228 3.740 3.960 0.013 0.000 0.217 18 G C -0.512 174.396 174.900 0.014 0.000 1.168 18 G CA 0.674 45.780 45.100 0.010 0.000 0.771 18 G HN 0.236 8.534 8.290 0.012 0.000 0.551 19 D N 1.062 121.476 120.400 0.023 0.000 2.304 19 D HA 0.165 4.822 4.640 0.029 0.000 0.250 19 D C -0.711 175.604 176.300 0.025 0.000 1.107 19 D CA -2.937 51.082 54.000 0.031 0.000 0.885 19 D CB 1.544 42.373 40.800 0.049 0.000 1.192 19 D HN -0.527 8.348 8.370 0.026 -0.489 0.436 20 P HA 0.022 4.443 4.420 0.001 0.000 0.235 20 P C -1.164 176.161 177.300 0.042 0.000 1.177 20 P CA 0.983 64.094 63.100 0.019 0.000 0.785 20 P CB 0.803 32.513 31.700 0.017 0.000 0.885 21 N N -3.858 114.890 118.700 0.080 0.000 2.445 21 N HA 0.026 4.866 4.740 0.167 0.000 0.204 21 N C -1.446 174.213 175.510 0.250 0.000 1.098 21 N CA 0.310 53.448 53.050 0.147 0.000 0.859 21 N CB 2.617 41.172 38.487 0.112 0.000 1.249 21 N HN -0.043 8.828 8.380 0.073 -0.447 0.462 22 Q N -2.127 117.790 119.800 0.195 0.000 2.215 22 Q HA 0.256 4.922 4.340 0.387 -0.094 0.256 22 Q C -0.334 175.784 176.000 0.196 0.000 0.972 22 Q CA -0.951 55.003 55.803 0.252 0.000 0.889 22 Q CB 2.195 31.040 28.738 0.177 0.000 1.281 22 Q HN -0.251 8.713 8.270 0.130 -0.616 0.456 23 L N 4.308 125.688 121.223 0.262 0.000 2.268 23 L HA 0.148 4.680 4.340 0.100 -0.132 0.289 23 L C -0.537 176.508 176.870 0.291 0.000 1.064 23 L CA -0.795 54.168 54.840 0.204 0.000 0.824 23 L CB 0.020 42.237 42.059 0.263 0.000 1.202 23 L HN 0.834 9.164 8.230 0.374 0.124 0.433 24 S N 5.592 121.422 115.700 0.217 0.000 2.584 24 S HA 0.038 4.686 4.470 0.296 0.000 0.270 24 S C 0.682 175.401 174.600 0.199 0.000 1.346 24 S CA -0.192 58.137 58.200 0.215 0.000 1.018 24 S CB 0.613 63.871 63.200 0.097 0.000 0.899 24 S HN 0.942 9.787 8.310 0.145 -0.448 0.542 25 K N 3.973 124.304 120.400 -0.116 0.000 2.020 25 K HA -0.477 3.346 4.320 -0.828 0.000 0.212 25 K C 1.686 178.151 176.600 -0.225 0.000 1.050 25 K CA 4.643 60.533 56.287 -0.662 0.000 0.929 25 K CB -0.163 31.623 32.500 -1.189 0.000 0.714 25 K HN 0.483 8.669 8.250 -0.106 0.000 0.443 26 E N -4.571 115.549 120.200 -0.133 0.000 2.516 26 E HA -0.187 4.127 4.350 -0.061 0.000 0.199 26 E C 1.516 178.120 176.600 0.007 0.000 1.069 26 E CA 1.977 58.344 56.400 -0.054 0.000 0.876 26 E CB -0.616 29.056 29.700 -0.046 0.000 0.843 26 E HN 0.196 8.469 8.360 -0.145 0.000 0.530 27 E N 0.152 120.378 120.200 0.042 0.000 2.166 27 E HA -0.085 4.308 4.350 0.072 0.000 0.192 27 E C 1.841 178.502 176.600 0.101 0.000 0.967 27 E CA 1.581 58.028 56.400 0.078 0.000 0.840 27 E CB 0.547 30.297 29.700 0.084 0.000 0.795 27 E HN -0.322 7.838 8.360 0.046 0.228 0.470 28 L N 0.794 122.091 121.223 0.124 0.000 2.043 28 L HA -0.423 3.991 4.340 0.124 0.000 0.212 28 L C 1.209 178.126 176.870 0.079 0.000 1.075 28 L CA 3.058 57.977 54.840 0.132 0.000 0.752 28 L CB -0.348 41.848 42.059 0.229 0.000 0.891 28 L HN 0.301 8.619 8.230 0.147 0.000 0.432 29 K N -0.687 119.747 120.400 0.057 0.000 2.013 29 K HA -0.454 3.888 4.320 0.036 0.000 0.225 29 K C 1.717 178.354 176.600 0.061 0.000 1.056 29 K CA 3.103 59.416 56.287 0.043 0.000 0.971 29 K CB -0.958 31.555 32.500 0.023 0.000 0.731 29 K HN -0.718 7.552 8.250 0.045 0.007 0.450 30 L N -4.245 117.028 121.223 0.083 0.000 2.012 30 L HA -0.290 4.110 4.340 0.101 0.000 0.210 30 L C 2.008 178.949 176.870 0.119 0.000 1.073 30 L CA 3.205 58.118 54.840 0.122 0.000 0.748 30 L CB -1.131 41.025 42.059 0.162 0.000 0.891 30 L HN -0.764 7.514 8.230 0.080 0.000 0.431 31 L N -1.015 120.230 121.223 0.037 0.000 1.978 31 L HA -0.545 3.232 4.340 -0.937 0.000 0.218 31 L C 2.205 179.047 176.870 -0.046 0.000 1.075 31 L CA 3.187 57.838 54.840 -0.315 0.000 0.767 31 L CB -0.319 41.572 42.059 -0.278 0.000 0.890 31 L HN -0.902 7.387 8.230 0.097 0.000 0.434 32 L N -3.391 117.875 121.223 0.072 0.000 2.012 32 L HA -0.553 3.995 4.340 0.347 0.000 0.210 32 L C 2.459 179.421 176.870 0.153 0.000 1.073 32 L CA 3.175 58.115 54.840 0.166 0.000 0.748 32 L CB -0.546 41.556 42.059 0.072 0.000 0.891 32 L HN 0.213 8.467 8.230 0.041 0.000 0.431 33 Q N -0.705 119.151 119.800 0.093 0.000 2.030 33 Q HA -0.351 4.033 4.340 0.072 0.000 0.204 33 Q C 2.306 178.350 176.000 0.074 0.000 0.986 33 Q CA 3.081 58.930 55.803 0.077 0.000 0.843 33 Q CB 0.040 28.818 28.738 0.067 0.000 0.904 33 Q HN 0.170 8.487 8.270 0.078 0.000 0.420 34 T N -0.156 114.447 114.554 0.082 0.000 2.701 34 T HA -0.227 4.163 4.350 0.067 0.000 0.263 34 T C 1.379 176.091 174.700 0.019 0.000 1.040 34 T CA 3.650 65.796 62.100 0.077 0.000 1.147 34 T CB 0.156 69.121 68.868 0.162 0.000 0.865 34 T HN 0.225 8.521 8.240 0.094 0.000 0.426 35 E N -1.886 118.302 120.200 -0.021 0.000 2.340 35 E HA 0.058 4.285 4.350 -0.204 0.000 0.198 35 E C 0.288 176.643 176.600 -0.409 0.000 0.961 35 E CA 0.441 56.697 56.400 -0.241 0.000 0.905 35 E CB 1.220 30.694 29.700 -0.376 0.000 0.884 35 E HN 0.151 8.524 8.360 0.021 0.000 0.491 36 F N -3.248 116.694 119.950 -0.013 0.000 2.791 36 F HA 0.473 5.000 4.527 0.001 0.000 0.316 36 F C -2.132 173.666 175.800 -0.003 0.000 1.134 36 F CA -0.743 57.254 58.000 -0.006 0.000 1.222 36 F CB 0.167 39.162 39.000 -0.009 0.000 1.034 36 F HN -0.071 8.255 8.300 0.233 0.114 0.516 37 P HA -0.157 4.318 4.420 0.092 0.000 0.215 37 P C 0.292 177.633 177.300 0.068 0.000 1.157 37 P CA 2.350 65.501 63.100 0.084 0.000 0.863 37 P CB -0.420 31.311 31.700 0.052 0.000 0.787 38 S N -2.095 113.636 115.700 0.052 0.000 2.414 38 S HA -0.117 4.374 4.470 0.035 0.000 0.227 38 S C 1.193 175.826 174.600 0.056 0.000 1.022 38 S CA 0.946 59.170 58.200 0.041 0.000 0.958 38 S CB -0.392 62.821 63.200 0.023 0.000 0.797 38 S HN 0.046 8.381 8.310 0.041 0.000 0.493 39 L N -0.287 120.992 121.223 0.092 0.000 2.141 39 L HA -0.147 4.244 4.340 0.085 0.000 0.209 39 L C 1.083 178.010 176.870 0.095 0.000 1.094 39 L CA 1.287 56.200 54.840 0.121 0.000 0.763 39 L CB -0.207 41.998 42.059 0.242 0.000 0.908 39 L HN -0.556 7.653 8.230 0.106 0.084 0.437 40 L N -1.212 120.063 121.223 0.087 0.000 2.697 40 L HA -0.087 4.264 4.340 0.020 0.000 0.239 40 L C -0.341 176.544 176.870 0.025 0.000 1.430 40 L CA -0.620 54.244 54.840 0.040 0.000 1.193 40 L CB -2.495 39.584 42.059 0.035 0.000 1.516 40 L HN -0.511 7.775 8.230 0.113 0.013 0.439 41 K N 1.523 121.936 120.400 0.022 0.000 2.199 41 K HA -0.104 4.224 4.320 0.014 0.000 0.226 41 K C -0.230 176.372 176.600 0.003 0.000 1.237 41 K CA 0.106 56.401 56.287 0.013 0.000 1.170 41 K CB -2.365 30.143 32.500 0.013 0.000 1.418 41 K HN 0.039 8.208 8.250 0.029 0.099 0.255 42 G N 0.256 109.057 108.800 0.001 0.000 2.947 42 G HA2 0.152 4.108 3.960 -0.006 0.000 0.293 42 G HA3 0.152 4.106 3.960 -0.011 0.000 0.293 42 G C -0.870 174.028 174.900 -0.003 0.000 1.243 42 G CA -0.234 44.863 45.100 -0.005 0.000 0.802 42 G HN -0.206 8.034 8.290 0.005 0.053 0.560 43 G N -1.237 107.560 108.800 -0.006 0.000 2.780 43 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.198 43 G HA3 -0.060 3.898 3.960 -0.004 0.000 0.198 43 G C -0.087 174.811 174.900 -0.004 0.000 1.067 43 G CA 0.143 45.241 45.100 -0.004 0.000 0.765 43 G HN -0.088 8.196 8.290 -0.009 0.000 0.581 44 S N 3.319 119.014 115.700 -0.008 0.000 2.810 44 S HA -0.223 4.370 4.470 -0.004 -0.125 0.329 44 S C 0.299 174.897 174.600 -0.003 0.000 1.231 44 S CA 1.120 59.316 58.200 -0.007 0.000 1.042 44 S CB 0.333 63.523 63.200 -0.015 0.000 0.756 44 S HN -0.254 8.050 8.310 -0.011 0.000 0.504 45 T N 5.584 120.139 114.554 0.001 0.000 2.874 45 T HA 0.238 4.589 4.350 0.003 0.000 0.281 45 T C 0.904 175.609 174.700 0.009 0.000 0.994 45 T CA -0.976 61.126 62.100 0.003 0.000 1.015 45 T CB 1.036 69.904 68.868 0.000 0.000 1.028 45 T HN 0.689 9.343 8.240 0.002 -0.413 0.523 46 L N 3.214 124.442 121.223 0.007 0.000 2.011 46 L HA -0.396 3.961 4.340 0.028 0.000 0.225 46 L C 0.785 177.678 176.870 0.038 0.000 1.084 46 L CA 4.431 59.280 54.840 0.016 0.000 0.791 46 L CB -0.434 41.618 42.059 -0.011 0.000 0.898 46 L HN 0.495 8.726 8.230 0.002 0.000 0.440 47 D N -2.725 117.676 120.400 0.003 0.000 2.103 47 D HA -0.296 4.308 4.640 -0.060 0.000 0.199 47 D C 2.143 178.490 176.300 0.077 0.000 0.978 47 D CA 3.998 57.995 54.000 -0.004 0.000 0.829 47 D CB -0.907 39.869 40.800 -0.041 0.000 0.981 47 D HN 0.297 8.659 8.370 -0.013 0.000 0.464 48 E N -0.055 120.174 120.200 0.048 0.000 2.085 48 E HA -0.351 4.027 4.350 0.046 0.000 0.194 48 E C 2.130 178.763 176.600 0.054 0.000 0.994 48 E CA 2.697 59.124 56.400 0.044 0.000 0.801 48 E CB -0.334 29.377 29.700 0.019 0.000 0.743 48 E HN -0.067 8.308 8.360 0.025 0.000 0.453 49 L N -0.170 121.087 121.223 0.056 0.000 1.988 49 L HA -0.296 4.042 4.340 -0.003 0.000 0.207 49 L C 1.051 177.969 176.870 0.079 0.000 1.071 49 L CA 2.504 57.364 54.840 0.034 0.000 0.744 49 L CB -0.389 41.676 42.059 0.010 0.000 0.893 49 L HN 0.029 8.289 8.230 0.050 0.000 0.433 50 F N 0.156 120.084 119.950 -0.037 0.000 2.082 50 F HA -0.635 3.883 4.527 -0.015 0.000 0.298 50 F C 1.397 177.186 175.800 -0.019 0.000 1.091 50 F CA 4.147 62.136 58.000 -0.018 0.000 1.230 50 F CB 0.184 39.184 39.000 -0.001 0.000 0.983 50 F HN 0.420 8.784 8.300 0.279 0.104 0.485 51 E N -3.526 116.823 120.200 0.249 0.000 2.511 51 E HA -0.200 4.216 4.350 0.111 0.000 0.196 51 E C 0.825 177.435 176.600 0.017 0.000 1.066 51 E CA 1.329 57.805 56.400 0.127 0.000 0.871 51 E CB -0.368 29.417 29.700 0.142 0.000 0.863 51 E HN 0.111 8.459 8.360 0.276 0.177 0.520 52 E N 1.105 121.295 120.200 -0.016 0.000 2.033 52 E HA -0.247 4.074 4.350 -0.049 0.000 0.189 52 E C 1.454 177.988 176.600 -0.110 0.000 0.979 52 E CA 2.617 58.981 56.400 -0.060 0.000 0.802 52 E CB 0.215 29.875 29.700 -0.067 0.000 0.763 52 E HN -0.192 7.997 8.360 0.001 0.172 0.449 53 L N -1.836 119.295 121.223 -0.154 0.000 1.970 53 L HA -0.327 3.892 4.340 -0.202 0.000 0.212 53 L C 0.857 177.572 176.870 -0.259 0.000 1.071 53 L CA 2.518 57.222 54.840 -0.226 0.000 0.751 53 L CB 0.607 42.509 42.059 -0.263 0.000 0.889 53 L HN -0.227 7.871 8.230 -0.118 0.061 0.432 54 D N -3.435 116.747 120.400 -0.363 0.000 2.339 54 D HA -0.088 4.495 4.640 -0.300 -0.123 0.256 54 D C 0.393 176.597 176.300 -0.160 0.000 1.214 54 D CA 0.488 54.294 54.000 -0.324 0.000 0.877 54 D CB 0.960 41.483 40.800 -0.461 0.000 1.111 54 D HN -0.122 8.005 8.370 -0.405 0.000 0.478 55 K N 6.175 126.503 120.400 -0.120 0.000 2.001 55 K HA -0.243 4.028 4.320 -0.081 0.000 0.214 55 K C 0.218 176.788 176.600 -0.050 0.000 1.050 55 K CA 1.815 58.055 56.287 -0.078 0.000 0.934 55 K CB 0.295 32.755 32.500 -0.067 0.000 0.718 55 K HN 0.355 8.648 8.250 -0.133 -0.122 0.443 56 N N -2.766 115.912 118.700 -0.037 0.000 2.776 56 N HA 0.002 4.738 4.740 -0.006 0.000 0.215 56 N C -1.809 173.701 175.510 -0.001 0.000 1.347 56 N CA 0.475 53.517 53.050 -0.013 0.000 1.323 56 N CB 0.584 39.065 38.487 -0.010 0.000 1.547 56 N HN -0.532 7.918 8.380 -0.045 -0.097 0.582 57 G N 2.353 111.153 108.800 0.001 0.000 4.809 57 G HA2 0.162 4.140 3.960 0.031 0.000 0.225 57 G HA3 0.162 4.128 3.960 0.011 0.000 0.225 57 G C -1.795 173.129 174.900 0.040 0.000 1.929 57 G CA 0.707 45.819 45.100 0.020 0.000 0.616 57 G HN 0.419 9.109 8.290 -0.018 -0.411 0.286 58 D N -2.483 117.970 120.400 0.088 0.000 1.827 58 D HA -0.256 4.476 4.640 0.154 0.000 0.210 58 D C -1.401 175.011 176.300 0.187 0.000 1.216 58 D CA 1.985 56.064 54.000 0.131 0.000 1.334 58 D CB -1.408 39.437 40.800 0.076 0.000 1.400 58 D HN -0.421 8.115 8.370 0.112 -0.099 0.649 59 G N -0.638 108.271 108.800 0.183 0.000 2.797 59 G HA2 0.124 4.179 3.960 0.157 0.000 0.211 59 G HA3 0.124 4.162 3.960 0.130 0.000 0.211 59 G C -1.599 173.484 174.900 0.305 0.000 1.236 59 G CA 0.149 45.360 45.100 0.185 0.000 0.833 59 G HN -0.427 7.824 8.290 0.140 0.123 0.624 60 E N -1.896 118.452 120.200 0.246 0.000 2.367 60 E HA 0.379 5.113 4.350 0.519 -0.073 0.273 60 E C -1.485 175.183 176.600 0.113 0.000 0.903 60 E CA -1.210 55.360 56.400 0.284 0.000 0.764 60 E CB 3.706 33.532 29.700 0.209 0.000 1.252 60 E HN -0.535 7.920 8.360 0.157 0.000 0.446 61 V N 0.081 120.034 119.914 0.066 0.000 3.214 61 V HA 0.114 4.331 4.120 -0.108 -0.162 0.306 61 V C -0.488 175.704 176.094 0.164 0.000 1.078 61 V CA -0.444 61.852 62.300 -0.007 0.000 1.077 61 V CB 1.626 33.414 31.823 -0.058 0.000 1.121 61 V HN 0.710 8.928 8.190 0.222 0.106 0.468 62 S N 0.273 116.029 115.700 0.095 0.000 2.671 62 S HA 0.166 4.885 4.470 0.415 0.000 0.277 62 S C -0.141 174.204 174.600 -0.425 0.000 1.165 62 S CA -1.161 57.061 58.200 0.037 0.000 0.822 62 S CB 3.111 66.348 63.200 0.061 0.000 1.150 62 S HN -0.441 7.872 8.310 0.005 0.000 0.479 63 F N 3.195 122.294 119.950 -1.418 0.000 2.085 63 F HA -0.580 2.967 4.527 -1.633 0.000 0.299 63 F C 1.154 176.709 175.800 -0.407 0.000 1.096 63 F CA 4.785 62.016 58.000 -1.282 0.000 1.227 63 F CB 0.244 38.581 39.000 -1.105 0.000 0.983 63 F HN 0.887 8.290 8.300 -1.496 0.000 0.482 64 E N -1.997 118.109 120.200 -0.158 0.000 2.082 64 E HA -0.398 3.926 4.350 -0.043 0.000 0.215 64 E C 2.827 179.313 176.600 -0.190 0.000 1.048 64 E CA 3.417 59.750 56.400 -0.112 0.000 0.869 64 E CB -0.607 29.063 29.700 -0.050 0.000 0.773 64 E HN 0.419 8.739 8.360 -0.072 -0.003 0.466 65 E N -1.025 119.075 120.200 -0.165 0.000 2.170 65 E HA -0.210 4.050 4.350 -0.151 0.000 0.191 65 E C 2.245 178.742 176.600 -0.171 0.000 0.981 65 E CA 1.856 58.164 56.400 -0.153 0.000 0.830 65 E CB -0.135 29.482 29.700 -0.138 0.000 0.775 65 E HN -0.176 8.001 8.360 -0.154 0.090 0.470 66 F N 3.178 122.922 119.950 -0.344 0.000 2.287 66 F HA -0.439 3.956 4.527 -0.221 0.000 0.301 66 F C 1.092 176.646 175.800 -0.410 0.000 1.069 66 F CA 3.279 61.079 58.000 -0.334 0.000 1.372 66 F CB 0.160 38.983 39.000 -0.295 0.000 1.056 66 F HN 0.239 8.417 8.300 -0.096 0.064 0.523 67 Q N -2.186 117.384 119.800 -0.383 0.000 2.297 67 Q HA -0.354 3.765 4.340 -0.369 0.000 0.208 67 Q C 2.347 178.170 176.000 -0.296 0.000 0.981 67 Q CA 2.393 57.980 55.803 -0.360 0.000 0.876 67 Q CB -1.323 27.230 28.738 -0.308 0.000 0.921 67 Q HN -0.257 7.635 8.270 -0.394 0.141 0.446 68 V N 1.100 120.840 119.914 -0.291 0.000 2.407 68 V HA -0.427 3.572 4.120 -0.201 0.000 0.248 68 V C 1.745 177.636 176.094 -0.338 0.000 1.055 68 V CA 4.469 66.613 62.300 -0.260 0.000 1.049 68 V CB -0.803 30.888 31.823 -0.221 0.000 0.662 68 V HN 0.226 8.106 8.190 -0.284 0.139 0.455 69 L N -0.241 120.652 121.223 -0.550 0.000 2.017 69 L HA -0.314 3.716 4.340 -0.516 0.000 0.208 69 L C 1.848 178.420 176.870 -0.497 0.000 1.073 69 L CA 3.478 57.898 54.840 -0.700 0.000 0.745 69 L CB -1.059 40.157 42.059 -1.406 0.000 0.894 69 L HN -0.089 7.617 8.230 -0.643 0.138 0.432 70 V N -2.291 117.354 119.914 -0.447 0.000 2.469 70 V HA -0.511 3.552 4.120 -0.094 0.000 0.251 70 V C 1.393 177.416 176.094 -0.119 0.000 1.064 70 V CA 4.065 66.260 62.300 -0.176 0.000 1.066 70 V CB -0.557 31.214 31.823 -0.088 0.000 0.667 70 V HN -0.194 7.581 8.190 -0.597 0.057 0.461 71 K N -1.563 118.746 120.400 -0.152 0.000 1.991 71 K HA -0.255 4.022 4.320 -0.071 0.000 0.207 71 K C 2.391 178.930 176.600 -0.101 0.000 1.045 71 K CA 2.868 59.091 56.287 -0.105 0.000 0.937 71 K CB 0.076 32.510 32.500 -0.109 0.000 0.720 71 K HN -0.133 7.898 8.250 -0.204 0.096 0.438 72 K N -1.219 119.096 120.400 -0.142 0.000 2.362 72 K HA -0.206 4.060 4.320 -0.089 0.000 0.200 72 K C 2.751 179.297 176.600 -0.089 0.000 1.046 72 K CA 2.663 58.878 56.287 -0.120 0.000 0.952 72 K CB -0.142 32.271 32.500 -0.145 0.000 0.753 72 K HN 0.005 8.035 8.250 -0.190 0.107 0.466 73 I N -5.213 115.310 120.570 -0.080 0.000 2.700 73 I HA -0.257 3.922 4.170 0.015 0.000 0.261 73 I C 0.297 176.421 176.117 0.012 0.000 1.219 73 I CA 2.052 63.352 61.300 0.000 0.000 1.463 73 I CB -0.456 37.585 38.000 0.068 0.000 1.092 73 I HN -0.158 7.950 8.210 -0.120 0.030 0.452 74 S N -0.186 115.508 115.700 -0.009 0.000 2.618 74 S HA 0.123 4.596 4.470 0.005 0.000 0.242 74 S C -0.783 173.807 174.600 -0.015 0.000 0.972 74 S CA 0.471 58.667 58.200 -0.006 0.000 1.004 74 S CB 0.173 63.369 63.200 -0.007 0.000 0.778 74 S HN -0.106 8.024 8.310 -0.030 0.163 0.459 75 Q N 0.000 119.787 119.800 -0.022 0.000 2.315 75 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 75 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 75 Q CB 0.000 28.711 28.738 -0.044 0.000 1.108 75 Q HN 0.000 8.081 8.270 -0.023 0.176 0.481