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 2bcb_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 4.360 4.320 0.067 0.000 0.000 1 K C 0.000 176.641 176.600 0.069 0.000 0.000 1 K CA 0.000 56.328 56.287 0.069 0.000 0.000 1 K CB 0.000 32.554 32.500 0.090 0.000 0.000 2 S N -1.128 114.624 115.700 0.086 0.000 2.615 2 S HA 0.285 4.800 4.470 0.073 0.000 0.268 2 S C -1.785 172.887 174.600 0.120 0.000 1.146 2 S CA -1.417 56.834 58.200 0.084 0.000 0.818 2 S CB 1.971 65.209 63.200 0.064 0.000 1.111 2 S HN -0.181 8.192 8.310 0.105 0.000 0.465 3 P HA -0.248 4.315 4.420 0.239 0.000 0.217 3 P C 1.174 178.599 177.300 0.209 0.000 1.151 3 P CA 2.413 65.635 63.100 0.203 0.000 0.849 3 P CB 0.310 32.126 31.700 0.193 0.000 0.787 4 E N -3.004 117.264 120.200 0.112 0.000 2.097 4 E HA -0.397 3.960 4.350 0.013 0.000 0.196 4 E C 2.252 178.923 176.600 0.118 0.000 1.000 4 E CA 3.543 59.984 56.400 0.068 0.000 0.804 4 E CB -0.346 29.378 29.700 0.040 0.000 0.740 4 E HN 0.585 8.984 8.360 0.090 0.015 0.454 5 E N -1.288 118.999 120.200 0.145 0.000 2.047 5 E HA -0.264 4.162 4.350 0.127 0.000 0.191 5 E C 2.629 179.382 176.600 0.256 0.000 0.987 5 E CA 2.483 58.980 56.400 0.162 0.000 0.799 5 E CB -0.597 29.189 29.700 0.143 0.000 0.752 5 E HN -0.294 8.028 8.360 0.134 0.118 0.449 6 L N -0.798 120.636 121.223 0.352 0.000 2.083 6 L HA -0.367 4.310 4.340 0.561 0.000 0.209 6 L C 2.161 179.455 176.870 0.707 0.000 1.083 6 L CA 3.033 58.209 54.840 0.560 0.000 0.752 6 L CB -0.573 41.814 42.059 0.547 0.000 0.899 6 L HN -0.606 7.735 8.230 0.300 0.069 0.433 7 K N -0.371 120.369 120.400 0.566 0.000 2.057 7 K HA -0.329 4.387 4.320 0.660 0.000 0.207 7 K C 2.455 179.236 176.600 0.303 0.000 1.049 7 K CA 3.861 60.358 56.287 0.350 0.000 0.931 7 K CB -0.313 32.061 32.500 -0.210 0.000 0.714 7 K HN 0.499 8.810 8.250 0.427 0.195 0.440 8 G N -0.858 108.064 108.800 0.203 0.000 2.421 8 G HA2 -0.289 3.731 3.960 0.100 0.000 0.216 8 G HA3 -0.289 3.735 3.960 0.106 0.000 0.216 8 G C 1.666 176.653 174.900 0.144 0.000 1.171 8 G CA 2.176 47.358 45.100 0.136 0.000 0.775 8 G HN 0.207 8.424 8.290 0.191 0.188 0.543 9 I N 2.570 123.260 120.570 0.201 0.000 2.179 9 I HA -0.356 3.891 4.170 0.128 0.000 0.242 9 I C 1.232 177.432 176.117 0.139 0.000 1.088 9 I CA 2.235 63.647 61.300 0.187 0.000 1.357 9 I CB -1.183 36.960 38.000 0.239 0.000 1.051 9 I HN 0.252 8.610 8.210 0.247 0.000 0.409 10 F N 0.760 120.776 119.950 0.109 0.000 2.065 10 F HA -0.570 3.781 4.527 -0.292 0.000 0.298 10 F C 1.620 177.445 175.800 0.042 0.000 1.112 10 F CA 4.181 62.133 58.000 -0.080 0.000 1.212 10 F CB 0.049 39.034 39.000 -0.024 0.000 0.975 10 F HN 0.293 8.731 8.300 0.418 0.113 0.476 11 E N 0.702 120.876 120.200 -0.044 0.000 2.085 11 E HA -0.498 3.840 4.350 -0.019 0.000 0.194 11 E C 2.307 178.835 176.600 -0.120 0.000 0.994 11 E CA 2.961 59.351 56.400 -0.017 0.000 0.801 11 E CB -0.119 29.660 29.700 0.131 0.000 0.743 11 E HN 0.259 8.688 8.360 0.296 0.109 0.453 12 K N -0.966 119.377 120.400 -0.095 0.000 2.034 12 K HA -0.366 3.858 4.320 -0.160 0.000 0.214 12 K C 2.774 179.194 176.600 -0.300 0.000 1.051 12 K CA 3.384 59.562 56.287 -0.181 0.000 0.931 12 K CB -0.111 32.278 32.500 -0.184 0.000 0.715 12 K HN 0.089 8.136 8.250 -0.026 0.187 0.446 13 Y N -2.155 118.002 120.300 -0.238 0.000 2.269 13 Y HA -0.251 4.206 4.550 -0.155 0.000 0.294 13 Y C 2.259 178.006 175.900 -0.255 0.000 1.120 13 Y CA 2.893 60.855 58.100 -0.229 0.000 1.159 13 Y CB -0.183 38.138 38.460 -0.232 0.000 1.024 13 Y HN -0.632 7.676 8.280 0.047 0.000 0.532 14 A N 0.307 122.961 122.820 -0.276 0.000 1.958 14 A HA -0.331 4.202 4.320 -0.156 -0.307 0.221 14 A C 1.304 178.845 177.584 -0.070 0.000 1.178 14 A CA 2.523 54.432 52.037 -0.213 0.000 0.642 14 A CB -0.763 18.054 19.000 -0.306 0.000 0.816 14 A HN 0.436 8.174 8.150 -0.508 0.107 0.453 15 A N -3.654 119.119 122.820 -0.080 0.000 2.125 15 A HA -0.211 4.098 4.320 -0.018 0.000 0.219 15 A C 1.477 179.032 177.584 -0.048 0.000 1.156 15 A CA 2.067 54.074 52.037 -0.050 0.000 0.671 15 A CB -0.390 18.570 19.000 -0.066 0.000 0.794 15 A HN 0.007 8.066 8.150 -0.121 0.019 0.459 16 K N -1.864 118.502 120.400 -0.057 0.000 1.984 16 K HA -0.171 4.117 4.320 -0.052 0.000 0.209 16 K C 0.532 177.121 176.600 -0.018 0.000 1.046 16 K CA 1.817 58.079 56.287 -0.042 0.000 0.934 16 K CB 0.638 33.117 32.500 -0.035 0.000 0.717 16 K HN -0.157 7.935 8.250 -0.067 0.117 0.438 17 E N -4.654 115.544 120.200 -0.003 0.000 2.356 17 E HA 0.209 4.562 4.350 0.006 0.000 0.275 17 E C -0.951 175.664 176.600 0.024 0.000 0.904 17 E CA -0.777 55.628 56.400 0.008 0.000 0.757 17 E CB 3.367 33.071 29.700 0.007 0.000 1.232 17 E HN 0.237 9.000 8.360 -0.003 -0.404 0.442 18 G N 2.037 110.855 108.800 0.031 0.000 2.246 18 G HA2 -0.361 3.624 3.960 0.043 0.000 0.273 18 G HA3 -0.361 3.960 3.960 0.058 -0.327 0.273 18 G C -1.729 173.208 174.900 0.061 0.000 1.055 18 G CA 0.316 45.445 45.100 0.048 0.000 0.851 18 G HN 0.533 8.837 8.290 0.023 0.000 0.500 19 D N -3.289 117.140 120.400 0.049 0.000 10.657 19 D HA -0.206 4.459 4.640 0.041 0.000 0.325 19 D C -1.408 174.939 176.300 0.079 0.000 3.084 19 D CA 0.164 54.198 54.000 0.057 0.000 2.723 19 D CB 0.441 41.279 40.800 0.063 0.000 1.185 19 D HN -0.388 8.003 8.370 0.035 0.000 0.923 20 P HA -0.247 4.296 4.420 0.055 -0.090 0.227 20 P C -0.096 177.336 177.300 0.220 0.000 1.145 20 P CA 1.887 65.043 63.100 0.094 0.000 0.769 20 P CB 0.135 31.873 31.700 0.064 0.000 0.769 21 N N -2.207 116.622 118.700 0.214 0.000 2.416 21 N HA -0.170 4.749 4.740 0.298 0.000 0.177 21 N C -1.164 174.580 175.510 0.390 0.000 1.036 21 N CA 1.110 54.319 53.050 0.264 0.000 0.901 21 N CB 1.360 39.929 38.487 0.138 0.000 0.976 21 N HN 0.108 8.880 8.380 0.147 -0.305 0.444 22 Q N -3.356 116.651 119.800 0.345 0.000 2.377 22 Q HA 0.488 5.261 4.340 0.490 -0.139 0.271 22 Q C -1.297 174.868 176.000 0.276 0.000 1.077 22 Q CA -1.329 54.694 55.803 0.366 0.000 0.820 22 Q CB 3.808 32.674 28.738 0.212 0.000 1.347 22 Q HN -0.189 8.115 8.270 0.235 0.107 0.444 23 L N 3.787 125.184 121.223 0.289 0.000 2.264 23 L HA 0.435 4.952 4.340 -0.019 -0.189 0.287 23 L C -0.482 176.508 176.870 0.200 0.000 1.039 23 L CA -1.237 53.671 54.840 0.114 0.000 0.829 23 L CB 1.106 43.222 42.059 0.095 0.000 1.211 23 L HN 0.781 9.119 8.230 0.418 0.143 0.427 24 S N 5.485 121.262 115.700 0.129 0.000 2.579 24 S HA 0.034 4.622 4.470 0.197 0.000 0.275 24 S C 1.052 175.697 174.600 0.076 0.000 1.345 24 S CA 0.277 58.550 58.200 0.121 0.000 1.031 24 S CB 0.827 64.052 63.200 0.042 0.000 0.892 24 S HN 0.636 9.362 8.310 0.073 -0.372 0.529 25 K N 4.334 124.637 120.400 -0.161 0.000 2.034 25 K HA -0.525 3.500 4.320 -0.492 0.000 0.214 25 K C 1.731 178.191 176.600 -0.232 0.000 1.051 25 K CA 4.471 60.398 56.287 -0.600 0.000 0.931 25 K CB -0.277 31.428 32.500 -1.325 0.000 0.715 25 K HN 0.469 8.613 8.250 -0.177 0.000 0.446 26 E N -2.217 117.879 120.200 -0.173 0.000 2.204 26 E HA -0.283 4.008 4.350 -0.098 0.000 0.195 26 E C 1.906 178.481 176.600 -0.041 0.000 0.990 26 E CA 2.827 59.171 56.400 -0.092 0.000 0.821 26 E CB -0.363 29.294 29.700 -0.073 0.000 0.750 26 E HN 0.191 8.432 8.360 -0.199 0.000 0.477 27 E N -0.135 120.054 120.200 -0.018 0.000 2.076 27 E HA -0.264 4.108 4.350 0.037 0.000 0.190 27 E C 1.968 178.547 176.600 -0.035 0.000 0.979 27 E CA 2.584 58.990 56.400 0.011 0.000 0.807 27 E CB 0.062 29.777 29.700 0.025 0.000 0.761 27 E HN -0.447 7.728 8.360 -0.022 0.173 0.454 28 L N 0.391 121.607 121.223 -0.012 0.000 2.043 28 L HA -0.429 3.856 4.340 -0.091 0.000 0.212 28 L C 1.291 178.124 176.870 -0.061 0.000 1.075 28 L CA 3.438 58.268 54.840 -0.016 0.000 0.752 28 L CB -0.301 41.847 42.059 0.148 0.000 0.891 28 L HN 0.326 8.578 8.230 0.037 0.000 0.432 29 K N -0.822 119.556 120.400 -0.037 0.000 1.988 29 K HA -0.379 3.932 4.320 -0.016 0.000 0.221 29 K C 1.931 178.476 176.600 -0.092 0.000 1.053 29 K CA 2.756 59.019 56.287 -0.041 0.000 0.959 29 K CB -0.754 31.726 32.500 -0.034 0.000 0.728 29 K HN -0.724 7.505 8.250 -0.025 0.006 0.447 30 L N -2.812 118.353 121.223 -0.097 0.000 2.021 30 L HA -0.403 3.902 4.340 -0.059 0.000 0.215 30 L C 2.432 179.038 176.870 -0.440 0.000 1.074 30 L CA 2.900 57.672 54.840 -0.113 0.000 0.760 30 L CB -0.920 41.178 42.059 0.065 0.000 0.889 30 L HN -0.958 7.238 8.230 -0.055 0.000 0.433 31 L N -0.652 120.060 121.223 -0.852 0.000 1.955 31 L HA -0.428 2.150 4.340 -2.935 0.000 0.213 31 L C 1.503 178.046 176.870 -0.546 0.000 1.072 31 L CA 3.715 57.707 54.840 -1.414 0.000 0.755 31 L CB -0.077 41.392 42.059 -0.984 0.000 0.888 31 L HN -0.188 7.716 8.230 -0.543 0.000 0.432 32 L N -3.098 118.014 121.223 -0.185 0.000 2.043 32 L HA -0.561 3.975 4.340 0.327 0.000 0.212 32 L C 2.733 179.602 176.870 -0.002 0.000 1.075 32 L CA 3.136 58.022 54.840 0.076 0.000 0.752 32 L CB -0.819 41.309 42.059 0.116 0.000 0.891 32 L HN 0.285 8.403 8.230 -0.187 0.000 0.432 33 Q N -1.422 118.336 119.800 -0.071 0.000 2.124 33 Q HA -0.292 4.043 4.340 -0.008 0.000 0.202 33 Q C 2.106 178.069 176.000 -0.062 0.000 0.977 33 Q CA 2.906 58.682 55.803 -0.045 0.000 0.850 33 Q CB 0.102 28.815 28.738 -0.041 0.000 0.901 33 Q HN 0.317 8.508 8.270 -0.114 0.011 0.429 34 T N 0.006 114.492 114.554 -0.113 0.000 2.852 34 T HA -0.108 4.223 4.350 -0.032 0.000 0.256 34 T C 1.507 176.119 174.700 -0.147 0.000 1.038 34 T CA 2.918 64.975 62.100 -0.071 0.000 1.141 34 T CB 0.259 69.153 68.868 0.044 0.000 0.869 34 T HN -0.086 7.945 8.240 -0.196 0.091 0.439 35 E N -0.806 119.211 120.200 -0.304 0.000 2.102 35 E HA 0.057 4.129 4.350 -0.464 0.000 0.190 35 E C 0.927 177.034 176.600 -0.821 0.000 0.971 35 E CA 1.245 57.255 56.400 -0.650 0.000 0.821 35 E CB 1.179 30.280 29.700 -0.998 0.000 0.777 35 E HN 0.236 8.409 8.360 -0.312 0.000 0.460 36 F N -3.859 116.102 119.950 0.018 0.000 2.841 36 F HA 0.525 5.073 4.527 0.035 0.000 0.358 36 F C -2.278 173.531 175.800 0.015 0.000 1.261 36 F CA -2.182 55.836 58.000 0.029 0.000 1.233 36 F CB -0.439 38.590 39.000 0.049 0.000 1.008 36 F HN -0.167 7.935 8.300 -0.129 0.120 0.507 37 P HA -0.286 4.178 4.420 0.074 0.000 0.215 37 P C 0.870 178.215 177.300 0.076 0.000 1.157 37 P CA 2.898 66.039 63.100 0.069 0.000 0.868 37 P CB -0.009 31.707 31.700 0.027 0.000 0.788 38 S N -2.189 113.556 115.700 0.074 0.000 2.377 38 S HA -0.131 4.369 4.470 0.050 0.000 0.223 38 S C 2.256 176.907 174.600 0.085 0.000 1.030 38 S CA 1.246 59.485 58.200 0.065 0.000 0.970 38 S CB -0.355 62.877 63.200 0.052 0.000 0.830 38 S HN 0.202 8.552 8.310 0.068 0.000 0.473 39 L N 2.345 123.649 121.223 0.136 0.000 2.191 39 L HA -0.208 4.194 4.340 0.102 0.000 0.212 39 L C 2.011 178.937 176.870 0.094 0.000 1.103 39 L CA 1.866 56.796 54.840 0.150 0.000 0.769 39 L CB -0.394 41.848 42.059 0.306 0.000 0.908 39 L HN -0.243 8.085 8.230 0.164 0.000 0.438 40 L N -3.141 118.145 121.223 0.105 0.000 2.261 40 L HA -0.379 3.966 4.340 0.009 0.000 0.216 40 L C -0.016 176.867 176.870 0.022 0.000 1.114 40 L CA 1.397 56.266 54.840 0.049 0.000 0.777 40 L CB -0.103 41.996 42.059 0.066 0.000 0.910 40 L HN -0.221 8.075 8.230 0.151 0.025 0.440 41 K N -3.660 116.758 120.400 0.031 0.000 3.078 41 K HA -0.368 3.966 4.320 0.023 0.000 0.261 41 K C -0.584 176.022 176.600 0.011 0.000 0.947 41 K CA 0.652 56.950 56.287 0.018 0.000 0.702 41 K CB -2.128 30.378 32.500 0.010 0.000 1.318 41 K HN -0.300 7.823 8.250 0.047 0.155 0.473 42 G N -3.186 105.623 108.800 0.016 0.000 2.333 42 G HA2 0.033 4.000 3.960 0.011 0.000 0.288 42 G HA3 0.033 3.997 3.960 0.007 0.000 0.288 42 G C -2.518 172.393 174.900 0.018 0.000 1.286 42 G CA -0.201 44.906 45.100 0.012 0.000 0.865 42 G HN -0.180 8.114 8.290 0.024 0.011 0.506 43 G N -2.105 106.705 108.800 0.017 0.000 2.387 43 G HA2 0.227 4.203 3.960 0.026 0.000 0.294 43 G HA3 0.227 4.200 3.960 0.021 0.000 0.294 43 G C -2.451 172.460 174.900 0.019 0.000 1.509 43 G CA 0.202 45.315 45.100 0.021 0.000 0.806 43 G HN -0.385 7.913 8.290 0.013 0.000 0.546 44 S N -1.935 113.778 115.700 0.022 0.000 2.656 44 S HA 0.132 4.612 4.470 0.017 0.000 0.265 44 S C -1.563 173.053 174.600 0.026 0.000 1.132 44 S CA -0.114 58.099 58.200 0.022 0.000 0.819 44 S CB 0.980 64.193 63.200 0.022 0.000 1.119 44 S HN -0.003 8.322 8.310 0.026 0.000 0.476 45 T N 1.966 116.535 114.554 0.025 0.000 2.928 45 T HA 0.071 4.431 4.350 0.018 0.000 0.305 45 T C 1.081 175.804 174.700 0.037 0.000 1.035 45 T CA -0.354 61.761 62.100 0.024 0.000 1.145 45 T CB 0.434 69.314 68.868 0.021 0.000 0.963 45 T HN -0.224 8.030 8.240 0.023 0.000 0.545 46 L N 4.832 126.071 121.223 0.028 0.000 2.010 46 L HA -0.429 3.942 4.340 0.051 0.000 0.219 46 L C 1.224 178.135 176.870 0.070 0.000 1.077 46 L CA 3.886 58.746 54.840 0.032 0.000 0.773 46 L CB -0.320 41.730 42.059 -0.016 0.000 0.892 46 L HN 0.368 8.606 8.230 0.014 0.000 0.436 47 D N -2.600 117.827 120.400 0.045 0.000 2.087 47 D HA -0.413 4.283 4.640 0.094 0.000 0.192 47 D C 1.518 177.905 176.300 0.145 0.000 0.993 47 D CA 3.928 57.980 54.000 0.087 0.000 0.828 47 D CB -0.618 40.209 40.800 0.045 0.000 0.968 47 D HN 0.224 8.605 8.370 0.018 0.000 0.448 48 E N -1.283 118.971 120.200 0.090 0.000 2.070 48 E HA -0.306 4.087 4.350 0.071 0.000 0.197 48 E C 2.526 179.178 176.600 0.087 0.000 1.004 48 E CA 2.829 59.274 56.400 0.075 0.000 0.805 48 E CB -0.585 29.142 29.700 0.046 0.000 0.744 48 E HN 0.089 8.487 8.360 0.063 0.000 0.451 49 L N 0.215 121.496 121.223 0.097 0.000 1.961 49 L HA -0.309 4.066 4.340 0.058 0.000 0.210 49 L C 1.617 178.571 176.870 0.139 0.000 1.072 49 L CA 3.201 58.099 54.840 0.096 0.000 0.749 49 L CB -0.384 41.730 42.059 0.091 0.000 0.889 49 L HN 0.183 8.467 8.230 0.090 0.000 0.432 50 F N -0.548 119.413 119.950 0.018 0.000 2.161 50 F HA -0.486 4.063 4.527 0.037 0.000 0.300 50 F C 1.511 177.325 175.800 0.023 0.000 1.089 50 F CA 3.730 61.746 58.000 0.027 0.000 1.282 50 F CB 0.072 39.088 39.000 0.025 0.000 1.010 50 F HN 0.434 8.823 8.300 0.325 0.106 0.485 51 E N -1.629 118.679 120.200 0.179 0.000 2.072 51 E HA -0.404 3.896 4.350 -0.084 0.000 0.191 51 E C 1.166 177.729 176.600 -0.061 0.000 0.985 51 E CA 2.508 58.926 56.400 0.031 0.000 0.801 51 E CB -0.522 29.246 29.700 0.114 0.000 0.750 51 E HN 0.208 8.556 8.360 0.300 0.192 0.452 52 E N -1.078 119.109 120.200 -0.022 0.000 2.058 52 E HA -0.341 3.986 4.350 -0.038 0.000 0.194 52 E C 2.443 178.993 176.600 -0.083 0.000 0.997 52 E CA 2.650 59.026 56.400 -0.041 0.000 0.801 52 E CB 0.139 29.827 29.700 -0.019 0.000 0.746 52 E HN -0.249 7.948 8.360 0.024 0.178 0.450 53 L N -2.451 118.711 121.223 -0.102 0.000 2.083 53 L HA -0.277 4.004 4.340 -0.099 0.000 0.209 53 L C 1.293 178.040 176.870 -0.204 0.000 1.083 53 L CA 2.391 57.155 54.840 -0.127 0.000 0.752 53 L CB 0.394 42.405 42.059 -0.080 0.000 0.899 53 L HN 0.094 8.282 8.230 -0.068 0.001 0.433 54 D N -2.432 117.763 120.400 -0.342 0.000 2.541 54 D HA -0.110 4.433 4.640 -0.364 -0.121 0.231 54 D C 0.927 177.113 176.300 -0.191 0.000 1.163 54 D CA 0.476 54.251 54.000 -0.375 0.000 1.077 54 D CB -1.201 39.228 40.800 -0.618 0.000 1.110 54 D HN -0.080 7.860 8.370 -0.383 0.200 0.499 55 K N 2.735 123.053 120.400 -0.138 0.000 2.063 55 K HA -0.194 4.076 4.320 -0.083 0.000 0.208 55 K C 0.682 177.239 176.600 -0.072 0.000 1.048 55 K CA 1.727 57.958 56.287 -0.092 0.000 0.928 55 K CB 0.255 32.706 32.500 -0.081 0.000 0.713 55 K HN 0.010 8.178 8.250 -0.143 -0.003 0.442 56 N N -2.052 116.605 118.700 -0.071 0.000 2.926 56 N HA 0.032 4.747 4.740 -0.041 0.000 0.201 56 N C -1.405 174.084 175.510 -0.035 0.000 1.419 56 N CA 0.320 53.344 53.050 -0.044 0.000 0.838 56 N CB 0.806 39.276 38.487 -0.028 0.000 1.534 56 N HN -0.181 8.564 8.380 -0.086 -0.416 0.569 57 G N 0.987 109.755 108.800 -0.054 0.000 2.729 57 G HA2 0.219 4.206 3.960 0.006 0.000 0.211 57 G HA3 0.219 4.372 3.960 -0.071 -0.236 0.211 57 G C -0.990 173.925 174.900 0.026 0.000 1.182 57 G CA 0.500 45.587 45.100 -0.023 0.000 0.851 57 G HN 0.282 8.905 8.290 -0.089 -0.387 0.607 58 D N -1.762 118.655 120.400 0.029 0.000 2.772 58 D HA -0.436 4.261 4.640 0.096 0.000 0.233 58 D C 0.024 176.397 176.300 0.122 0.000 1.143 58 D CA 0.526 54.571 54.000 0.076 0.000 0.700 58 D CB -2.200 38.627 40.800 0.044 0.000 1.076 58 D HN -0.423 8.498 8.370 -0.033 -0.571 0.430 59 G N -3.320 105.600 108.800 0.201 0.000 4.197 59 G HA2 -0.212 3.859 3.960 0.185 0.000 0.197 59 G HA3 -0.212 3.834 3.960 0.142 0.000 0.197 59 G C -2.493 172.602 174.900 0.326 0.000 1.033 59 G CA 1.228 46.453 45.100 0.208 0.000 0.876 59 G HN -0.445 8.120 8.290 0.238 -0.133 0.314 60 E N -1.480 118.896 120.200 0.295 0.000 2.412 60 E HA 0.432 5.183 4.350 0.581 -0.052 0.279 60 E C -2.081 174.636 176.600 0.194 0.000 0.984 60 E CA -1.225 55.381 56.400 0.344 0.000 0.788 60 E CB 4.563 34.399 29.700 0.227 0.000 1.277 60 E HN -0.697 7.777 8.360 0.190 0.000 0.455 61 V N -0.355 119.683 119.914 0.206 0.000 3.441 61 V HA 0.021 4.267 4.120 -0.038 -0.149 0.300 61 V C -0.777 175.458 176.094 0.234 0.000 1.062 61 V CA -0.313 62.048 62.300 0.101 0.000 1.064 61 V CB 1.306 33.198 31.823 0.114 0.000 1.197 61 V HN 0.816 9.143 8.190 0.379 0.090 0.451 62 S N -1.593 114.225 115.700 0.198 0.000 2.596 62 S HA 0.168 4.949 4.470 0.345 -0.104 0.270 62 S C -0.063 174.351 174.600 -0.311 0.000 1.155 62 S CA -0.923 57.321 58.200 0.074 0.000 0.827 62 S CB 3.105 66.320 63.200 0.025 0.000 1.130 62 S HN -0.476 7.910 8.310 0.126 0.000 0.467 63 F N 3.693 122.850 119.950 -1.322 0.000 2.115 63 F HA -0.486 3.523 4.527 -0.864 0.000 0.300 63 F C 0.660 176.320 175.800 -0.234 0.000 1.092 63 F CA 4.543 61.973 58.000 -0.950 0.000 1.245 63 F CB 0.447 38.910 39.000 -0.894 0.000 0.995 63 F HN 0.389 7.858 8.300 -1.385 0.000 0.481 64 E N -2.128 118.011 120.200 -0.100 0.000 2.068 64 E HA -0.465 3.888 4.350 0.005 0.000 0.207 64 E C 2.105 178.604 176.600 -0.168 0.000 1.032 64 E CA 3.241 59.597 56.400 -0.073 0.000 0.839 64 E CB -0.448 29.238 29.700 -0.022 0.000 0.758 64 E HN 0.407 8.734 8.360 -0.043 0.007 0.457 65 E N -2.386 117.739 120.200 -0.125 0.000 2.122 65 E HA -0.165 4.109 4.350 -0.127 0.000 0.190 65 E C 2.294 178.822 176.600 -0.121 0.000 0.977 65 E CA 1.565 57.898 56.400 -0.112 0.000 0.820 65 E CB 0.111 29.763 29.700 -0.080 0.000 0.770 65 E HN -0.628 7.677 8.360 -0.092 0.000 0.462 66 F N 3.275 123.077 119.950 -0.247 0.000 2.287 66 F HA -0.398 4.053 4.527 -0.127 0.000 0.301 66 F C 0.918 176.516 175.800 -0.337 0.000 1.069 66 F CA 2.565 60.434 58.000 -0.218 0.000 1.372 66 F CB 0.019 38.975 39.000 -0.074 0.000 1.056 66 F HN 0.516 8.765 8.300 0.018 0.063 0.523 67 Q N -1.812 117.574 119.800 -0.690 0.000 2.248 67 Q HA -0.381 3.400 4.340 -0.932 0.000 0.208 67 Q C 2.416 178.121 176.000 -0.492 0.000 0.984 67 Q CA 2.521 57.910 55.803 -0.690 0.000 0.875 67 Q CB -1.338 27.099 28.738 -0.502 0.000 0.910 67 Q HN -0.254 7.654 8.270 -0.546 0.035 0.433 68 V N 0.763 120.462 119.914 -0.358 0.000 2.407 68 V HA -0.415 3.568 4.120 -0.227 0.000 0.248 68 V C 1.806 177.720 176.094 -0.301 0.000 1.055 68 V CA 4.418 66.563 62.300 -0.259 0.000 1.049 68 V CB -0.710 31.008 31.823 -0.175 0.000 0.662 68 V HN 0.318 8.178 8.190 -0.316 0.141 0.455 69 L N 0.098 121.090 121.223 -0.385 0.000 1.994 69 L HA -0.311 3.870 4.340 -0.264 0.000 0.208 69 L C 1.773 178.305 176.870 -0.564 0.000 1.071 69 L CA 2.989 57.586 54.840 -0.405 0.000 0.745 69 L CB -1.160 40.719 42.059 -0.300 0.000 0.892 69 L HN -0.165 7.702 8.230 -0.410 0.117 0.431 70 V N -1.535 117.900 119.914 -0.798 0.000 2.380 70 V HA -0.592 3.155 4.120 -0.621 0.000 0.251 70 V C 2.093 177.965 176.094 -0.370 0.000 1.063 70 V CA 4.540 66.466 62.300 -0.625 0.000 1.055 70 V CB -0.558 30.875 31.823 -0.650 0.000 0.657 70 V HN -0.239 7.251 8.190 -1.082 0.052 0.455 71 K N -1.118 119.091 120.400 -0.319 0.000 2.031 71 K HA -0.267 3.948 4.320 -0.176 0.000 0.205 71 K C 2.082 178.575 176.600 -0.178 0.000 1.049 71 K CA 2.902 59.064 56.287 -0.209 0.000 0.939 71 K CB 0.017 32.408 32.500 -0.181 0.000 0.717 71 K HN -0.113 7.810 8.250 -0.367 0.107 0.438 72 K N -1.580 118.703 120.400 -0.194 0.000 2.362 72 K HA -0.211 4.041 4.320 -0.113 0.000 0.200 72 K C 2.821 179.337 176.600 -0.141 0.000 1.046 72 K CA 2.823 59.022 56.287 -0.147 0.000 0.952 72 K CB -0.121 32.301 32.500 -0.130 0.000 0.753 72 K HN -0.137 7.908 8.250 -0.230 0.066 0.466 73 I N -5.184 115.265 120.570 -0.201 0.000 2.454 73 I HA -0.275 4.023 4.170 -0.114 -0.197 0.254 73 I C 0.140 176.216 176.117 -0.070 0.000 1.156 73 I CA 2.498 63.707 61.300 -0.152 0.000 1.433 73 I CB -0.230 37.633 38.000 -0.230 0.000 1.082 73 I HN -0.093 7.923 8.210 -0.277 0.028 0.432 74 S N -2.294 113.359 115.700 -0.078 0.000 2.685 74 S HA 0.074 4.529 4.470 -0.025 0.000 0.240 74 S C -0.341 174.232 174.600 -0.044 0.000 0.967 74 S CA -0.270 57.902 58.200 -0.046 0.000 1.009 74 S CB -0.302 62.868 63.200 -0.049 0.000 0.776 74 S HN -0.600 7.624 8.310 -0.111 0.019 0.467 75 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 75 Q HA 0.000 4.321 4.340 -0.032 0.000 0.214 75 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 75 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 75 Q HN 0.000 8.047 8.270 -0.053 0.191 0.481