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 1wgx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDKE WNEKELQKLH CAFASLPKHK PGFWSEVAAA VGSRSPEECQ DATA SEQUENCE RKYMENPRGK GSQKHVTSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.900 174.900 0.000 0.000 0.000 1 G CA 0.000 45.100 45.100 0.000 0.000 0.000 2 S N 0.646 116.347 115.700 0.000 0.000 2.614 2 S HA 0.637 5.107 4.470 0.001 0.000 0.265 2 S C -1.071 173.530 174.600 0.001 0.000 1.303 2 S CA 0.339 58.539 58.200 0.001 0.000 1.000 2 S CB 0.748 63.949 63.200 0.001 0.000 0.935 2 S HN 0.269 8.579 8.310 0.000 0.000 0.551 3 S N -0.504 115.197 115.700 0.001 0.000 2.645 3 S HA 0.427 4.898 4.470 0.002 0.000 0.268 3 S C -1.580 173.022 174.600 0.003 0.000 1.110 3 S CA -0.172 58.030 58.200 0.002 0.000 0.823 3 S CB 2.109 65.310 63.200 0.002 0.000 1.091 3 S HN 0.643 8.954 8.310 0.001 0.000 0.466 4 G N 0.634 109.436 108.800 0.004 0.000 2.337 4 G HA2 -0.090 3.874 3.960 0.006 0.000 0.310 4 G HA3 -0.090 3.873 3.960 0.004 0.000 0.310 4 G C -2.066 172.838 174.900 0.006 0.000 1.534 4 G CA -0.206 44.897 45.100 0.005 0.000 0.982 4 G HN -0.089 8.203 8.290 0.004 0.000 0.672 5 S N 0.742 116.447 115.700 0.009 0.000 2.733 5 S HA 0.256 4.731 4.470 0.009 0.000 0.294 5 S C -0.944 173.664 174.600 0.013 0.000 1.149 5 S CA 0.124 58.331 58.200 0.011 0.000 1.034 5 S CB 1.140 64.348 63.200 0.013 0.000 1.015 5 S HN -0.039 8.277 8.310 0.010 0.000 0.486 6 S N 4.430 120.137 115.700 0.011 0.000 2.672 6 S HA 0.177 4.656 4.470 0.015 0.000 0.291 6 S C -0.252 174.355 174.600 0.012 0.000 1.145 6 S CA 0.352 58.559 58.200 0.012 0.000 1.013 6 S CB 0.980 64.184 63.200 0.007 0.000 1.017 6 S HN 0.119 8.435 8.310 0.010 0.000 0.487 7 G N 3.669 112.479 108.800 0.016 0.000 2.857 7 G HA2 -0.213 3.757 3.960 0.016 0.000 0.166 7 G HA3 -0.213 3.755 3.960 0.013 0.000 0.166 7 G C -1.712 173.201 174.900 0.021 0.000 1.060 7 G CA 0.088 45.198 45.100 0.016 0.000 0.976 7 G HN 0.303 8.605 8.290 0.020 0.000 0.549 8 D N -0.648 119.769 120.400 0.029 0.000 2.192 8 D HA -0.086 4.573 4.640 0.031 0.000 0.200 8 D C -1.131 175.201 176.300 0.054 0.000 1.281 8 D CA -0.087 53.935 54.000 0.035 0.000 0.895 8 D CB 0.950 41.769 40.800 0.031 0.000 1.643 8 D HN -0.576 7.813 8.370 0.032 0.000 0.510 9 K N 3.134 123.568 120.400 0.058 0.000 2.258 9 K HA -0.212 4.163 4.320 0.092 0.000 0.266 9 K C -0.413 176.257 176.600 0.117 0.000 1.204 9 K CA 1.053 57.392 56.287 0.087 0.000 1.206 9 K CB -0.143 32.403 32.500 0.077 0.000 0.854 9 K HN 0.177 8.456 8.250 0.048 0.000 0.453 10 E N 2.703 123.006 120.200 0.173 0.000 2.437 10 E HA 0.152 4.627 4.350 0.209 0.000 0.280 10 E C -1.832 175.017 176.600 0.414 0.000 1.044 10 E CA -0.962 55.575 56.400 0.228 0.000 0.826 10 E CB 2.887 32.655 29.700 0.114 0.000 1.358 10 E HN -0.383 8.073 8.360 0.160 0.000 0.459 11 W N -1.333 119.967 121.300 0.001 0.000 2.568 11 W HA 0.225 4.985 4.660 0.004 -0.098 0.396 11 W C -0.254 176.267 176.519 0.003 0.000 1.554 11 W CA -2.431 54.917 57.345 0.006 0.000 1.605 11 W CB 1.007 30.478 29.460 0.017 0.000 1.543 11 W HN 0.146 8.532 8.180 0.344 0.000 0.692 12 N N -1.957 116.885 118.700 0.236 0.000 2.328 12 N HA 0.141 4.946 4.740 0.109 0.000 0.299 12 N C 0.034 175.615 175.510 0.118 0.000 1.179 12 N CA -2.269 50.855 53.050 0.124 0.000 0.793 12 N CB 2.710 41.233 38.487 0.060 0.000 1.366 12 N HN -0.642 8.209 8.380 0.235 -0.330 0.493 13 E N 0.937 121.177 120.200 0.066 0.000 2.113 13 E HA -0.505 3.861 4.350 0.027 0.000 0.210 13 E C 1.679 178.315 176.600 0.060 0.000 1.040 13 E CA 5.122 61.547 56.400 0.041 0.000 0.847 13 E CB -0.162 29.547 29.700 0.014 0.000 0.755 13 E HN 0.546 8.935 8.360 0.049 0.000 0.459 14 K N -2.543 117.888 120.400 0.051 0.000 2.077 14 K HA -0.328 4.017 4.320 0.041 0.000 0.213 14 K C 2.924 179.571 176.600 0.079 0.000 1.051 14 K CA 3.065 59.380 56.287 0.047 0.000 0.929 14 K CB -0.602 31.912 32.500 0.023 0.000 0.715 14 K HN 0.001 8.286 8.250 0.039 -0.011 0.451 15 E N -0.137 120.129 120.200 0.110 0.000 2.016 15 E HA -0.287 4.129 4.350 0.112 0.000 0.190 15 E C 2.371 179.167 176.600 0.327 0.000 0.985 15 E CA 3.023 59.537 56.400 0.189 0.000 0.802 15 E CB 0.138 29.949 29.700 0.186 0.000 0.762 15 E HN 0.339 9.135 8.360 0.101 -0.375 0.448 16 L N -1.029 120.384 121.223 0.317 0.000 1.951 16 L HA -0.414 4.174 4.340 0.413 0.000 0.222 16 L C 2.246 179.263 176.870 0.245 0.000 1.078 16 L CA 3.695 58.702 54.840 0.279 0.000 0.778 16 L CB -1.441 40.663 42.059 0.075 0.000 0.893 16 L HN 0.375 8.659 8.230 0.275 0.111 0.436 17 Q N -2.327 117.528 119.800 0.092 0.000 2.156 17 Q HA -0.478 3.882 4.340 0.033 0.000 0.211 17 Q C 2.417 178.521 176.000 0.173 0.000 0.995 17 Q CA 3.234 59.088 55.803 0.086 0.000 0.877 17 Q CB -0.890 27.876 28.738 0.047 0.000 0.920 17 Q HN 0.682 8.880 8.270 0.053 0.104 0.416 18 K N -0.131 120.376 120.400 0.177 0.000 2.097 18 K HA -0.271 4.131 4.320 0.138 0.000 0.205 18 K C 2.712 179.452 176.600 0.233 0.000 1.050 18 K CA 2.827 59.217 56.287 0.171 0.000 0.938 18 K CB -0.204 32.374 32.500 0.129 0.000 0.718 18 K HN -0.651 7.597 8.250 0.167 0.101 0.442 19 L N 0.912 122.331 121.223 0.327 0.000 2.005 19 L HA -0.338 4.191 4.340 0.314 0.000 0.207 19 L C 1.702 178.778 176.870 0.342 0.000 1.072 19 L CA 2.975 58.029 54.840 0.356 0.000 0.744 19 L CB -0.236 42.073 42.059 0.416 0.000 0.895 19 L HN 0.547 8.773 8.230 0.360 0.219 0.433 20 H N -1.402 117.790 119.070 0.204 0.000 2.299 20 H HA -0.346 4.353 4.556 0.240 0.000 0.302 20 H C 2.232 177.747 175.328 0.311 0.000 1.078 20 H CA 3.630 59.816 56.048 0.230 0.000 1.323 20 H CB 0.058 29.887 29.762 0.112 0.000 1.381 20 H HN 0.667 9.216 8.280 0.644 0.117 0.498 21 C N -0.604 118.899 119.300 0.339 0.000 2.336 21 C HA -0.544 4.044 4.460 0.214 0.000 0.278 21 C C 1.172 176.286 174.990 0.208 0.000 1.172 21 C CA 4.321 63.474 59.018 0.226 0.000 1.779 21 C CB -0.709 27.123 27.740 0.154 0.000 1.986 21 C HN 0.722 9.010 8.230 0.315 0.132 0.430 22 A N -0.704 122.220 122.820 0.173 0.000 1.884 22 A HA -0.400 3.961 4.320 0.069 0.000 0.219 22 A C 1.752 179.411 177.584 0.125 0.000 1.197 22 A CA 3.055 55.153 52.037 0.102 0.000 0.637 22 A CB -1.245 17.786 19.000 0.052 0.000 0.827 22 A HN -0.248 8.007 8.150 0.173 0.000 0.450 23 F N -0.827 119.149 119.950 0.044 0.000 2.192 23 F HA -0.449 4.175 4.527 0.162 0.000 0.301 23 F C 0.197 176.130 175.800 0.220 0.000 1.079 23 F CA 3.070 61.176 58.000 0.177 0.000 1.303 23 F CB 0.133 39.247 39.000 0.190 0.000 1.024 23 F HN -0.009 8.387 8.300 0.354 0.115 0.494 24 A N -2.186 120.775 122.820 0.236 0.000 1.871 24 A HA -0.164 4.112 4.320 -0.074 0.000 0.211 24 A C 1.251 178.843 177.584 0.013 0.000 1.207 24 A CA 1.553 53.646 52.037 0.093 0.000 0.620 24 A CB 0.249 19.386 19.000 0.228 0.000 0.860 24 A HN 0.062 8.170 8.150 0.352 0.252 0.450 25 S N -0.320 115.415 115.700 0.059 0.000 2.359 25 S HA -0.254 4.231 4.470 0.026 0.000 0.223 25 S C 0.799 175.396 174.600 -0.005 0.000 1.039 25 S CA 3.228 61.446 58.200 0.030 0.000 1.042 25 S CB 0.412 63.638 63.200 0.043 0.000 0.915 25 S HN 0.198 8.444 8.310 0.106 0.128 0.439 26 L N 1.265 122.489 121.223 0.003 0.000 2.395 26 L HA 0.171 4.493 4.340 -0.030 0.000 0.269 26 L C -2.251 174.573 176.870 -0.076 0.000 1.133 26 L CA -1.943 52.892 54.840 -0.009 0.000 0.812 26 L CB 0.097 42.163 42.059 0.012 0.000 1.125 26 L HN -0.005 8.114 8.230 0.028 0.127 0.452 27 P HA 0.157 4.249 4.420 -0.546 0.000 0.277 27 P C -1.270 175.552 177.300 -0.796 0.000 1.240 27 P CA -0.878 61.843 63.100 -0.633 0.000 0.798 27 P CB 0.861 31.852 31.700 -1.181 0.000 0.979 28 K N -0.597 119.180 120.400 -1.039 0.000 2.404 28 K HA -0.026 2.883 4.320 -2.351 0.000 0.194 28 K C 0.292 176.417 176.600 -0.791 0.000 1.023 28 K CA 0.903 56.362 56.287 -1.380 0.000 1.094 28 K CB 0.064 31.804 32.500 -1.266 0.000 0.841 28 K HN 0.560 8.299 8.250 -0.850 0.000 0.523 29 H N -5.407 113.426 119.070 -0.395 0.000 2.548 29 H HA 0.074 4.480 4.556 -0.251 0.000 0.268 29 H C 0.275 175.497 175.328 -0.176 0.000 0.975 29 H CA -0.799 55.102 56.048 -0.245 0.000 1.195 29 H CB -1.197 28.460 29.762 -0.174 0.000 1.397 29 H HN -0.242 7.273 8.280 -1.186 0.053 0.572 30 K N 0.788 121.071 120.400 -0.195 0.000 2.230 30 K HA 0.034 4.404 4.320 0.083 0.000 0.253 30 K C 0.117 176.702 176.600 -0.025 0.000 1.008 30 K CA -1.023 55.247 56.287 -0.030 0.000 0.910 30 K CB 0.326 32.804 32.500 -0.035 0.000 0.994 30 K HN -0.738 7.162 8.250 -0.504 0.048 0.495 31 P HA -0.015 4.412 4.420 0.012 0.000 0.209 31 P C 0.676 178.005 177.300 0.047 0.000 1.201 31 P CA 1.061 64.176 63.100 0.024 0.000 0.911 31 P CB 0.132 31.851 31.700 0.031 0.000 0.758 32 G N -1.189 107.646 108.800 0.059 0.000 3.455 32 G HA2 0.014 4.041 3.960 0.112 0.000 0.250 32 G HA3 0.014 4.016 3.960 0.071 0.000 0.250 32 G C -0.035 174.907 174.900 0.069 0.000 1.071 32 G CA -0.879 44.269 45.100 0.081 0.000 1.812 32 G HN 0.067 8.386 8.290 0.049 0.000 0.643 33 F N 2.813 122.669 119.950 -0.157 0.000 2.120 33 F HA -0.265 4.129 4.527 -0.222 0.000 0.300 33 F C 0.126 175.810 175.800 -0.195 0.000 1.095 33 F CA 3.126 60.957 58.000 -0.282 0.000 1.249 33 F CB 0.167 38.848 39.000 -0.532 0.000 0.995 33 F HN -0.214 8.059 8.300 0.105 0.090 0.480 34 W N -2.277 118.967 121.300 -0.094 0.000 2.354 34 W HA -0.477 3.990 4.660 -0.322 0.000 0.315 34 W C 1.700 178.140 176.519 -0.133 0.000 1.206 34 W CA 2.707 59.954 57.345 -0.163 0.000 1.290 34 W CB -0.376 29.072 29.460 -0.020 0.000 1.152 34 W HN 0.113 8.300 8.180 0.014 0.002 0.489 35 S N -1.819 113.979 115.700 0.164 0.000 2.402 35 S HA -0.384 4.144 4.470 0.098 0.000 0.233 35 S C 1.793 176.406 174.600 0.022 0.000 1.030 35 S CA 2.995 61.246 58.200 0.085 0.000 1.003 35 S CB -0.694 62.549 63.200 0.072 0.000 0.813 35 S HN -0.073 8.293 8.310 0.194 0.060 0.477 36 E N 1.599 121.777 120.200 -0.038 0.000 2.008 36 E HA -0.204 4.128 4.350 -0.029 0.000 0.191 36 E C 2.784 179.324 176.600 -0.099 0.000 0.986 36 E CA 2.542 58.899 56.400 -0.072 0.000 0.807 36 E CB 0.271 29.915 29.700 -0.093 0.000 0.766 36 E HN -0.244 7.960 8.360 -0.058 0.121 0.450 37 V N -1.287 118.486 119.914 -0.235 0.000 2.660 37 V HA -0.387 3.663 4.120 -0.116 0.000 0.257 37 V C 1.488 177.588 176.094 0.011 0.000 1.088 37 V CA 3.085 65.288 62.300 -0.162 0.000 1.106 37 V CB -1.601 30.011 31.823 -0.353 0.000 0.686 37 V HN 0.408 8.327 8.190 -0.451 0.000 0.481 38 A N -1.114 121.728 122.820 0.037 0.000 2.014 38 A HA -0.196 4.181 4.320 0.095 0.000 0.218 38 A C 0.738 178.338 177.584 0.027 0.000 1.163 38 A CA 2.153 54.229 52.037 0.065 0.000 0.652 38 A CB -0.665 18.382 19.000 0.079 0.000 0.808 38 A HN 0.479 8.411 8.150 0.016 0.228 0.449 39 A N -1.576 121.251 122.820 0.012 0.000 1.851 39 A HA -0.273 4.050 4.320 0.005 0.000 0.216 39 A C 2.436 180.025 177.584 0.009 0.000 1.195 39 A CA 2.854 54.895 52.037 0.006 0.000 0.622 39 A CB -0.815 18.185 19.000 0.001 0.000 0.831 39 A HN 0.387 8.355 8.150 0.001 0.183 0.444 40 A N -2.239 120.591 122.820 0.016 0.000 2.016 40 A HA -0.070 4.261 4.320 0.019 0.000 0.217 40 A C 1.654 179.258 177.584 0.034 0.000 1.162 40 A CA 2.253 54.306 52.037 0.027 0.000 0.662 40 A CB -0.115 18.908 19.000 0.038 0.000 0.812 40 A HN -0.476 7.682 8.150 0.013 0.000 0.450 41 V N -2.804 117.137 119.914 0.046 0.000 3.646 41 V HA 0.035 4.185 4.120 0.049 0.000 0.277 41 V C 0.986 177.065 176.094 -0.025 0.000 1.274 41 V CA -1.474 60.854 62.300 0.047 0.000 1.164 41 V CB -1.663 30.245 31.823 0.141 0.000 0.926 41 V HN -0.225 7.798 8.190 0.049 0.196 0.442 42 G N 0.461 109.249 108.800 -0.019 0.000 2.817 42 G HA2 -0.460 3.551 3.960 -0.032 0.000 0.226 42 G HA3 -0.460 3.481 3.960 -0.032 0.000 0.226 42 G C 0.205 175.051 174.900 -0.090 0.000 1.115 42 G CA 2.804 47.880 45.100 -0.041 0.000 0.750 42 G HN -0.417 7.660 8.290 -0.002 0.211 0.637 43 S N -1.146 114.489 115.700 -0.109 0.000 2.434 43 S HA -0.320 4.072 4.470 -0.131 0.000 0.243 43 S C 0.524 174.961 174.600 -0.271 0.000 1.045 43 S CA 2.206 60.303 58.200 -0.170 0.000 1.019 43 S CB 0.065 63.158 63.200 -0.178 0.000 0.811 43 S HN 0.176 8.427 8.310 -0.078 0.013 0.485 44 R N -1.379 118.938 120.500 -0.306 0.000 2.987 44 R HA 0.348 4.482 4.340 -0.344 0.000 0.248 44 R C -1.801 174.402 176.300 -0.162 0.000 1.264 44 R CA -2.383 53.491 56.100 -0.377 0.000 1.026 44 R CB 2.876 32.650 30.300 -0.876 0.000 1.286 44 R HN 0.397 8.362 8.270 -0.226 0.170 0.483 45 S N -1.259 114.381 115.700 -0.099 0.000 2.672 45 S HA 0.373 4.828 4.470 -0.025 0.000 0.276 45 S C -0.578 174.043 174.600 0.035 0.000 1.207 45 S CA -2.258 55.928 58.200 -0.022 0.000 1.002 45 S CB -0.637 62.550 63.200 -0.022 0.000 0.998 45 S HN 0.019 8.259 8.310 -0.116 0.000 0.542 46 P HA 0.079 4.583 4.420 0.139 0.000 0.224 46 P C 0.729 177.956 177.300 -0.122 0.000 1.157 46 P CA 1.796 64.940 63.100 0.074 0.000 0.799 46 P CB 0.513 32.295 31.700 0.135 0.000 0.809 47 E N -2.608 117.521 120.200 -0.117 0.000 2.274 47 E HA -0.263 3.888 4.350 -0.332 0.000 0.194 47 E C 1.671 178.122 176.600 -0.248 0.000 0.996 47 E CA 2.809 59.081 56.400 -0.214 0.000 0.840 47 E CB -0.940 28.702 29.700 -0.098 0.000 0.772 47 E HN 0.362 8.677 8.360 -0.046 0.017 0.491 48 E N -0.461 119.682 120.200 -0.094 0.000 2.190 48 E HA -0.051 4.285 4.350 -0.022 0.000 0.191 48 E C 2.039 178.638 176.600 -0.002 0.000 0.978 48 E CA 1.971 58.406 56.400 0.059 0.000 0.839 48 E CB -0.792 29.093 29.700 0.309 0.000 0.787 48 E HN 0.386 8.587 8.360 -0.027 0.143 0.473 49 C N -0.301 118.986 119.300 -0.021 0.000 2.410 49 C HA -0.325 4.196 4.460 0.100 0.000 0.281 49 C C 1.848 176.371 174.990 -0.778 0.000 1.318 49 C CA 5.071 64.026 59.018 -0.106 0.000 1.776 49 C CB -0.840 27.037 27.740 0.228 0.000 1.942 49 C HN -0.326 7.815 8.230 0.003 0.091 0.508 50 Q N 0.737 119.704 119.800 -1.389 0.000 2.033 50 Q HA -0.279 3.142 4.340 -1.531 0.000 0.196 50 Q C 1.746 177.497 176.000 -0.415 0.000 0.970 50 Q CA 3.611 58.633 55.803 -1.301 0.000 0.828 50 Q CB -0.261 27.688 28.738 -1.315 0.000 0.895 50 Q HN -0.285 7.257 8.270 -1.175 0.023 0.440 51 R N -0.846 119.446 120.500 -0.348 0.000 2.105 51 R HA -0.349 3.896 4.340 -0.159 0.000 0.239 51 R C 2.687 178.856 176.300 -0.219 0.000 1.135 51 R CA 3.568 59.546 56.100 -0.204 0.000 0.967 51 R CB -0.182 30.031 30.300 -0.146 0.000 0.861 51 R HN -0.585 7.453 8.270 -0.388 0.000 0.442 52 K N -0.689 119.507 120.400 -0.341 0.000 1.973 52 K HA -0.280 3.767 4.320 -0.455 0.000 0.210 52 K C 1.941 178.356 176.600 -0.309 0.000 1.045 52 K CA 2.457 58.437 56.287 -0.512 0.000 0.937 52 K CB -0.529 31.253 32.500 -1.196 0.000 0.721 52 K HN 0.154 8.067 8.250 -0.374 0.113 0.438 53 Y N 0.042 120.146 120.300 -0.326 0.000 2.114 53 Y HA -0.361 4.167 4.550 -0.240 -0.122 0.282 53 Y C 1.545 177.375 175.900 -0.117 0.000 1.165 53 Y CA 3.289 61.284 58.100 -0.175 0.000 1.148 53 Y CB 0.005 38.509 38.460 0.075 0.000 0.972 53 Y HN -0.621 7.597 8.280 -0.104 0.000 0.504 54 M N -4.626 115.064 119.600 0.151 0.000 2.146 54 M HA -0.478 4.116 4.480 0.191 0.000 0.256 54 M C 1.746 178.025 176.300 -0.036 0.000 1.075 54 M CA 3.477 58.826 55.300 0.083 0.000 1.082 54 M CB 0.096 32.707 32.600 0.018 0.000 1.355 54 M HN 0.275 8.524 8.290 0.125 0.116 0.402 55 E N -3.882 116.255 120.200 -0.106 0.000 2.072 55 E HA -0.199 4.093 4.350 -0.095 0.000 0.190 55 E C 0.821 177.330 176.600 -0.152 0.000 0.982 55 E CA 2.377 58.702 56.400 -0.125 0.000 0.803 55 E CB 0.577 30.191 29.700 -0.143 0.000 0.755 55 E HN -0.424 7.743 8.360 -0.130 0.115 0.453 56 N N -2.103 116.460 118.700 -0.230 0.000 2.904 56 N HA 0.502 5.119 4.740 -0.204 0.000 0.257 56 N C -1.515 173.678 175.510 -0.529 0.000 1.363 56 N CA -3.149 49.734 53.050 -0.278 0.000 0.856 56 N CB 0.460 38.809 38.487 -0.231 0.000 1.166 56 N HN -0.569 7.581 8.380 -0.259 0.075 0.499 57 P HA 0.027 3.502 4.420 -1.617 -0.026 0.214 57 P C 0.026 176.982 177.300 -0.573 0.000 1.162 57 P CA 2.118 64.783 63.100 -0.725 0.000 0.871 57 P CB 0.782 32.383 31.700 -0.165 0.000 0.783 58 R N -4.568 115.772 120.500 -0.267 0.000 3.262 58 R HA 0.031 4.265 4.340 -0.176 0.000 0.076 58 R C -0.331 175.916 176.300 -0.089 0.000 0.789 58 R CA 0.147 56.158 56.100 -0.148 0.000 2.301 58 R CB -0.092 30.173 30.300 -0.059 0.000 1.525 58 R HN -0.303 7.846 8.270 -0.202 0.000 0.473 59 G N 0.494 109.250 108.800 -0.074 0.000 3.364 59 G HA2 0.144 4.076 3.960 -0.046 0.000 0.191 59 G HA3 0.144 4.084 3.960 -0.033 0.000 0.191 59 G C 0.158 175.025 174.900 -0.054 0.000 1.352 59 G CA -0.295 44.775 45.100 -0.050 0.000 0.758 59 G HN -0.481 7.763 8.290 -0.076 0.000 0.730 60 K N 1.042 121.420 120.400 -0.036 0.000 1.973 60 K HA -0.201 4.099 4.320 -0.034 0.000 0.212 60 K C 1.522 178.098 176.600 -0.040 0.000 1.047 60 K CA 1.632 57.900 56.287 -0.032 0.000 0.937 60 K CB -0.078 32.411 32.500 -0.019 0.000 0.721 60 K HN 0.145 8.379 8.250 -0.026 0.000 0.440 61 G N -2.689 106.091 108.800 -0.032 0.000 2.545 61 G HA2 -0.200 3.749 3.960 -0.019 0.000 0.216 61 G HA3 -0.200 3.732 3.960 -0.047 0.000 0.216 61 G C -1.305 173.585 174.900 -0.016 0.000 1.314 61 G CA -0.681 44.401 45.100 -0.029 0.000 0.906 61 G HN -0.514 7.762 8.290 -0.023 0.000 0.563 62 S N 0.343 116.034 115.700 -0.015 0.000 2.603 62 S HA 0.144 4.609 4.470 -0.008 0.000 0.274 62 S C -1.498 173.089 174.600 -0.021 0.000 1.168 62 S CA -0.268 57.927 58.200 -0.009 0.000 0.963 62 S CB 1.526 64.728 63.200 0.002 0.000 1.078 62 S HN 0.272 8.571 8.310 -0.019 0.000 0.477 63 Q N 4.205 123.992 119.800 -0.023 0.000 2.306 63 Q HA 0.227 4.524 4.340 -0.072 0.000 0.265 63 Q C -1.249 174.728 176.000 -0.039 0.000 1.022 63 Q CA -0.731 55.043 55.803 -0.049 0.000 0.853 63 Q CB 1.446 30.158 28.738 -0.043 0.000 1.327 63 Q HN 0.245 8.509 8.270 -0.009 0.000 0.449 64 K N 2.574 122.918 120.400 -0.093 0.000 2.535 64 K HA 0.271 4.597 4.320 0.009 0.000 0.250 64 K C -1.216 175.307 176.600 -0.127 0.000 0.948 64 K CA -0.413 55.843 56.287 -0.052 0.000 0.796 64 K CB 1.150 33.635 32.500 -0.025 0.000 1.216 64 K HN 0.188 8.344 8.250 -0.155 0.000 0.432 65 H N 2.270 121.338 119.070 -0.003 0.000 2.348 65 H HA 0.084 4.637 4.556 -0.005 0.000 0.313 65 H C 0.306 175.633 175.328 -0.001 0.000 1.051 65 H CA 0.810 56.856 56.048 -0.003 0.000 1.420 65 H CB 1.508 31.268 29.762 -0.004 0.000 1.484 65 H HN 0.106 8.480 8.280 0.158 0.000 0.609 66 V N -3.486 116.511 119.914 0.138 0.000 2.837 66 V HA 0.327 4.487 4.120 0.066 0.000 0.310 66 V C -0.796 175.325 176.094 0.044 0.000 1.059 66 V CA -0.864 61.479 62.300 0.072 0.000 1.004 66 V CB 1.159 33.016 31.823 0.056 0.000 1.045 66 V HN -0.413 7.871 8.190 0.155 0.000 0.465 67 T N 2.227 116.799 114.554 0.030 0.000 3.110 67 T HA -0.389 3.971 4.350 0.018 0.000 0.445 67 T C -0.562 174.149 174.700 0.017 0.000 0.772 67 T CA 0.666 62.779 62.100 0.021 0.000 2.271 67 T CB -0.446 68.433 68.868 0.020 0.000 1.657 67 T HN 0.326 8.583 8.240 0.029 0.000 0.594 68 S N 1.907 117.614 115.700 0.012 0.000 2.569 68 S HA -0.213 4.258 4.470 0.001 0.000 0.274 68 S C 1.024 175.629 174.600 0.008 0.000 1.353 68 S CA 1.009 59.212 58.200 0.004 0.000 1.023 68 S CB 1.175 64.374 63.200 -0.002 0.000 0.876 68 S HN 0.017 8.335 8.310 0.013 0.000 0.540 69 G N 1.260 110.064 108.800 0.007 0.000 2.313 69 G HA2 -0.004 3.963 3.960 0.012 0.000 0.283 69 G HA3 -0.004 3.964 3.960 0.013 0.000 0.283 69 G C -2.080 172.829 174.900 0.014 0.000 1.476 69 G CA -0.558 44.549 45.100 0.011 0.000 1.054 69 G HN 0.077 8.369 8.290 0.003 0.000 0.550 70 P HA 0.071 4.501 4.420 0.016 0.000 0.282 70 P C -1.287 176.026 177.300 0.022 0.000 1.274 70 P CA 0.112 63.222 63.100 0.018 0.000 0.770 70 P CB -0.009 31.702 31.700 0.019 0.000 0.867 71 S N 4.919 120.631 115.700 0.020 0.000 2.475 71 S HA 0.244 4.729 4.470 0.026 0.000 0.298 71 S C -0.463 174.152 174.600 0.024 0.000 1.119 71 S CA -0.253 57.961 58.200 0.022 0.000 1.085 71 S CB 1.321 64.531 63.200 0.017 0.000 1.028 71 S HN 0.245 8.565 8.310 0.017 0.000 0.489 72 S N 3.273 118.992 115.700 0.031 0.000 3.624 72 S HA 0.135 4.620 4.470 0.026 0.000 0.244 72 S C -0.313 174.309 174.600 0.036 0.000 1.115 72 S CA 0.125 58.345 58.200 0.032 0.000 0.820 72 S CB 0.935 64.156 63.200 0.035 0.000 0.964 72 S HN 0.462 8.793 8.310 0.036 0.000 0.508 73 G N 0.000 108.829 108.800 0.048 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.985 3.960 0.042 0.000 0.244 73 G CA 0.000 45.133 45.100 0.054 0.000 0.502 73 G HN 0.000 8.324 8.290 0.056 0.000 0.925