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 2dkz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPWQ PPADLSGLSI EEVSKSLRFI GLSEDVISFF VTEKIDGNLL DATA SEQUENCE VQLTEEILSE DFKLSKLQVK KIMQFINGSG PSSG 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 0.244 1 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 S N 3.156 118.862 115.700 0.011 0.000 2.452 2 S HA 0.253 4.730 4.470 0.011 0.000 0.284 2 S C 0.282 174.889 174.600 0.010 0.000 1.171 2 S CA -0.483 57.723 58.200 0.010 0.000 1.064 2 S CB 0.821 64.026 63.200 0.009 0.000 0.967 2 S HN 0.019 8.335 8.310 0.010 0.000 0.484 3 S N 3.394 119.101 115.700 0.011 0.000 3.654 3 S HA -0.254 4.223 4.470 0.011 0.000 0.640 3 S C -0.451 174.156 174.600 0.012 0.000 2.223 3 S CA 0.328 58.535 58.200 0.011 0.000 2.391 3 S CB 0.501 63.706 63.200 0.009 0.000 0.328 3 S HN 0.342 8.659 8.310 0.012 0.000 1.790 4 G N -0.934 107.873 108.800 0.011 0.000 2.725 4 G HA2 -0.208 3.758 3.960 0.010 0.000 0.220 4 G HA3 -0.208 3.759 3.960 0.012 0.000 0.220 4 G C -1.462 173.447 174.900 0.015 0.000 1.357 4 G CA -0.624 44.483 45.100 0.012 0.000 0.866 4 G HN -0.200 8.095 8.290 0.010 0.000 0.548 5 S N 0.950 116.659 115.700 0.016 0.000 2.404 5 S HA 0.411 4.894 4.470 0.021 0.000 0.309 5 S C -0.838 173.778 174.600 0.026 0.000 1.076 5 S CA 0.133 58.345 58.200 0.021 0.000 1.095 5 S CB -0.311 62.901 63.200 0.019 0.000 0.972 5 S HN -0.003 8.316 8.310 0.014 0.000 0.484 6 S N 3.746 119.465 115.700 0.032 0.000 2.656 6 S HA 0.216 4.709 4.470 0.038 0.000 0.273 6 S C -1.889 172.741 174.600 0.050 0.000 1.168 6 S CA -0.004 58.219 58.200 0.037 0.000 0.817 6 S CB 1.388 64.606 63.200 0.030 0.000 1.146 6 S HN 0.063 8.392 8.310 0.032 0.000 0.475 7 G N 1.727 110.561 108.800 0.055 0.000 2.851 7 G HA2 -0.148 3.849 3.960 0.062 0.000 0.272 7 G HA3 -0.148 3.855 3.960 0.072 0.000 0.272 7 G C -2.719 172.244 174.900 0.106 0.000 1.100 7 G CA -0.842 44.301 45.100 0.072 0.000 1.197 7 G HN -0.040 8.279 8.290 0.048 0.000 0.561 8 P HA 0.031 4.547 4.420 0.160 0.000 0.271 8 P C -1.056 176.352 177.300 0.181 0.000 1.226 8 P CA -0.550 62.633 63.100 0.139 0.000 0.765 8 P CB 0.874 32.635 31.700 0.102 0.000 0.835 9 W N 3.998 125.327 121.300 0.049 0.000 2.381 9 W HA 0.157 4.838 4.660 0.034 0.000 0.329 9 W C -1.727 174.830 176.519 0.064 0.000 1.157 9 W CA 0.021 57.392 57.345 0.045 0.000 1.240 9 W CB 1.235 30.716 29.460 0.036 0.000 1.199 9 W HN -0.066 8.345 8.180 0.384 0.000 0.579 10 Q N 4.635 123.795 119.800 -1.065 0.000 2.511 10 Q HA 0.298 4.228 4.340 -0.684 0.000 0.289 10 Q C -2.588 172.430 176.000 -1.637 0.000 1.021 10 Q CA -2.286 52.884 55.803 -1.055 0.000 0.785 10 Q CB 3.468 31.925 28.738 -0.468 0.000 1.472 10 Q HN -0.038 7.381 8.270 -1.418 0.000 0.411 11 P HA 0.202 4.316 4.420 -0.509 0.000 0.272 11 P C -1.924 175.106 177.300 -0.449 0.000 1.223 11 P CA -1.126 61.632 63.100 -0.570 0.000 0.784 11 P CB -0.256 31.343 31.700 -0.168 0.000 0.923 12 P HA -0.002 4.281 4.420 -0.227 0.000 0.288 12 P C -0.522 176.649 177.300 -0.214 0.000 1.291 12 P CA -0.595 62.380 63.100 -0.208 0.000 0.766 12 P CB 0.428 32.063 31.700 -0.107 0.000 1.242 13 A N -2.314 120.408 122.820 -0.164 0.000 1.929 13 A HA -0.156 4.048 4.320 -0.193 0.000 0.216 13 A C -0.202 177.291 177.584 -0.152 0.000 1.176 13 A CA 1.498 53.440 52.037 -0.159 0.000 0.628 13 A CB -0.157 18.773 19.000 -0.116 0.000 0.816 13 A HN 0.042 8.112 8.150 -0.133 0.000 0.444 14 D N -1.480 118.853 120.400 -0.112 0.000 2.256 14 D HA 0.106 4.683 4.640 -0.105 0.000 0.246 14 D C -0.640 175.619 176.300 -0.068 0.000 1.042 14 D CA -0.537 53.411 54.000 -0.087 0.000 0.841 14 D CB 1.816 42.585 40.800 -0.052 0.000 1.223 14 D HN -0.268 8.044 8.370 -0.096 0.000 0.470 15 L N 1.517 122.703 121.223 -0.062 0.000 2.783 15 L HA 0.207 4.558 4.340 0.019 0.000 0.236 15 L C -0.276 176.617 176.870 0.037 0.000 1.225 15 L CA -0.350 54.490 54.840 -0.001 0.000 1.026 15 L CB 0.216 42.276 42.059 0.002 0.000 1.314 15 L HN 0.174 8.356 8.230 -0.079 0.000 0.489 16 S N 0.238 115.950 115.700 0.019 0.000 2.891 16 S HA 0.110 4.606 4.470 0.043 0.000 0.186 16 S C -0.469 174.151 174.600 0.033 0.000 1.401 16 S CA -0.825 57.392 58.200 0.029 0.000 1.035 16 S CB -1.190 62.018 63.200 0.015 0.000 1.293 16 S HN -0.225 7.983 8.310 -0.001 0.101 0.493 17 G N 2.319 111.148 108.800 0.050 0.000 3.751 17 G HA2 -0.150 3.836 3.960 0.045 0.000 0.216 17 G HA3 -0.150 3.835 3.960 0.042 0.000 0.216 17 G C -1.149 173.792 174.900 0.068 0.000 0.911 17 G CA 0.255 45.385 45.100 0.050 0.000 0.869 17 G HN -0.410 7.918 8.290 0.064 0.000 0.462 18 L N 0.989 122.265 121.223 0.089 0.000 2.516 18 L HA -0.131 4.281 4.340 0.120 0.000 0.288 18 L C 0.171 177.102 176.870 0.102 0.000 1.246 18 L CA 0.553 55.463 54.840 0.117 0.000 0.844 18 L CB 0.303 42.458 42.059 0.160 0.000 1.106 18 L HN -0.264 8.018 8.230 0.086 0.000 0.509 19 S N 1.454 117.210 115.700 0.095 0.000 2.713 19 S HA 0.189 4.701 4.470 0.070 0.000 0.283 19 S C 1.134 175.782 174.600 0.080 0.000 1.161 19 S CA -1.195 57.049 58.200 0.073 0.000 0.999 19 S CB 1.805 65.036 63.200 0.051 0.000 1.039 19 S HN -0.158 8.213 8.310 0.103 0.000 0.548 20 I N 1.635 122.248 120.570 0.071 0.000 2.315 20 I HA -0.423 3.999 4.170 0.111 -0.185 0.251 20 I C 2.185 178.341 176.117 0.065 0.000 1.125 20 I CA 3.592 64.941 61.300 0.081 0.000 1.392 20 I CB -0.212 37.828 38.000 0.067 0.000 1.065 20 I HN 0.542 8.788 8.210 0.060 0.000 0.424 21 E N -0.071 120.148 120.200 0.032 0.000 2.051 21 E HA -0.223 4.124 4.350 -0.005 0.000 0.189 21 E C 2.204 178.786 176.600 -0.029 0.000 0.979 21 E CA 3.350 59.746 56.400 -0.008 0.000 0.803 21 E CB -0.274 29.406 29.700 -0.034 0.000 0.761 21 E HN 0.109 8.459 8.360 0.031 0.028 0.451 22 E N -0.945 119.253 120.200 -0.002 0.000 2.171 22 E HA -0.272 3.998 4.350 -0.133 0.000 0.197 22 E C 2.371 179.028 176.600 0.094 0.000 0.997 22 E CA 2.594 59.008 56.400 0.022 0.000 0.810 22 E CB -0.816 28.974 29.700 0.150 0.000 0.738 22 E HN 0.190 8.563 8.360 0.021 0.000 0.467 23 V N -1.202 118.775 119.914 0.105 0.000 2.332 23 V HA -0.471 3.740 4.120 0.151 0.000 0.248 23 V C 1.427 177.538 176.094 0.028 0.000 1.055 23 V CA 4.261 66.629 62.300 0.112 0.000 1.038 23 V CB -0.685 31.235 31.823 0.162 0.000 0.651 23 V HN -0.147 8.080 8.190 0.098 0.021 0.450 24 S N -1.136 114.571 115.700 0.011 0.000 2.402 24 S HA -0.316 4.134 4.470 -0.033 0.000 0.233 24 S C 1.586 176.157 174.600 -0.048 0.000 1.030 24 S CA 2.947 61.130 58.200 -0.028 0.000 1.003 24 S CB -0.525 62.658 63.200 -0.028 0.000 0.813 24 S HN -0.318 7.921 8.310 0.026 0.088 0.477 25 K N 0.058 120.433 120.400 -0.043 0.000 2.284 25 K HA 0.048 4.368 4.320 0.001 0.000 0.198 25 K C 1.929 178.658 176.600 0.216 0.000 1.048 25 K CA 1.446 57.738 56.287 0.008 0.000 0.987 25 K CB 0.167 32.490 32.500 -0.295 0.000 0.800 25 K HN -0.701 7.385 8.250 -0.053 0.133 0.486 26 S N 1.528 117.349 115.700 0.201 0.000 2.359 26 S HA -0.261 4.462 4.470 0.421 0.000 0.224 26 S C 2.468 176.904 174.600 -0.273 0.000 1.035 26 S CA 3.672 61.972 58.200 0.167 0.000 1.018 26 S CB -0.353 62.956 63.200 0.181 0.000 0.876 26 S HN -0.140 8.142 8.310 0.145 0.115 0.448 27 L N -0.280 120.728 121.223 -0.358 0.000 2.217 27 L HA -0.268 3.630 4.340 -0.736 0.000 0.211 27 L C 1.247 178.010 176.870 -0.178 0.000 1.107 27 L CA 2.425 57.001 54.840 -0.441 0.000 0.783 27 L CB -0.629 41.184 42.059 -0.409 0.000 0.919 27 L HN -0.429 7.656 8.230 -0.242 0.000 0.442 28 R N -2.132 118.343 120.500 -0.042 0.000 2.139 28 R HA -0.407 3.923 4.340 -0.017 0.000 0.243 28 R C 1.732 178.089 176.300 0.094 0.000 1.145 28 R CA 3.080 59.200 56.100 0.033 0.000 0.976 28 R CB -0.504 29.849 30.300 0.088 0.000 0.866 28 R HN -0.079 8.039 8.270 -0.032 0.132 0.449 29 F N -0.774 119.181 119.950 0.009 0.000 2.065 29 F HA -0.285 4.286 4.527 0.074 0.000 0.298 29 F C 1.623 177.435 175.800 0.020 0.000 1.112 29 F CA 3.026 61.059 58.000 0.055 0.000 1.212 29 F CB 0.221 39.310 39.000 0.148 0.000 0.975 29 F HN -0.790 7.649 8.300 0.275 0.026 0.476 30 I N -7.990 112.596 120.570 0.027 0.000 2.617 30 I HA 0.048 4.128 4.170 -0.151 0.000 0.256 30 I C 0.497 176.556 176.117 -0.096 0.000 1.167 30 I CA 0.332 61.591 61.300 -0.067 0.000 1.469 30 I CB 0.703 38.705 38.000 0.003 0.000 1.098 30 I HN -0.745 7.524 8.210 0.097 0.000 0.436 31 G N 0.554 109.304 108.800 -0.083 0.000 2.858 31 G HA2 -0.325 3.598 3.960 -0.060 0.000 0.266 31 G HA3 -0.325 3.591 3.960 -0.073 0.000 0.266 31 G C -1.362 173.493 174.900 -0.075 0.000 1.023 31 G CA -0.292 44.764 45.100 -0.073 0.000 1.172 31 G HN -0.296 7.845 8.290 -0.072 0.106 0.523 32 L N 1.850 123.020 121.223 -0.089 0.000 2.347 32 L HA 0.223 4.518 4.340 -0.076 0.000 0.268 32 L C -0.255 176.580 176.870 -0.058 0.000 1.019 32 L CA -1.748 53.039 54.840 -0.089 0.000 0.806 32 L CB 2.208 44.180 42.059 -0.144 0.000 1.339 32 L HN -0.321 7.852 8.230 -0.095 0.000 0.463 33 S N 0.214 115.891 115.700 -0.039 0.000 2.576 33 S HA 0.040 4.505 4.470 -0.009 0.000 0.276 33 S C 0.955 175.557 174.600 0.002 0.000 1.339 33 S CA -0.377 57.819 58.200 -0.007 0.000 1.039 33 S CB 1.183 64.394 63.200 0.019 0.000 0.902 33 S HN -0.067 8.216 8.310 -0.045 0.000 0.516 34 E N 5.193 125.398 120.200 0.009 0.000 2.209 34 E HA -0.353 3.995 4.350 -0.003 0.000 0.196 34 E C 1.462 178.084 176.600 0.038 0.000 0.993 34 E CA 2.937 59.343 56.400 0.010 0.000 0.819 34 E CB -0.025 29.677 29.700 0.004 0.000 0.745 34 E HN 0.571 8.935 8.360 0.007 0.000 0.477 35 D N -0.410 120.035 120.400 0.074 0.000 2.149 35 D HA -0.121 4.560 4.640 0.068 0.000 0.201 35 D C 2.334 178.811 176.300 0.296 0.000 0.972 35 D CA 3.210 57.295 54.000 0.142 0.000 0.835 35 D CB 0.072 40.983 40.800 0.184 0.000 0.966 35 D HN -0.661 7.713 8.370 0.065 0.035 0.476 36 V N 0.919 120.968 119.914 0.225 0.000 2.261 36 V HA -0.481 3.865 4.120 0.375 0.000 0.246 36 V C 1.874 178.061 176.094 0.153 0.000 1.047 36 V CA 3.510 65.934 62.300 0.206 0.000 1.015 36 V CB 0.058 31.875 31.823 -0.011 0.000 0.642 36 V HN -0.931 7.249 8.190 0.132 0.089 0.446 37 I N -1.371 119.209 120.570 0.017 0.000 2.091 37 I HA -0.640 3.432 4.170 -0.162 0.000 0.239 37 I C 1.858 178.047 176.117 0.120 0.000 1.061 37 I CA 4.529 65.814 61.300 -0.024 0.000 1.317 37 I CB -0.391 37.583 38.000 -0.043 0.000 1.031 37 I HN -0.603 7.607 8.210 0.001 0.000 0.401 38 S N -0.735 115.029 115.700 0.108 0.000 2.419 38 S HA -0.355 4.162 4.470 0.078 0.000 0.235 38 S C 2.147 176.847 174.600 0.167 0.000 1.019 38 S CA 3.083 61.336 58.200 0.089 0.000 0.982 38 S CB -0.252 62.948 63.200 -0.001 0.000 0.789 38 S HN -0.728 7.627 8.310 0.075 0.000 0.490 39 F N 0.878 120.957 119.950 0.215 0.000 2.269 39 F HA -0.297 4.358 4.527 0.214 0.000 0.301 39 F C 1.311 177.382 175.800 0.451 0.000 1.082 39 F CA 3.465 61.655 58.000 0.316 0.000 1.360 39 F CB 0.058 39.289 39.000 0.386 0.000 1.041 39 F HN -0.307 8.095 8.300 0.395 0.136 0.512 40 F N -2.507 117.643 119.950 0.333 0.000 2.262 40 F HA -0.124 4.647 4.527 0.407 0.000 0.292 40 F C 1.307 177.211 175.800 0.173 0.000 1.081 40 F CA 2.775 60.935 58.000 0.267 0.000 1.355 40 F CB 0.097 39.178 39.000 0.136 0.000 1.069 40 F HN -0.324 8.233 8.300 0.693 0.159 0.506 41 V N -0.008 120.088 119.914 0.303 0.000 2.490 41 V HA -0.383 3.832 4.120 0.157 0.000 0.250 41 V C 2.619 178.779 176.094 0.110 0.000 1.061 41 V CA 3.197 65.595 62.300 0.163 0.000 1.064 41 V CB -0.445 31.440 31.823 0.103 0.000 0.670 41 V HN -0.437 7.944 8.190 0.318 0.000 0.461 42 T N 0.730 115.348 114.554 0.107 0.000 3.023 42 T HA -0.204 4.161 4.350 0.026 0.000 0.266 42 T C 0.593 175.323 174.700 0.051 0.000 1.093 42 T CA 2.894 65.023 62.100 0.047 0.000 1.129 42 T CB -0.091 68.771 68.868 -0.011 0.000 0.899 42 T HN -0.135 8.177 8.240 0.149 0.018 0.491 43 E N -1.103 119.151 120.200 0.091 0.000 2.394 43 E HA 0.038 4.392 4.350 0.007 0.000 0.191 43 E C -1.468 175.147 176.600 0.026 0.000 1.044 43 E CA -0.523 55.899 56.400 0.036 0.000 0.939 43 E CB -0.661 29.044 29.700 0.008 0.000 1.089 43 E HN -0.676 7.631 8.360 0.155 0.145 0.456 44 K N -3.000 117.429 120.400 0.047 0.000 3.020 44 K HA -0.443 3.907 4.320 0.051 0.000 0.266 44 K C -1.103 175.532 176.600 0.057 0.000 1.067 44 K CA 0.959 57.273 56.287 0.044 0.000 0.780 44 K CB -1.758 30.755 32.500 0.022 0.000 1.220 44 K HN -0.603 7.576 8.250 0.056 0.104 0.483 45 I N -0.820 119.801 120.570 0.085 0.000 2.452 45 I HA -0.149 4.058 4.170 0.061 0.000 0.287 45 I C -0.614 175.595 176.117 0.155 0.000 1.079 45 I CA -1.044 60.314 61.300 0.098 0.000 1.387 45 I CB -1.512 36.514 38.000 0.043 0.000 1.404 45 I HN 0.127 8.367 8.210 0.106 0.033 0.522 46 D N 5.274 125.752 120.400 0.131 0.000 2.689 46 D HA 0.140 4.868 4.640 0.147 0.000 0.255 46 D C 0.365 176.756 176.300 0.152 0.000 1.113 46 D CA -1.591 52.489 54.000 0.133 0.000 1.115 46 D CB 2.180 43.035 40.800 0.093 0.000 1.334 46 D HN -0.185 8.248 8.370 0.105 0.000 0.621 47 G N -2.163 106.718 108.800 0.136 0.000 2.433 47 G HA2 -0.450 3.615 3.960 0.175 0.000 0.216 47 G HA3 -0.450 3.732 3.960 0.123 -0.148 0.216 47 G C 1.347 176.313 174.900 0.111 0.000 1.186 47 G CA 2.402 47.585 45.100 0.138 0.000 0.779 47 G HN 0.213 8.481 8.290 0.120 0.094 0.543 48 N N 1.041 119.792 118.700 0.084 0.000 2.289 48 N HA -0.239 4.536 4.740 0.059 0.000 0.184 48 N C 1.907 177.459 175.510 0.070 0.000 1.016 48 N CA 2.770 55.859 53.050 0.065 0.000 0.872 48 N CB 0.163 38.680 38.487 0.050 0.000 0.973 48 N HN -0.282 8.322 8.380 0.081 -0.175 0.433 49 L N -0.986 120.287 121.223 0.083 0.000 2.095 49 L HA -0.143 4.234 4.340 0.061 0.000 0.204 49 L C 1.515 178.446 176.870 0.102 0.000 1.080 49 L CA 2.220 57.107 54.840 0.078 0.000 0.759 49 L CB -0.771 41.331 42.059 0.071 0.000 0.914 49 L HN -0.904 7.407 8.230 0.091 -0.026 0.439 50 L N 0.038 121.351 121.223 0.150 0.000 1.990 50 L HA -0.311 4.162 4.340 0.222 0.000 0.213 50 L C 2.563 179.524 176.870 0.152 0.000 1.072 50 L CA 3.245 58.208 54.840 0.205 0.000 0.755 50 L CB -0.335 41.893 42.059 0.282 0.000 0.889 50 L HN 0.106 8.327 8.230 0.159 0.105 0.432 51 V N -7.160 112.825 119.914 0.118 0.000 2.568 51 V HA -0.378 3.789 4.120 0.078 0.000 0.253 51 V C 1.004 177.136 176.094 0.065 0.000 1.072 51 V CA 2.836 65.183 62.300 0.078 0.000 1.084 51 V CB -0.231 31.623 31.823 0.052 0.000 0.676 51 V HN -0.568 7.694 8.190 0.119 0.000 0.469 52 Q N -2.481 117.359 119.800 0.067 0.000 2.245 52 Q HA -0.130 4.237 4.340 0.044 0.000 0.201 52 Q C 0.557 176.594 176.000 0.061 0.000 0.955 52 Q CA 0.831 56.666 55.803 0.054 0.000 0.870 52 Q CB 0.494 29.261 28.738 0.047 0.000 0.945 52 Q HN -0.912 7.255 8.270 0.076 0.149 0.461 53 L N -0.591 120.680 121.223 0.080 0.000 2.456 53 L HA -0.171 4.222 4.340 0.088 0.000 0.272 53 L C -0.991 175.926 176.870 0.078 0.000 1.189 53 L CA 0.751 55.645 54.840 0.089 0.000 0.846 53 L CB 0.505 42.626 42.059 0.102 0.000 1.111 53 L HN -0.596 7.547 8.230 0.091 0.142 0.475 54 T N -5.228 109.369 114.554 0.072 0.000 2.907 54 T HA 0.229 4.612 4.350 0.055 0.000 0.290 54 T C 0.246 174.981 174.700 0.059 0.000 1.066 54 T CA -2.469 59.666 62.100 0.058 0.000 1.012 54 T CB 3.354 72.249 68.868 0.045 0.000 1.184 54 T HN -0.421 7.867 8.240 0.081 0.000 0.522 55 E N 1.800 122.028 120.200 0.046 0.000 2.160 55 E HA -0.420 3.955 4.350 0.041 0.000 0.195 55 E C 1.600 178.226 176.600 0.044 0.000 0.991 55 E CA 3.866 60.291 56.400 0.041 0.000 0.810 55 E CB -0.072 29.647 29.700 0.031 0.000 0.742 55 E HN 0.702 9.087 8.360 0.041 0.000 0.466 56 E N -1.516 118.709 120.200 0.042 0.000 2.072 56 E HA -0.246 4.124 4.350 0.034 0.000 0.191 56 E C 2.577 179.208 176.600 0.052 0.000 0.985 56 E CA 2.735 59.158 56.400 0.039 0.000 0.801 56 E CB -0.096 29.622 29.700 0.030 0.000 0.750 56 E HN -0.533 7.830 8.360 0.039 0.021 0.452 57 I N -0.706 119.904 120.570 0.067 0.000 2.546 57 I HA -0.368 3.838 4.170 0.061 0.000 0.255 57 I C 1.618 177.836 176.117 0.168 0.000 1.163 57 I CA 3.737 65.092 61.300 0.091 0.000 1.457 57 I CB -0.073 37.983 38.000 0.093 0.000 1.092 57 I HN -0.682 7.489 8.210 0.062 0.076 0.434 58 L N -1.671 119.647 121.223 0.158 0.000 2.240 58 L HA -0.323 4.246 4.340 0.380 0.000 0.211 58 L C 1.574 178.530 176.870 0.144 0.000 1.106 58 L CA 3.206 58.157 54.840 0.184 0.000 0.793 58 L CB -0.285 41.805 42.059 0.052 0.000 0.927 58 L HN 0.240 8.411 8.230 0.107 0.123 0.446 59 S N -2.351 113.402 115.700 0.087 0.000 2.483 59 S HA -0.021 4.481 4.470 0.054 0.000 0.221 59 S C 2.213 176.840 174.600 0.046 0.000 1.030 59 S CA 2.276 60.509 58.200 0.056 0.000 0.925 59 S CB 0.094 63.316 63.200 0.036 0.000 0.795 59 S HN -0.400 7.825 8.310 0.079 0.132 0.511 60 E N 1.362 121.590 120.200 0.047 0.000 2.024 60 E HA -0.204 4.156 4.350 0.016 0.000 0.190 60 E C 0.589 177.192 176.600 0.006 0.000 0.974 60 E CA 2.886 59.299 56.400 0.022 0.000 0.810 60 E CB 0.212 29.923 29.700 0.017 0.000 0.775 60 E HN -0.047 8.252 8.360 0.060 0.097 0.453 61 D N -2.357 118.044 120.400 0.001 0.000 2.121 61 D HA -0.087 4.500 4.640 -0.087 0.000 0.209 61 D C 2.023 178.256 176.300 -0.111 0.000 0.981 61 D CA 1.966 55.915 54.000 -0.084 0.000 0.875 61 D CB 0.509 41.218 40.800 -0.153 0.000 1.016 61 D HN -0.731 7.562 8.370 0.034 0.097 0.452 62 F N -2.409 117.486 119.950 -0.091 0.000 2.120 62 F HA -0.302 4.111 4.527 -0.189 0.000 0.300 62 F C -0.072 175.636 175.800 -0.152 0.000 1.095 62 F CA 2.347 60.257 58.000 -0.150 0.000 1.249 62 F CB 0.517 39.437 39.000 -0.132 0.000 0.995 62 F HN -0.684 7.693 8.300 0.129 0.000 0.480 63 K N -5.234 115.222 120.400 0.094 0.000 3.088 63 K HA -0.437 4.035 4.320 0.036 -0.130 0.273 63 K C -0.414 176.193 176.600 0.011 0.000 1.111 63 K CA 0.502 56.808 56.287 0.031 0.000 0.803 63 K CB -2.026 30.474 32.500 0.001 0.000 1.226 63 K HN -0.555 7.684 8.250 0.131 0.090 0.485 64 L N -3.059 118.179 121.223 0.024 0.000 2.461 64 L HA -0.178 4.129 4.340 -0.054 0.000 0.259 64 L C 0.778 177.642 176.870 -0.009 0.000 1.248 64 L CA 1.061 55.889 54.840 -0.021 0.000 0.823 64 L CB 0.456 42.492 42.059 -0.038 0.000 1.111 64 L HN -0.687 7.563 8.230 0.083 0.030 0.516 65 S N -0.149 115.542 115.700 -0.014 0.000 2.587 65 S HA -0.158 4.312 4.470 -0.001 0.000 0.260 65 S C 0.742 175.339 174.600 -0.005 0.000 1.353 65 S CA 0.582 58.779 58.200 -0.006 0.000 0.995 65 S CB 0.852 64.049 63.200 -0.005 0.000 0.912 65 S HN 0.038 8.680 8.310 -0.022 -0.345 0.568 66 K N 1.480 121.879 120.400 -0.001 0.000 2.148 66 K HA -0.254 4.068 4.320 0.004 0.000 0.204 66 K C 2.213 178.812 176.600 -0.002 0.000 1.050 66 K CA 3.026 59.313 56.287 0.001 0.000 0.942 66 K CB -0.231 32.271 32.500 0.003 0.000 0.724 66 K HN 0.470 8.721 8.250 0.001 0.000 0.446 67 L N -0.659 120.561 121.223 -0.006 0.000 2.044 67 L HA -0.142 4.195 4.340 -0.005 0.000 0.205 67 L C 2.001 178.861 176.870 -0.017 0.000 1.075 67 L CA 2.796 57.630 54.840 -0.009 0.000 0.747 67 L CB -1.273 40.780 42.059 -0.010 0.000 0.903 67 L HN -0.173 8.038 8.230 -0.005 0.017 0.435 68 Q N -1.042 118.742 119.800 -0.025 0.000 2.002 68 Q HA -0.338 3.969 4.340 -0.056 0.000 0.204 68 Q C 2.437 178.412 176.000 -0.043 0.000 0.988 68 Q CA 3.864 59.640 55.803 -0.046 0.000 0.843 68 Q CB -0.236 28.469 28.738 -0.054 0.000 0.908 68 Q HN 0.095 8.353 8.270 -0.021 0.000 0.420 69 V N -1.139 118.759 119.914 -0.027 0.000 2.546 69 V HA -0.485 3.621 4.120 -0.023 0.000 0.254 69 V C 1.932 178.026 176.094 0.001 0.000 1.076 69 V CA 4.673 66.966 62.300 -0.013 0.000 1.087 69 V CB -0.721 31.104 31.823 0.003 0.000 0.674 69 V HN -0.201 7.976 8.190 -0.022 0.000 0.470 70 K N -0.952 119.448 120.400 0.001 0.000 2.167 70 K HA -0.193 4.137 4.320 0.017 0.000 0.203 70 K C 2.264 178.874 176.600 0.017 0.000 1.052 70 K CA 2.518 58.812 56.287 0.011 0.000 0.956 70 K CB -0.331 32.173 32.500 0.008 0.000 0.735 70 K HN -0.661 7.448 8.250 -0.005 0.139 0.451 71 K N 0.289 120.691 120.400 0.003 0.000 2.116 71 K HA -0.143 4.195 4.320 0.030 0.000 0.203 71 K C 2.684 179.302 176.600 0.030 0.000 1.052 71 K CA 2.974 59.267 56.287 0.010 0.000 0.952 71 K CB 0.055 32.539 32.500 -0.026 0.000 0.729 71 K HN -0.261 7.868 8.250 -0.011 0.114 0.446 72 I N 0.187 120.753 120.570 -0.006 0.000 2.252 72 I HA -0.517 3.642 4.170 -0.018 0.000 0.245 72 I C 1.736 177.918 176.117 0.109 0.000 1.102 72 I CA 3.900 65.207 61.300 0.011 0.000 1.385 72 I CB 0.006 37.980 38.000 -0.043 0.000 1.064 72 I HN 0.472 8.665 8.210 -0.028 0.000 0.414 73 M N -0.871 118.773 119.600 0.074 0.000 2.080 73 M HA -0.499 4.031 4.480 0.082 0.000 0.260 73 M C 2.117 178.469 176.300 0.086 0.000 1.068 73 M CA 3.648 58.993 55.300 0.075 0.000 1.109 73 M CB -0.663 31.965 32.600 0.047 0.000 1.342 73 M HN -0.647 7.669 8.290 0.044 0.000 0.405 74 Q N -2.473 117.381 119.800 0.090 0.000 2.226 74 Q HA -0.310 4.063 4.340 0.055 0.000 0.204 74 Q C 2.767 178.842 176.000 0.123 0.000 0.975 74 Q CA 2.842 58.697 55.803 0.088 0.000 0.866 74 Q CB -0.194 28.596 28.738 0.086 0.000 0.915 74 Q HN -0.504 7.814 8.270 0.079 0.000 0.440 75 F N -0.453 119.506 119.950 0.016 0.000 2.234 75 F HA -0.249 4.297 4.527 0.032 0.000 0.296 75 F C 0.783 176.587 175.800 0.006 0.000 1.089 75 F CA 2.427 60.438 58.000 0.018 0.000 1.343 75 F CB 0.328 39.337 39.000 0.014 0.000 1.040 75 F HN -0.784 7.525 8.300 0.274 0.156 0.498 76 I N -2.253 118.376 120.570 0.098 0.000 2.133 76 I HA -0.541 3.617 4.170 -0.019 0.000 0.238 76 I C 1.809 177.890 176.117 -0.060 0.000 1.074 76 I CA 2.852 64.161 61.300 0.015 0.000 1.342 76 I CB -0.069 37.981 38.000 0.083 0.000 1.053 76 I HN -0.509 7.732 8.210 0.196 0.086 0.404 77 N N -2.710 115.976 118.700 -0.024 0.000 2.039 77 N HA -0.196 4.524 4.740 -0.033 0.000 0.193 77 N C 1.568 177.036 175.510 -0.070 0.000 1.044 77 N CA 2.373 55.403 53.050 -0.034 0.000 0.847 77 N CB 0.741 39.223 38.487 -0.008 0.000 1.030 77 N HN -0.163 8.225 8.380 0.013 0.000 0.422 78 G N -0.748 108.009 108.800 -0.072 0.000 2.345 78 G HA2 -0.320 3.637 3.960 -0.111 0.000 0.218 78 G HA3 -0.320 3.567 3.960 -0.121 0.000 0.218 78 G C -0.792 174.083 174.900 -0.042 0.000 1.058 78 G CA 0.213 45.258 45.100 -0.091 0.000 0.632 78 G HN -0.267 8.000 8.290 -0.040 0.000 0.508 79 S N 1.608 117.291 115.700 -0.029 0.000 2.560 79 S HA -0.054 4.405 4.470 -0.018 0.000 0.284 79 S C -0.638 173.962 174.600 -0.001 0.000 1.327 79 S CA 1.300 59.491 58.200 -0.015 0.000 1.055 79 S CB 0.649 63.842 63.200 -0.013 0.000 0.868 79 S HN -0.261 7.940 8.310 -0.033 0.090 0.506 80 G N 2.004 110.805 108.800 0.003 0.000 4.132 80 G HA2 0.152 4.118 3.960 0.011 0.000 0.269 80 G HA3 0.152 4.122 3.960 0.017 0.000 0.269 80 G C -1.270 173.635 174.900 0.008 0.000 2.594 80 G CA -0.249 44.857 45.100 0.010 0.000 0.600 80 G HN -0.039 8.250 8.290 -0.001 0.000 0.341 81 P HA 0.056 4.477 4.420 0.002 0.000 0.223 81 P C -0.207 177.096 177.300 0.004 0.000 1.151 81 P CA 0.813 63.915 63.100 0.003 0.000 0.787 81 P CB 0.430 32.131 31.700 0.001 0.000 0.788 82 S N -1.649 114.054 115.700 0.006 0.000 2.359 82 S HA -0.153 4.319 4.470 0.004 0.000 0.224 82 S C -0.046 174.557 174.600 0.005 0.000 1.035 82 S CA 1.105 59.309 58.200 0.005 0.000 1.018 82 S CB 0.092 63.296 63.200 0.007 0.000 0.876 82 S HN -0.345 7.927 8.310 0.007 0.042 0.448 83 S N -0.513 115.192 115.700 0.008 0.000 3.530 83 S HA -0.203 4.273 4.470 0.010 0.000 0.472 83 S C 0.535 175.137 174.600 0.004 0.000 0.818 83 S CA -0.537 57.667 58.200 0.007 0.000 1.367 83 S CB -0.152 63.051 63.200 0.005 0.000 0.912 83 S HN -0.275 8.041 8.310 0.010 0.000 0.672 84 G N 0.000 108.802 108.800 0.004 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 84 G CA 0.000 45.100 45.100 0.000 0.000 0.502 84 G HN 0.000 8.294 8.290 0.007 0.000 0.925