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 2ej4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQPI KQELSCKWID EAQLSRPKKS CDRTFSTMHE LVTHVTMEHV DATA SEQUENCE GGPEQNNHVC YWEECPREGK SFKAKYKLVN HIRVHTGEKS GPSSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 1.485 117.185 115.700 0.001 0.000 2.580 2 S HA 0.095 4.566 4.470 0.001 0.000 0.274 2 S C -0.768 173.832 174.600 0.001 0.000 1.329 2 S CA -0.092 58.108 58.200 0.001 0.000 1.036 2 S CB 0.787 63.987 63.200 0.001 0.000 0.919 2 S HN -0.226 8.084 8.310 0.001 0.000 0.515 3 S N 2.359 118.060 115.700 0.001 0.000 2.594 3 S HA 0.205 4.676 4.470 0.001 0.000 0.296 3 S C -1.098 173.503 174.600 0.001 0.000 1.124 3 S CA 0.230 58.431 58.200 0.001 0.000 1.011 3 S CB 0.566 63.767 63.200 0.001 0.000 1.016 3 S HN 0.223 8.534 8.310 0.001 0.000 0.485 4 G N 3.324 112.125 108.800 0.002 0.000 2.312 4 G HA2 -0.108 3.853 3.960 0.002 0.000 0.322 4 G HA3 -0.108 3.853 3.960 0.002 0.000 0.322 4 G C -1.519 173.382 174.900 0.002 0.000 1.645 4 G CA -0.174 44.927 45.100 0.002 0.000 0.919 4 G HN 0.033 8.324 8.290 0.002 0.000 0.699 5 S N -0.316 115.385 115.700 0.002 0.000 2.565 5 S HA 0.048 4.520 4.470 0.002 0.000 0.276 5 S C 0.483 175.085 174.600 0.003 0.000 1.326 5 S CA 0.057 58.258 58.200 0.002 0.000 1.045 5 S CB 0.769 63.970 63.200 0.002 0.000 0.918 5 S HN -0.044 8.268 8.310 0.002 0.000 0.505 6 S N 3.616 119.318 115.700 0.003 0.000 2.713 6 S HA 0.195 4.667 4.470 0.003 0.000 0.283 6 S C -0.261 174.341 174.600 0.004 0.000 1.161 6 S CA -0.402 57.800 58.200 0.004 0.000 0.999 6 S CB 0.635 63.837 63.200 0.004 0.000 1.039 6 S HN 0.054 8.366 8.310 0.003 0.000 0.548 7 G N 1.793 110.596 108.800 0.005 0.000 3.919 7 G HA2 0.026 3.989 3.960 0.005 0.000 0.284 7 G HA3 0.026 3.988 3.960 0.005 0.000 0.284 7 G C -1.629 173.275 174.900 0.006 0.000 2.841 7 G CA 0.273 45.376 45.100 0.005 0.000 0.605 7 G HN 0.063 8.356 8.290 0.005 0.000 0.337 8 Q N 3.116 122.920 119.800 0.007 0.000 2.354 8 Q HA -0.094 4.251 4.340 0.008 0.000 0.310 8 Q C -1.264 174.741 176.000 0.009 0.000 1.104 8 Q CA -0.453 55.355 55.803 0.008 0.000 0.968 8 Q CB 0.544 29.287 28.738 0.009 0.000 1.251 8 Q HN 0.032 8.306 8.270 0.006 0.000 0.411 9 P HA 0.043 4.469 4.420 0.010 0.000 0.271 9 P C -0.163 177.145 177.300 0.013 0.000 1.216 9 P CA -0.419 62.688 63.100 0.011 0.000 0.776 9 P CB 0.592 32.299 31.700 0.012 0.000 0.881 10 I N 1.056 121.634 120.570 0.013 0.000 3.279 10 I HA -0.226 3.952 4.170 0.013 0.000 0.294 10 I C -0.075 176.054 176.117 0.019 0.000 1.263 10 I CA 0.550 61.859 61.300 0.015 0.000 1.389 10 I CB 1.062 39.070 38.000 0.014 0.000 1.329 10 I HN -0.019 8.198 8.210 0.012 0.000 0.594 11 K N 2.477 122.889 120.400 0.021 0.000 2.156 11 K HA 0.248 4.585 4.320 0.029 0.000 0.250 11 K C -1.000 175.619 176.600 0.032 0.000 0.955 11 K CA -0.703 55.601 56.287 0.028 0.000 0.855 11 K CB 0.633 33.151 32.500 0.030 0.000 1.101 11 K HN -0.124 8.137 8.250 0.019 0.000 0.434 12 Q N 0.765 120.590 119.800 0.042 0.000 2.193 12 Q HA 0.118 4.482 4.340 0.041 0.000 0.246 12 Q C -1.340 174.698 176.000 0.063 0.000 0.959 12 Q CA -1.327 54.505 55.803 0.049 0.000 0.904 12 Q CB 0.910 29.679 28.738 0.053 0.000 1.238 12 Q HN 0.136 8.433 8.270 0.044 0.000 0.469 13 E N -0.691 119.550 120.200 0.068 0.000 2.183 13 E HA 0.465 5.072 4.350 0.093 -0.202 0.250 13 E C -0.497 176.180 176.600 0.128 0.000 0.901 13 E CA -1.286 55.165 56.400 0.084 0.000 0.741 13 E CB 0.025 29.754 29.700 0.048 0.000 1.182 13 E HN 0.157 8.553 8.360 0.060 0.000 0.425 14 L N 3.704 125.038 121.223 0.185 0.000 2.042 14 L HA -0.263 4.175 4.340 0.163 0.000 0.210 14 L C 0.663 177.698 176.870 0.275 0.000 1.076 14 L CA 1.661 56.629 54.840 0.213 0.000 0.749 14 L CB 0.147 42.328 42.059 0.205 0.000 0.893 14 L HN -0.358 7.988 8.230 0.194 0.000 0.432 15 S N -5.474 110.450 115.700 0.373 0.000 3.547 15 S HA -0.410 4.382 4.470 0.247 -0.174 0.832 15 S C -0.996 173.876 174.600 0.454 0.000 1.254 15 S CA 0.294 58.688 58.200 0.325 0.000 0.991 15 S CB 0.466 63.758 63.200 0.152 0.000 0.544 15 S HN -0.290 8.268 8.310 0.424 0.006 0.369 16 C N 3.099 122.647 119.300 0.414 0.000 2.409 16 C HA 0.171 5.019 4.460 0.647 0.000 0.297 16 C C -0.014 175.061 174.990 0.143 0.000 1.083 16 C CA -1.426 57.860 59.018 0.446 0.000 1.515 16 C CB -1.220 26.743 27.740 0.372 0.000 1.869 16 C HN 0.486 8.882 8.230 0.277 0.000 0.413 17 K N 9.751 129.886 120.400 -0.440 0.000 3.000 17 K HA -0.004 4.021 4.320 -0.491 0.000 0.265 17 K C -1.265 174.580 176.600 -1.259 0.000 1.260 17 K CA -1.486 54.166 56.287 -1.060 0.000 1.209 17 K CB -2.033 29.631 32.500 -1.393 0.000 1.484 17 K HN 0.574 8.695 8.250 -0.216 0.000 0.283 18 W N 2.325 123.415 121.300 -0.351 0.000 2.292 18 W HA 0.247 5.228 4.660 0.229 -0.183 0.352 18 W C -1.196 175.276 176.519 -0.078 0.000 0.962 18 W CA -1.792 55.570 57.345 0.028 0.000 1.496 18 W CB -0.481 29.070 29.460 0.152 0.000 1.381 18 W HN 0.058 8.268 8.180 0.200 0.090 0.363 19 I N 9.411 129.810 120.570 -0.284 0.000 2.293 19 I HA -0.179 4.096 4.170 -0.126 -0.181 0.299 19 I C -0.487 175.392 176.117 -0.396 0.000 1.153 19 I CA 0.336 61.485 61.300 -0.251 0.000 1.302 19 I CB -1.241 36.609 38.000 -0.251 0.000 1.460 19 I HN -0.418 7.578 8.210 -0.357 0.000 0.552 20 D N 5.458 125.728 120.400 -0.217 0.000 2.300 20 D HA -0.178 4.188 4.640 -0.458 0.000 0.235 20 D C -0.634 175.330 176.300 -0.560 0.000 1.338 20 D CA 1.115 54.932 54.000 -0.306 0.000 0.903 20 D CB 1.249 42.101 40.800 0.087 0.000 1.180 20 D HN -0.386 7.992 8.370 0.013 0.000 0.485 21 E N -1.784 118.052 120.200 -0.607 0.000 2.234 21 E HA 0.010 4.141 4.350 -0.364 0.000 0.266 21 E C -1.125 175.370 176.600 -0.175 0.000 0.877 21 E CA -1.016 55.124 56.400 -0.433 0.000 0.758 21 E CB 1.335 30.709 29.700 -0.543 0.000 1.170 21 E HN 0.083 8.144 8.360 -0.498 0.000 0.415 22 A N 3.170 125.921 122.820 -0.116 0.000 3.396 22 A HA -0.363 3.928 4.320 -0.048 0.000 0.267 22 A C -0.474 177.093 177.584 -0.028 0.000 1.139 22 A CA 1.023 53.028 52.037 -0.053 0.000 1.115 22 A CB -1.841 17.142 19.000 -0.028 0.000 1.133 22 A HN 0.356 8.427 8.150 -0.133 0.000 0.920 23 Q N -4.668 115.112 119.800 -0.033 0.000 2.394 23 Q HA -0.294 4.064 4.340 0.030 0.000 0.347 23 Q C 0.192 176.196 176.000 0.007 0.000 1.144 23 Q CA 0.443 56.250 55.803 0.006 0.000 1.050 23 Q CB 0.096 28.843 28.738 0.014 0.000 1.188 23 Q HN -0.460 7.663 8.270 -0.071 0.105 0.406 24 L N 1.288 122.523 121.223 0.021 0.000 2.054 24 L HA -0.277 4.070 4.340 0.013 0.000 0.220 24 L C 1.141 178.016 176.870 0.008 0.000 1.081 24 L CA 2.746 57.595 54.840 0.016 0.000 0.780 24 L CB 0.080 42.152 42.059 0.023 0.000 0.893 24 L HN 0.256 8.506 8.230 0.034 0.000 0.438 25 S N -2.532 113.175 115.700 0.010 0.000 2.632 25 S HA 0.108 4.579 4.470 0.002 0.000 0.271 25 S C -1.010 173.585 174.600 -0.008 0.000 1.260 25 S CA -0.097 58.105 58.200 0.003 0.000 1.010 25 S CB 0.533 63.738 63.200 0.009 0.000 0.965 25 S HN -0.323 7.993 8.310 0.019 0.005 0.534 26 R N -0.424 120.069 120.500 -0.013 0.000 2.734 26 R HA 0.332 4.721 4.340 -0.029 -0.066 0.271 26 R C -2.232 174.055 176.300 -0.022 0.000 1.021 26 R CA -2.086 54.000 56.100 -0.022 0.000 0.893 26 R CB 2.063 32.349 30.300 -0.023 0.000 1.244 26 R HN 0.083 8.347 8.270 -0.009 0.000 0.464 27 P HA 0.266 4.664 4.420 -0.037 0.000 0.272 27 P C -1.659 175.613 177.300 -0.048 0.000 1.240 27 P CA -0.631 62.446 63.100 -0.037 0.000 0.791 27 P CB 1.088 32.764 31.700 -0.038 0.000 0.978 28 K N -0.346 120.015 120.400 -0.064 0.000 2.196 28 K HA -0.312 3.958 4.320 -0.083 0.000 0.254 28 K C -0.057 176.493 176.600 -0.084 0.000 1.303 28 K CA 1.102 57.336 56.287 -0.088 0.000 1.306 28 K CB -0.966 31.460 32.500 -0.124 0.000 0.803 28 K HN 0.081 8.292 8.250 -0.064 0.000 0.469 29 K N 3.105 123.469 120.400 -0.061 0.000 2.132 29 K HA 0.199 4.479 4.320 -0.067 0.000 0.241 29 K C -0.175 176.393 176.600 -0.054 0.000 1.000 29 K CA -1.617 54.638 56.287 -0.054 0.000 0.911 29 K CB 2.230 34.713 32.500 -0.029 0.000 1.093 29 K HN -0.571 7.652 8.250 -0.046 0.000 0.460 30 S N -0.053 115.610 115.700 -0.062 0.000 2.572 30 S HA -0.063 4.347 4.470 -0.099 0.000 0.279 30 S C 0.328 174.952 174.600 0.041 0.000 1.341 30 S CA -0.189 57.974 58.200 -0.061 0.000 1.043 30 S CB 0.063 63.196 63.200 -0.112 0.000 0.887 30 S HN 0.248 8.518 8.310 -0.066 0.000 0.516 31 C N 3.327 122.716 119.300 0.148 0.000 2.375 31 C HA -0.362 4.282 4.460 0.308 0.000 0.274 31 C C 0.106 175.210 174.990 0.191 0.000 1.190 31 C CA 2.058 61.256 59.018 0.300 0.000 1.775 31 C CB -0.784 27.319 27.740 0.605 0.000 2.067 31 C HN 0.406 8.583 8.230 0.134 0.134 0.463 32 D N -1.066 119.407 120.400 0.122 0.000 7.320 32 D HA -0.245 4.406 4.640 0.018 0.000 0.246 32 D C -1.570 174.744 176.300 0.024 0.000 2.057 32 D CA 1.409 55.439 54.000 0.050 0.000 1.893 32 D CB -0.292 40.529 40.800 0.035 0.000 0.755 32 D HN -0.368 8.071 8.370 0.114 -0.000 0.463 33 R N 1.853 122.318 120.500 -0.059 0.000 2.829 33 R HA 0.242 4.433 4.340 -0.248 0.000 0.284 33 R C -1.933 174.139 176.300 -0.380 0.000 1.006 33 R CA -0.868 55.071 56.100 -0.268 0.000 0.844 33 R CB 3.306 33.385 30.300 -0.367 0.000 1.309 33 R HN 0.455 8.702 8.270 -0.038 0.000 0.494 34 T N -0.690 113.418 114.554 -0.742 0.000 3.335 34 T HA 0.277 4.471 4.350 -0.261 0.000 0.321 34 T C -1.527 172.771 174.700 -0.670 0.000 0.960 34 T CA -0.303 61.500 62.100 -0.495 0.000 1.034 34 T CB 0.501 69.232 68.868 -0.229 0.000 1.040 34 T HN 0.090 7.734 8.240 -0.992 0.000 0.454 35 F N 4.750 124.702 119.950 0.003 0.000 2.598 35 F HA 0.389 4.925 4.527 0.016 0.000 0.327 35 F C 0.170 175.985 175.800 0.024 0.000 1.057 35 F CA -2.150 55.859 58.000 0.015 0.000 0.957 35 F CB 2.943 41.952 39.000 0.015 0.000 1.278 35 F HN -0.479 7.906 8.300 0.142 0.000 0.484 36 S N -2.129 113.705 115.700 0.223 0.000 2.613 36 S HA 0.146 4.862 4.470 0.119 -0.174 0.235 36 S C -0.108 174.566 174.600 0.123 0.000 1.073 36 S CA -0.194 58.086 58.200 0.134 0.000 0.899 36 S CB 1.307 64.560 63.200 0.088 0.000 0.818 36 S HN 0.159 8.620 8.310 0.252 0.000 0.484 37 T N -1.367 113.271 114.554 0.139 0.000 2.867 37 T HA 0.201 4.600 4.350 0.083 0.000 0.282 37 T C 0.252 175.008 174.700 0.093 0.000 1.000 37 T CA -1.484 60.679 62.100 0.106 0.000 1.042 37 T CB 2.184 71.118 68.868 0.110 0.000 0.973 37 T HN -0.710 7.637 8.240 0.178 0.000 0.465 38 M N 4.413 124.056 119.600 0.071 0.000 2.279 38 M HA -0.372 4.119 4.480 0.019 0.000 0.264 38 M C 1.247 177.580 176.300 0.055 0.000 1.062 38 M CA 3.219 58.545 55.300 0.043 0.000 1.099 38 M CB -0.159 32.464 32.600 0.037 0.000 1.394 38 M HN 0.757 9.085 8.290 0.064 0.000 0.426 39 H N -0.668 118.380 119.070 -0.036 0.000 2.357 39 H HA -0.307 4.217 4.556 -0.054 0.000 0.301 39 H C 2.311 177.598 175.328 -0.068 0.000 1.082 39 H CA 3.452 59.473 56.048 -0.045 0.000 1.342 39 H CB 0.202 29.951 29.762 -0.021 0.000 1.389 39 H HN 0.236 8.588 8.280 0.178 0.035 0.511 40 E N -0.836 119.363 120.200 -0.001 0.000 2.012 40 E HA -0.430 3.884 4.350 -0.060 0.000 0.197 40 E C 2.219 178.613 176.600 -0.343 0.000 1.007 40 E CA 2.938 59.291 56.400 -0.078 0.000 0.816 40 E CB -0.285 29.491 29.700 0.125 0.000 0.762 40 E HN -0.737 7.677 8.360 0.091 0.000 0.451 41 L N -0.067 120.795 121.223 -0.602 0.000 1.991 41 L HA -0.412 2.954 4.340 -1.622 0.000 0.221 41 L C 1.880 178.522 176.870 -0.380 0.000 1.079 41 L CA 3.214 57.555 54.840 -0.831 0.000 0.778 41 L CB -0.475 41.280 42.059 -0.507 0.000 0.893 41 L HN -0.816 7.167 8.230 -0.412 0.000 0.437 42 V N -2.909 116.860 119.914 -0.242 0.000 2.392 42 V HA -0.604 3.419 4.120 -0.163 0.000 0.249 42 V C 2.005 177.981 176.094 -0.198 0.000 1.059 42 V CA 4.273 66.464 62.300 -0.182 0.000 1.051 42 V CB -0.686 31.057 31.823 -0.133 0.000 0.658 42 V HN -0.587 7.476 8.190 -0.211 0.000 0.455 43 T N -0.353 114.055 114.554 -0.244 0.000 3.067 43 T HA -0.174 4.036 4.350 -0.232 0.000 0.261 43 T C 1.680 176.276 174.700 -0.174 0.000 1.110 43 T CA 3.968 65.925 62.100 -0.238 0.000 1.113 43 T CB -0.483 68.204 68.868 -0.301 0.000 0.917 43 T HN -0.060 7.904 8.240 -0.265 0.117 0.499 44 H N 4.054 122.956 119.070 -0.280 0.000 2.266 44 H HA -0.247 4.202 4.556 -0.178 0.000 0.308 44 H C 1.852 177.000 175.328 -0.300 0.000 1.057 44 H CA 4.103 60.001 56.048 -0.250 0.000 1.330 44 H CB 0.427 30.010 29.762 -0.298 0.000 1.400 44 H HN 0.205 8.122 8.280 -0.163 0.265 0.503 45 V N -1.771 118.151 119.914 0.014 0.000 2.982 45 V HA -0.459 3.523 4.120 -0.229 0.000 0.265 45 V C 1.719 177.658 176.094 -0.258 0.000 1.122 45 V CA 3.738 65.974 62.300 -0.106 0.000 1.143 45 V CB -0.513 31.363 31.823 0.089 0.000 0.726 45 V HN -0.383 7.868 8.190 0.102 0.000 0.507 46 T N 0.661 115.088 114.554 -0.211 0.000 2.668 46 T HA -0.358 3.899 4.350 -0.155 0.000 0.258 46 T C 1.042 175.628 174.700 -0.190 0.000 1.051 46 T CA 5.222 67.213 62.100 -0.181 0.000 1.155 46 T CB -0.012 68.760 68.868 -0.160 0.000 0.864 46 T HN -0.533 7.418 8.240 -0.190 0.175 0.413 47 M N -0.302 119.166 119.600 -0.220 0.000 2.412 47 M HA -0.023 4.419 4.480 -0.141 -0.047 0.263 47 M C 2.202 178.339 176.300 -0.271 0.000 1.122 47 M CA 3.531 58.714 55.300 -0.196 0.000 1.179 47 M CB 0.336 32.838 32.600 -0.163 0.000 1.335 47 M HN -0.788 7.360 8.290 -0.237 0.000 0.465 48 E N -1.049 118.878 120.200 -0.456 0.000 2.130 48 E HA -0.350 3.733 4.350 -0.446 0.000 0.196 48 E C 1.562 177.814 176.600 -0.580 0.000 0.998 48 E CA 2.538 58.546 56.400 -0.652 0.000 0.806 48 E CB -0.512 28.373 29.700 -1.358 0.000 0.738 48 E HN 0.163 8.238 8.360 -0.474 0.000 0.459 49 H N -2.897 115.886 119.070 -0.478 0.000 2.570 49 H HA 0.148 4.482 4.556 -0.370 0.000 0.268 49 H C 1.831 176.974 175.328 -0.307 0.000 1.175 49 H CA 0.273 55.982 56.048 -0.565 0.000 1.686 49 H CB 1.380 30.236 29.762 -1.510 0.000 1.456 49 H HN -0.778 7.150 8.280 -0.567 0.012 0.592 50 V N -0.893 118.909 119.914 -0.186 0.000 2.428 50 V HA -0.415 3.759 4.120 0.090 0.000 0.255 50 V C 0.192 176.297 176.094 0.018 0.000 1.080 50 V CA 2.994 65.280 62.300 -0.023 0.000 1.083 50 V CB 0.115 31.904 31.823 -0.058 0.000 0.665 50 V HN 0.072 7.957 8.190 -0.348 0.096 0.461 51 G N -4.407 104.361 108.800 -0.053 0.000 2.915 51 G HA2 -0.376 3.647 3.960 -0.072 0.000 0.337 51 G HA3 -0.376 3.589 3.960 0.009 0.000 0.337 51 G C -0.683 174.210 174.900 -0.013 0.000 1.477 51 G CA -0.329 44.753 45.100 -0.031 0.000 0.916 51 G HN -0.709 7.329 8.290 -0.126 0.177 0.550 52 G N -1.871 106.923 108.800 -0.011 0.000 2.489 52 G HA2 0.133 4.076 3.960 -0.027 0.000 0.271 52 G HA3 0.133 4.085 3.960 -0.013 0.000 0.271 52 G C -0.643 174.271 174.900 0.024 0.000 1.427 52 G CA -1.040 44.055 45.100 -0.009 0.000 1.057 52 G HN 0.237 8.518 8.290 -0.015 0.000 0.532 53 P HA -0.046 4.398 4.420 0.040 0.000 0.239 53 P C -0.903 176.435 177.300 0.064 0.000 1.184 53 P CA 0.628 63.751 63.100 0.038 0.000 0.760 53 P CB 0.396 32.106 31.700 0.018 0.000 0.884 54 E N -1.898 118.333 120.200 0.052 0.000 2.496 54 E HA 0.113 4.492 4.350 0.050 0.000 0.202 54 E C -0.581 176.052 176.600 0.055 0.000 1.021 54 E CA -0.936 55.492 56.400 0.047 0.000 1.015 54 E CB -1.005 28.710 29.700 0.026 0.000 1.102 54 E HN -0.107 8.176 8.360 0.039 0.100 0.452 55 Q N -0.480 119.375 119.800 0.092 0.000 2.215 55 Q HA 0.180 4.552 4.340 0.052 0.000 0.256 55 Q C -0.901 175.113 176.000 0.023 0.000 0.972 55 Q CA -0.879 54.972 55.803 0.080 0.000 0.889 55 Q CB 2.047 30.864 28.738 0.132 0.000 1.281 55 Q HN -0.649 7.611 8.270 0.132 0.089 0.456 56 N N 2.159 120.840 118.700 -0.031 0.000 2.511 56 N HA 0.023 4.692 4.740 -0.118 0.000 0.249 56 N C -1.102 174.304 175.510 -0.173 0.000 0.971 56 N CA 0.091 53.084 53.050 -0.094 0.000 0.938 56 N CB 0.765 39.236 38.487 -0.027 0.000 1.131 56 N HN 0.147 8.529 8.380 0.004 0.000 0.505 57 N N 2.402 120.858 118.700 -0.408 0.000 3.779 57 N HA -0.239 4.263 4.740 -0.397 0.000 0.279 57 N C -2.057 173.238 175.510 -0.358 0.000 2.052 57 N CA 0.525 53.358 53.050 -0.360 0.000 2.429 57 N CB 0.028 38.465 38.487 -0.084 0.000 0.554 57 N HN 0.376 8.438 8.380 -0.530 0.000 0.551 58 H N 2.660 121.767 119.070 0.062 0.000 2.595 58 H HA 0.255 4.856 4.556 0.075 0.000 0.313 58 H C -2.462 172.887 175.328 0.035 0.000 1.023 58 H CA -0.823 55.257 56.048 0.053 0.000 1.218 58 H CB 0.327 30.105 29.762 0.027 0.000 1.403 58 H HN 0.092 8.097 8.280 -0.457 0.000 0.477 59 V N 2.122 122.045 119.914 0.014 0.000 2.823 59 V HA 0.189 4.338 4.120 0.049 0.000 0.312 59 V C -1.507 174.382 176.094 -0.342 0.000 1.072 59 V CA -1.764 60.423 62.300 -0.189 0.000 0.937 59 V CB 3.859 35.433 31.823 -0.414 0.000 1.013 59 V HN 0.219 8.412 8.190 0.005 0.000 0.430 60 C N 6.508 125.737 119.300 -0.119 0.000 2.289 60 C HA 0.034 4.535 4.460 0.069 0.000 0.340 60 C C -1.543 173.226 174.990 -0.369 0.000 1.152 60 C CA -0.539 58.447 59.018 -0.053 0.000 1.650 60 C CB -2.297 25.668 27.740 0.375 0.000 2.203 60 C HN 0.724 8.992 8.230 0.064 0.000 0.511 61 Y N 6.519 126.209 120.300 -1.016 0.000 2.326 61 Y HA 0.089 4.349 4.550 -0.485 0.000 0.337 61 Y C -1.236 174.282 175.900 -0.638 0.000 1.023 61 Y CA -1.259 56.227 58.100 -1.024 0.000 1.143 61 Y CB 0.585 38.135 38.460 -1.516 0.000 1.183 61 Y HN -0.361 6.576 8.280 -2.238 0.000 0.485 62 W N 4.400 125.501 121.300 -0.332 0.000 3.059 62 W HA 0.326 5.108 4.660 -0.185 -0.233 0.329 62 W C -0.645 175.770 176.519 -0.173 0.000 1.246 62 W CA -1.046 56.163 57.345 -0.227 0.000 1.190 62 W CB 4.428 33.728 29.460 -0.266 0.000 1.423 62 W HN 0.337 8.530 8.180 0.021 0.000 0.571 63 E N 2.775 122.674 120.200 -0.503 0.000 2.107 63 E HA -0.208 4.003 4.350 -0.230 0.000 0.191 63 E C -0.150 176.385 176.600 -0.109 0.000 0.982 63 E CA 2.208 58.424 56.400 -0.307 0.000 0.809 63 E CB 0.322 29.786 29.700 -0.393 0.000 0.756 63 E HN 0.080 7.693 8.360 -1.244 0.000 0.459 64 E N -1.162 119.047 120.200 0.015 0.000 3.568 64 E HA 0.113 4.478 4.350 0.025 0.000 0.213 64 E C -1.830 174.795 176.600 0.043 0.000 1.197 64 E CA -0.495 55.944 56.400 0.066 0.000 1.126 64 E CB -0.367 29.381 29.700 0.080 0.000 1.285 64 E HN 0.071 8.479 8.360 0.081 0.000 0.418 65 C N 1.321 120.634 119.300 0.022 0.000 2.376 65 C HA 0.399 4.749 4.460 -0.182 0.000 0.335 65 C C -0.925 174.148 174.990 0.137 0.000 1.229 65 C CA -3.612 55.410 59.018 0.007 0.000 1.867 65 C CB 1.031 28.840 27.740 0.116 0.000 2.319 65 C HN -0.114 8.145 8.230 0.049 0.000 0.515 66 P HA -0.015 4.464 4.420 0.097 0.000 0.216 66 P C -0.003 177.345 177.300 0.081 0.000 1.153 66 P CA 1.427 64.613 63.100 0.143 0.000 0.844 66 P CB 0.939 32.738 31.700 0.165 0.000 0.787 67 R N -3.064 117.496 120.500 0.101 0.000 2.235 67 R HA -0.005 4.295 4.340 -0.067 0.000 0.213 67 R C -0.059 176.266 176.300 0.042 0.000 1.059 67 R CA 0.231 56.332 56.100 0.001 0.000 0.997 67 R CB -0.194 30.070 30.300 -0.060 0.000 0.884 67 R HN -0.420 7.992 8.270 0.236 0.000 0.462 68 E N -3.394 116.860 120.200 0.090 0.000 2.360 68 E HA -0.417 3.982 4.350 0.082 0.000 0.236 68 E C -0.238 176.408 176.600 0.076 0.000 1.312 68 E CA 1.100 57.543 56.400 0.071 0.000 0.714 68 E CB -1.938 27.784 29.700 0.036 0.000 1.202 68 E HN -0.209 8.059 8.360 0.130 0.170 0.386 69 G N -5.372 103.486 108.800 0.097 0.000 3.180 69 G HA2 -0.386 3.682 3.960 0.180 0.000 0.197 69 G HA3 -0.386 3.641 3.960 0.111 0.000 0.197 69 G C -1.059 173.867 174.900 0.043 0.000 1.149 69 G CA -0.360 44.806 45.100 0.111 0.000 0.847 69 G HN -0.318 7.999 8.290 0.108 0.037 0.469 70 K N 3.017 123.408 120.400 -0.015 0.000 2.362 70 K HA -0.262 4.015 4.320 -0.071 0.000 0.261 70 K C -0.027 176.485 176.600 -0.147 0.000 1.195 70 K CA 1.040 57.267 56.287 -0.099 0.000 1.233 70 K CB -0.132 32.266 32.500 -0.169 0.000 0.795 70 K HN 0.039 8.219 8.250 -0.008 0.065 0.498 71 S N 4.932 120.592 115.700 -0.067 0.000 2.502 71 S HA -0.130 4.478 4.470 0.230 0.000 0.251 71 S C -0.548 173.984 174.600 -0.115 0.000 1.254 71 S CA 1.033 59.274 58.200 0.069 0.000 0.989 71 S CB 1.495 64.765 63.200 0.116 0.000 1.015 71 S HN -0.356 7.930 8.310 -0.039 0.000 0.529 72 F N -2.788 117.142 119.950 -0.033 0.000 2.814 72 F HA 0.217 4.698 4.527 -0.077 0.000 0.353 72 F C -0.488 175.275 175.800 -0.062 0.000 1.177 72 F CA -0.797 57.160 58.000 -0.073 0.000 1.036 72 F CB 1.943 40.868 39.000 -0.126 0.000 1.455 72 F HN 0.027 8.558 8.300 0.386 0.000 0.520 73 K N -0.328 120.142 120.400 0.118 0.000 2.354 73 K HA 0.064 4.412 4.320 0.047 0.000 0.194 73 K C -0.844 175.746 176.600 -0.017 0.000 1.038 73 K CA -0.315 55.994 56.287 0.037 0.000 1.052 73 K CB 0.864 33.374 32.500 0.017 0.000 0.861 73 K HN 0.166 8.511 8.250 0.158 0.000 0.535 74 A N -0.921 121.822 122.820 -0.129 0.000 2.475 74 A HA 0.291 4.517 4.320 -0.157 0.000 0.301 74 A C -0.380 176.935 177.584 -0.448 0.000 1.059 74 A CA -0.933 50.913 52.037 -0.318 0.000 0.710 74 A CB 2.116 20.745 19.000 -0.618 0.000 1.288 74 A HN -0.697 7.360 8.150 -0.080 0.045 0.408 75 K N 2.880 123.035 120.400 -0.409 0.000 1.991 75 K HA -0.315 3.564 4.320 -0.735 0.000 0.212 75 K C 1.590 177.953 176.600 -0.395 0.000 1.049 75 K CA 3.232 59.208 56.287 -0.518 0.000 0.932 75 K CB -0.269 31.963 32.500 -0.447 0.000 0.717 75 K HN 0.570 8.657 8.250 -0.272 0.000 0.441 76 Y N -2.402 117.774 120.300 -0.207 0.000 2.081 76 Y HA -0.300 4.141 4.550 -0.182 0.000 0.280 76 Y C 1.267 177.027 175.900 -0.234 0.000 1.163 76 Y CA 2.306 60.297 58.100 -0.182 0.000 1.135 76 Y CB -1.643 36.742 38.460 -0.125 0.000 0.970 76 Y HN -0.309 7.951 8.280 -0.033 0.000 0.498 77 K N -2.440 117.295 120.400 -1.108 0.000 2.242 77 K HA -0.388 3.717 4.320 -0.358 0.000 0.206 77 K C 2.079 178.102 176.600 -0.962 0.000 1.045 77 K CA 3.499 59.330 56.287 -0.759 0.000 0.930 77 K CB -0.662 31.451 32.500 -0.645 0.000 0.726 77 K HN 0.172 7.045 8.250 -2.297 0.000 0.462 78 L N -0.592 120.100 121.223 -0.885 0.000 1.982 78 L HA -0.231 3.099 4.340 -1.683 0.000 0.206 78 L C 1.013 177.599 176.870 -0.474 0.000 1.078 78 L CA 2.875 57.189 54.840 -0.877 0.000 0.749 78 L CB -0.376 41.450 42.059 -0.389 0.000 0.894 78 L HN -0.206 7.453 8.230 -0.663 0.173 0.436 79 V N -1.099 118.651 119.914 -0.273 0.000 2.527 79 V HA -0.627 3.404 4.120 -0.148 0.000 0.255 79 V C 1.856 177.842 176.094 -0.180 0.000 1.081 79 V CA 4.535 66.730 62.300 -0.176 0.000 1.092 79 V CB -0.520 31.229 31.823 -0.122 0.000 0.673 79 V HN -0.462 7.574 8.190 -0.258 0.000 0.470 80 N N -0.608 117.980 118.700 -0.186 0.000 2.106 80 N HA -0.368 4.321 4.740 -0.084 0.000 0.188 80 N C 1.619 177.051 175.510 -0.130 0.000 1.029 80 N CA 3.258 56.238 53.050 -0.116 0.000 0.848 80 N CB 0.063 38.524 38.487 -0.043 0.000 1.007 80 N HN -0.132 8.067 8.380 -0.234 0.041 0.423 81 H N 0.431 119.327 119.070 -0.290 0.000 2.428 81 H HA -0.120 4.344 4.556 -0.154 0.000 0.296 81 H C 2.307 177.396 175.328 -0.398 0.000 1.062 81 H CA 2.444 58.354 56.048 -0.229 0.000 1.350 81 H CB 0.011 29.765 29.762 -0.014 0.000 1.403 81 H HN -0.528 7.506 8.280 -0.279 0.079 0.533 82 I N -0.474 119.789 120.570 -0.512 0.000 2.208 82 I HA -0.521 3.178 4.170 -0.785 0.000 0.245 82 I C 1.826 177.613 176.117 -0.551 0.000 1.097 82 I CA 4.127 65.094 61.300 -0.554 0.000 1.363 82 I CB -0.421 37.461 38.000 -0.197 0.000 1.051 82 I HN -0.078 7.841 8.210 -0.316 0.102 0.413 83 R N -1.338 118.947 120.500 -0.358 0.000 2.113 83 R HA -0.336 3.873 4.340 -0.217 0.000 0.244 83 R C 2.952 179.084 176.300 -0.281 0.000 1.142 83 R CA 3.096 59.043 56.100 -0.254 0.000 0.953 83 R CB -0.770 29.435 30.300 -0.159 0.000 0.860 83 R HN -0.598 7.488 8.270 -0.294 0.008 0.438 84 V N -0.892 118.812 119.914 -0.349 0.000 2.527 84 V HA -0.363 3.681 4.120 -0.126 0.000 0.255 84 V C 0.971 176.954 176.094 -0.185 0.000 1.081 84 V CA 2.688 64.837 62.300 -0.252 0.000 1.092 84 V CB -0.397 31.280 31.823 -0.243 0.000 0.673 84 V HN -0.342 7.618 8.190 -0.383 -0.000 0.470 85 H N -1.536 117.280 119.070 -0.423 0.000 2.344 85 H HA 0.040 4.362 4.556 -0.391 0.000 0.307 85 H C 1.971 177.027 175.328 -0.454 0.000 1.057 85 H CA 1.189 56.879 56.048 -0.596 0.000 1.373 85 H CB 0.469 29.464 29.762 -1.279 0.000 1.421 85 H HN 0.022 7.695 8.280 -0.727 0.171 0.532 86 T N -4.548 109.807 114.554 -0.331 0.000 2.760 86 T HA -0.393 3.873 4.350 -0.141 0.000 0.269 86 T C 1.524 176.192 174.700 -0.054 0.000 1.047 86 T CA 2.840 64.833 62.100 -0.177 0.000 1.139 86 T CB 0.550 69.313 68.868 -0.173 0.000 0.855 86 T HN -0.191 7.805 8.240 -0.406 0.000 0.471 87 G N 0.750 109.514 108.800 -0.060 0.000 2.175 87 G HA2 -0.322 3.636 3.960 -0.005 0.000 0.244 87 G HA3 -0.322 3.651 3.960 0.020 0.000 0.244 87 G C -0.564 174.326 174.900 -0.017 0.000 0.982 87 G CA -0.154 44.939 45.100 -0.011 0.000 0.641 87 G HN -0.111 8.082 8.290 -0.108 0.032 0.527 88 E N 0.371 120.547 120.200 -0.041 0.000 4.126 88 E HA 0.059 4.402 4.350 -0.011 0.000 0.314 88 E C 0.168 176.751 176.600 -0.028 0.000 1.438 88 E CA -0.224 56.160 56.400 -0.028 0.000 1.682 88 E CB 1.005 30.685 29.700 -0.033 0.000 1.454 88 E HN -0.487 7.775 8.360 -0.069 0.057 0.810 89 K N -0.588 119.799 120.400 -0.022 0.000 2.440 89 K HA 0.069 4.380 4.320 -0.016 0.000 0.252 89 K C 0.311 176.893 176.600 -0.031 0.000 1.044 89 K CA -0.355 55.920 56.287 -0.020 0.000 0.962 89 K CB 0.453 32.945 32.500 -0.012 0.000 1.269 89 K HN 0.167 8.408 8.250 -0.015 0.000 0.505 90 S N -1.967 113.719 115.700 -0.023 0.000 2.652 90 S HA -0.039 4.411 4.470 -0.034 0.000 0.267 90 S C 0.542 175.127 174.600 -0.025 0.000 1.201 90 S CA -0.519 57.666 58.200 -0.024 0.000 0.996 90 S CB 0.659 63.852 63.200 -0.011 0.000 1.054 90 S HN -0.110 8.190 8.310 -0.016 0.000 0.561 91 G N -0.397 108.391 108.800 -0.020 0.000 2.389 91 G HA2 0.385 4.330 3.960 -0.026 0.000 0.317 91 G HA3 0.385 4.337 3.960 -0.013 0.000 0.317 91 G C -2.610 172.280 174.900 -0.017 0.000 1.137 91 G CA -2.014 43.075 45.100 -0.019 0.000 0.870 91 G HN 0.164 8.446 8.290 -0.014 0.000 0.496 92 P HA 0.044 4.447 4.420 -0.028 0.000 0.271 92 P C -0.392 176.880 177.300 -0.047 0.000 1.216 92 P CA -0.025 63.054 63.100 -0.036 0.000 0.776 92 P CB 0.612 32.285 31.700 -0.044 0.000 0.881 93 S N 0.589 116.265 115.700 -0.041 0.000 3.242 93 S HA -0.339 4.112 4.470 -0.031 0.000 0.357 93 S C -0.593 173.986 174.600 -0.036 0.000 0.897 93 S CA 0.380 58.552 58.200 -0.046 0.000 1.349 93 S CB -0.700 62.456 63.200 -0.073 0.000 0.981 93 S HN 0.236 8.526 8.310 -0.033 0.000 0.558 94 S N 1.094 116.793 115.700 -0.001 0.000 2.499 94 S HA 0.013 4.517 4.470 0.057 0.000 0.275 94 S C 0.806 175.436 174.600 0.050 0.000 1.257 94 S CA 0.477 58.700 58.200 0.037 0.000 1.050 94 S CB 1.015 64.239 63.200 0.041 0.000 0.937 94 S HN -0.090 8.219 8.310 -0.002 0.000 0.490 95 G N 0.000 108.860 108.800 0.101 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 4.040 3.960 0.133 0.000 0.244 95 G CA 0.000 45.160 45.100 0.101 0.000 0.502 95 G HN 0.000 8.387 8.290 0.161 0.000 0.925