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 1wgm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLQQ QEEETYADAC DEFLDPIMST LMCDPVVLPS SRVTVDRSTI DATA SEQUENCE ARHLLSDQTD PFNRSPLTMD QIRPNTELKE KIQRWLAERK QQSGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.776 114.922 115.700 -0.002 0.000 2.641 2 S HA 0.286 4.754 4.470 -0.003 0.000 0.261 2 S C -0.645 173.953 174.600 -0.002 0.000 1.257 2 S CA -0.549 57.649 58.200 -0.002 0.000 0.983 2 S CB 1.307 64.506 63.200 -0.002 0.000 0.990 2 S HN -0.229 8.080 8.310 -0.002 0.000 0.572 3 S N -1.018 114.681 115.700 -0.003 0.000 3.330 3 S HA 0.168 4.636 4.470 -0.002 0.000 0.259 3 S C -0.615 173.984 174.600 -0.002 0.000 1.095 3 S CA 0.548 58.746 58.200 -0.002 0.000 0.841 3 S CB 1.536 64.735 63.200 -0.003 0.000 0.890 3 S HN 0.218 8.526 8.310 -0.003 0.000 0.446 4 G N 0.905 109.703 108.800 -0.003 0.000 2.193 4 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.305 4 G HA3 -0.008 3.951 3.960 -0.003 0.000 0.305 4 G C -1.111 173.787 174.900 -0.003 0.000 1.427 4 G CA 0.282 45.380 45.100 -0.003 0.000 1.137 4 G HN -0.365 7.923 8.290 -0.003 0.000 0.576 5 S N 0.376 116.075 115.700 -0.003 0.000 3.749 5 S HA -0.187 4.281 4.470 -0.003 0.000 0.348 5 S C 0.253 174.851 174.600 -0.003 0.000 1.045 5 S CA 1.389 59.587 58.200 -0.003 0.000 1.051 5 S CB -0.511 62.687 63.200 -0.003 0.000 0.898 5 S HN 0.388 8.697 8.310 -0.002 0.000 0.472 6 S N -0.338 115.360 115.700 -0.003 0.000 2.726 6 S HA 0.855 5.322 4.470 -0.005 0.000 0.308 6 S C -0.379 174.218 174.600 -0.003 0.000 1.115 6 S CA -0.822 57.375 58.200 -0.004 0.000 0.965 6 S CB 2.750 65.947 63.200 -0.004 0.000 1.145 6 S HN 0.010 8.310 8.310 -0.003 0.008 0.532 7 G N -0.813 107.984 108.800 -0.004 0.000 2.519 7 G HA2 0.042 4.000 3.960 -0.003 0.000 0.292 7 G HA3 0.042 4.000 3.960 -0.003 0.000 0.292 7 G C -1.193 173.705 174.900 -0.004 0.000 1.507 7 G CA -0.241 44.857 45.100 -0.003 0.000 0.806 7 G HN -0.185 8.102 8.290 -0.005 0.000 0.523 8 L N -1.033 120.188 121.223 -0.003 0.000 2.023 8 L HA 0.088 4.425 4.340 -0.004 0.000 0.205 8 L C 0.140 177.007 176.870 -0.004 0.000 1.073 8 L CA 1.400 56.237 54.840 -0.003 0.000 0.745 8 L CB 0.627 42.684 42.059 -0.002 0.000 0.900 8 L HN -0.065 8.164 8.230 -0.002 0.000 0.435 9 Q N -3.133 116.666 119.800 -0.003 0.000 2.313 9 Q HA 0.078 4.415 4.340 -0.004 0.000 0.260 9 Q C -1.125 174.874 176.000 -0.001 0.000 0.972 9 Q CA -0.055 55.747 55.803 -0.002 0.000 0.886 9 Q CB 0.874 29.611 28.738 -0.001 0.000 1.373 9 Q HN -0.490 7.778 8.270 -0.002 0.000 0.416 10 Q N 4.395 124.194 119.800 -0.002 0.000 2.834 10 Q HA 0.052 4.392 4.340 0.000 0.000 0.271 10 Q C -0.834 175.167 176.000 0.001 0.000 1.196 10 Q CA -0.330 55.473 55.803 -0.001 0.000 1.063 10 Q CB -0.652 28.084 28.738 -0.002 0.000 1.265 10 Q HN 0.330 8.597 8.270 -0.004 0.000 0.526 11 Q N -0.297 119.505 119.800 0.003 0.000 0.611 11 Q HA -0.489 3.855 4.340 0.006 0.000 0.202 11 Q C -1.530 174.473 176.000 0.005 0.000 1.113 11 Q CA 1.083 56.889 55.803 0.005 0.000 0.197 11 Q CB 0.088 28.829 28.738 0.006 0.000 5.589 11 Q HN 0.022 8.294 8.270 0.003 0.000 0.297 12 E N -1.950 118.256 120.200 0.009 0.000 8.959 12 E HA -0.262 4.098 4.350 0.017 0.000 0.467 12 E C -1.530 175.076 176.600 0.010 0.000 1.281 12 E CA 0.995 57.401 56.400 0.011 0.000 2.226 12 E CB 0.100 29.804 29.700 0.007 0.000 1.018 12 E HN -0.025 8.341 8.360 0.011 0.000 0.296 13 E N -0.530 119.678 120.200 0.014 0.000 3.155 13 E HA 0.067 4.420 4.350 0.006 0.000 0.208 13 E C -0.148 176.454 176.600 0.003 0.000 1.060 13 E CA 0.159 56.567 56.400 0.013 0.000 1.522 13 E CB 0.954 30.671 29.700 0.028 0.000 1.433 13 E HN -0.011 8.360 8.360 0.019 0.000 0.709 14 E N -0.756 119.452 120.200 0.015 0.000 2.447 14 E HA 0.379 4.686 4.350 -0.073 0.000 0.258 14 E C -1.733 174.850 176.600 -0.028 0.000 0.916 14 E CA -1.036 55.349 56.400 -0.024 0.000 0.846 14 E CB 2.764 32.489 29.700 0.042 0.000 1.517 14 E HN -0.251 8.131 8.360 0.036 0.000 0.418 15 T N 1.606 116.092 114.554 -0.114 0.000 3.583 15 T HA 0.097 4.471 4.350 0.039 0.000 0.274 15 T C -1.853 172.790 174.700 -0.095 0.000 0.698 15 T CA -0.139 61.931 62.100 -0.050 0.000 1.262 15 T CB 0.231 69.071 68.868 -0.047 0.000 1.000 15 T HN -0.002 8.064 8.240 -0.290 0.000 0.528 16 Y N 5.986 126.337 120.300 0.085 0.000 2.627 16 Y HA 0.016 4.658 4.550 0.152 0.000 0.347 16 Y C -0.730 175.249 175.900 0.133 0.000 1.099 16 Y CA -0.659 57.525 58.100 0.140 0.000 1.408 16 Y CB -0.151 38.417 38.460 0.179 0.000 1.247 16 Y HN 0.168 8.625 8.280 0.295 0.000 0.506 17 A N 3.191 126.141 122.820 0.217 0.000 2.713 17 A HA 0.244 4.659 4.320 0.159 0.000 0.296 17 A C -0.852 176.843 177.584 0.184 0.000 1.255 17 A CA -0.004 52.131 52.037 0.164 0.000 0.955 17 A CB 0.067 19.125 19.000 0.096 0.000 1.149 17 A HN 0.452 8.696 8.150 0.157 0.000 0.538 18 D N -1.768 118.806 120.400 0.291 0.000 2.740 18 D HA 0.076 4.838 4.640 0.203 0.000 0.305 18 D C -1.867 174.636 176.300 0.339 0.000 1.583 18 D CA 0.398 54.587 54.000 0.315 0.000 0.790 18 D CB 1.070 42.090 40.800 0.368 0.000 1.187 18 D HN 0.115 8.643 8.370 0.389 0.075 0.447 19 A N -0.619 122.311 122.820 0.183 0.000 2.317 19 A HA 0.220 4.214 4.320 -0.544 0.000 0.327 19 A C -0.022 177.487 177.584 -0.124 0.000 1.178 19 A CA -0.801 51.161 52.037 -0.124 0.000 0.817 19 A CB 1.735 20.725 19.000 -0.016 0.000 1.189 19 A HN -0.435 7.843 8.150 0.214 0.000 0.489 20 C N 1.703 120.845 119.300 -0.263 0.000 2.563 20 C HA -0.010 4.341 4.460 -0.182 0.000 0.358 20 C C 1.522 176.356 174.990 -0.260 0.000 1.336 20 C CA -1.358 57.492 59.018 -0.281 0.000 2.454 20 C CB 1.278 28.764 27.740 -0.424 0.000 2.448 20 C HN 0.321 8.324 8.230 -0.378 0.000 0.670 21 D N 0.985 121.255 120.400 -0.215 0.000 2.221 21 D HA -0.256 4.317 4.640 -0.113 0.000 0.204 21 D C 0.723 176.890 176.300 -0.221 0.000 0.982 21 D CA 2.928 56.828 54.000 -0.167 0.000 0.857 21 D CB 0.034 40.753 40.800 -0.134 0.000 0.934 21 D HN 0.327 8.578 8.370 -0.198 0.000 0.475 22 E N -3.669 116.300 120.200 -0.385 0.000 2.160 22 E HA -0.264 3.912 4.350 -0.289 0.000 0.195 22 E C 0.879 177.255 176.600 -0.374 0.000 0.991 22 E CA 2.148 58.273 56.400 -0.459 0.000 0.810 22 E CB -0.041 29.232 29.700 -0.712 0.000 0.742 22 E HN 0.054 8.122 8.360 -0.435 0.030 0.466 23 F N -5.246 114.602 119.950 -0.171 0.000 2.505 23 F HA 0.031 4.483 4.527 -0.126 0.000 0.289 23 F C 0.286 176.008 175.800 -0.131 0.000 1.101 23 F CA -0.016 57.884 58.000 -0.166 0.000 1.446 23 F CB 0.968 39.811 39.000 -0.262 0.000 1.123 23 F HN -0.702 7.163 8.300 -0.495 0.138 0.564 24 L N -1.372 119.868 121.223 0.029 0.000 2.416 24 L HA -0.164 4.309 4.340 0.018 -0.123 0.272 24 L C 0.338 177.210 176.870 0.002 0.000 1.161 24 L CA 0.073 54.918 54.840 0.008 0.000 0.845 24 L CB 0.370 42.425 42.059 -0.007 0.000 1.119 24 L HN -0.492 7.642 8.230 -0.035 0.075 0.464 25 D N 3.394 123.803 120.400 0.015 0.000 2.414 25 D HA 0.067 4.721 4.640 0.023 0.000 0.242 25 D C -0.099 176.216 176.300 0.025 0.000 1.129 25 D CA -0.395 53.619 54.000 0.023 0.000 0.885 25 D CB 1.845 42.662 40.800 0.029 0.000 1.198 25 D HN 0.194 8.529 8.370 0.017 0.045 0.437 26 P HA -0.025 4.404 4.420 0.015 0.000 0.222 26 P C -0.651 176.702 177.300 0.088 0.000 1.153 26 P CA 1.781 64.912 63.100 0.051 0.000 0.798 26 P CB 0.436 32.174 31.700 0.063 0.000 0.796 27 I N -4.403 116.219 120.570 0.087 0.000 3.136 27 I HA -0.061 4.146 4.170 0.063 0.000 0.262 27 I C 1.297 177.432 176.117 0.031 0.000 1.132 27 I CA 1.005 62.339 61.300 0.056 0.000 1.450 27 I CB 0.524 38.535 38.000 0.017 0.000 1.315 27 I HN -0.767 7.640 8.210 0.083 -0.148 0.460 28 M N -0.784 118.833 119.600 0.029 0.000 2.319 28 M HA -0.125 4.368 4.480 0.022 0.000 0.265 28 M C 0.188 176.505 176.300 0.029 0.000 1.068 28 M CA 1.116 56.432 55.300 0.026 0.000 1.118 28 M CB 0.155 32.770 32.600 0.025 0.000 1.395 28 M HN -0.560 7.951 8.290 0.034 -0.201 0.435 29 S N -3.293 112.425 115.700 0.029 0.000 3.635 29 S HA -0.371 4.282 4.470 0.022 -0.169 0.328 29 S C -1.138 173.484 174.600 0.036 0.000 1.135 29 S CA 1.751 59.968 58.200 0.028 0.000 0.942 29 S CB -1.068 62.149 63.200 0.029 0.000 0.930 29 S HN -0.364 7.834 8.310 0.031 0.130 0.512 30 T N -5.976 108.597 114.554 0.033 0.000 2.831 30 T HA 0.219 4.604 4.350 0.058 0.000 0.287 30 T C -1.305 173.397 174.700 0.004 0.000 1.070 30 T CA -2.172 59.950 62.100 0.037 0.000 1.010 30 T CB 2.266 71.161 68.868 0.045 0.000 1.264 30 T HN -0.650 7.583 8.240 0.027 0.023 0.532 31 L N 0.604 121.799 121.223 -0.046 0.000 2.514 31 L HA -0.192 4.073 4.340 -0.124 0.000 0.280 31 L C -0.934 175.887 176.870 -0.081 0.000 1.223 31 L CA 1.208 55.954 54.840 -0.157 0.000 0.864 31 L CB 0.624 42.391 42.059 -0.486 0.000 1.118 31 L HN 0.272 8.493 8.230 -0.015 0.000 0.494 32 M N 2.589 122.158 119.600 -0.052 0.000 2.149 32 M HA 0.134 4.861 4.480 -0.009 -0.253 0.342 32 M C -0.686 175.597 176.300 -0.028 0.000 1.068 32 M CA -0.329 54.963 55.300 -0.012 0.000 0.991 32 M CB 1.255 33.874 32.600 0.032 0.000 1.596 32 M HN -0.314 7.950 8.290 -0.045 0.000 0.439 33 C N 4.119 123.407 119.300 -0.020 0.000 2.518 33 C HA 0.044 4.483 4.460 -0.036 0.000 0.283 33 C C -0.606 174.384 174.990 -0.000 0.000 1.351 33 C CA -0.578 58.428 59.018 -0.018 0.000 1.745 33 C CB 2.246 29.980 27.740 -0.011 0.000 2.107 33 C HN 0.352 8.822 8.230 -0.011 -0.247 0.502 34 D N 0.342 120.748 120.400 0.010 0.000 2.441 34 D HA 0.444 5.094 4.640 0.017 0.000 0.287 34 D C -2.722 173.592 176.300 0.024 0.000 1.198 34 D CA -1.675 52.335 54.000 0.017 0.000 0.894 34 D CB 0.919 41.729 40.800 0.015 0.000 1.070 34 D HN -0.459 8.185 8.370 0.009 -0.268 0.499 35 P HA 0.013 4.593 4.420 0.035 -0.139 0.270 35 P C -1.259 176.060 177.300 0.032 0.000 1.242 35 P CA -0.298 62.824 63.100 0.036 0.000 0.768 35 P CB 0.078 31.807 31.700 0.048 0.000 0.820 36 V N 2.636 122.569 119.914 0.032 0.000 2.483 36 V HA 0.605 4.865 4.120 0.027 -0.124 0.295 36 V C -0.655 175.458 176.094 0.031 0.000 1.035 36 V CA -2.937 59.382 62.300 0.031 0.000 0.896 36 V CB 1.436 33.279 31.823 0.032 0.000 0.986 36 V HN 1.112 9.208 8.190 0.035 0.116 0.447 37 V N 6.278 126.207 119.914 0.025 0.000 2.408 37 V HA -0.012 4.120 4.120 0.019 0.000 0.267 37 V C -0.238 175.873 176.094 0.029 0.000 1.047 37 V CA -0.357 61.956 62.300 0.021 0.000 0.937 37 V CB -0.511 31.319 31.823 0.012 0.000 0.999 37 V HN 0.762 8.966 8.190 0.023 0.000 0.472 38 L N 8.748 129.994 121.223 0.039 0.000 2.361 38 L HA 0.253 4.624 4.340 0.051 0.000 0.278 38 L C -0.757 176.135 176.870 0.038 0.000 1.113 38 L CA -1.483 53.389 54.840 0.052 0.000 0.849 38 L CB -0.133 41.980 42.059 0.090 0.000 1.155 38 L HN 0.174 8.427 8.230 0.039 0.000 0.452 39 P HA -0.001 4.429 4.420 0.018 0.000 0.242 39 P C 0.439 177.756 177.300 0.028 0.000 1.197 39 P CA 1.831 64.946 63.100 0.025 0.000 0.765 39 P CB 0.317 32.030 31.700 0.022 0.000 0.936 40 S N -1.845 113.880 115.700 0.042 0.000 2.559 40 S HA 0.027 4.518 4.470 0.035 0.000 0.212 40 S C 1.035 175.665 174.600 0.051 0.000 0.994 40 S CA 1.869 60.097 58.200 0.047 0.000 0.903 40 S CB 0.569 63.805 63.200 0.059 0.000 0.861 40 S HN 0.128 8.390 8.310 0.051 0.079 0.601 41 S N 0.787 116.535 115.700 0.081 0.000 2.527 41 S HA -0.048 4.459 4.470 0.061 0.000 0.222 41 S C 0.693 175.293 174.600 0.000 0.000 0.985 41 S CA 1.025 59.270 58.200 0.076 0.000 0.921 41 S CB 1.174 64.501 63.200 0.213 0.000 0.772 41 S HN -0.418 8.105 8.310 0.102 -0.152 0.529 42 R N -1.713 118.791 120.500 0.008 0.000 3.651 42 R HA -0.352 4.149 4.340 -0.007 -0.166 0.292 42 R C -1.439 174.828 176.300 -0.055 0.000 1.161 42 R CA 0.803 56.890 56.100 -0.021 0.000 0.787 42 R CB -2.115 28.165 30.300 -0.032 0.000 1.249 42 R HN -0.406 7.834 8.270 0.032 0.050 0.476 43 V N -1.076 118.809 119.914 -0.048 0.000 2.630 43 V HA 0.200 4.237 4.120 -0.139 0.000 0.305 43 V C -0.336 175.749 176.094 -0.016 0.000 1.046 43 V CA -2.309 59.931 62.300 -0.099 0.000 0.934 43 V CB 2.145 33.818 31.823 -0.251 0.000 1.003 43 V HN -0.764 7.407 8.190 0.008 0.024 0.451 44 T N 6.514 121.049 114.554 -0.032 0.000 2.733 44 T HA 0.308 4.832 4.350 0.015 -0.164 0.294 44 T C -0.619 174.100 174.700 0.031 0.000 0.956 44 T CA 0.095 62.195 62.100 0.001 0.000 0.987 44 T CB -0.004 68.853 68.868 -0.018 0.000 0.920 44 T HN 0.216 8.411 8.240 -0.074 0.000 0.470 45 V N -1.155 118.792 119.914 0.054 0.000 3.007 45 V HA 0.508 4.664 4.120 0.059 0.000 0.311 45 V C -1.748 174.375 176.094 0.047 0.000 1.120 45 V CA -3.436 58.903 62.300 0.065 0.000 0.980 45 V CB 3.651 35.534 31.823 0.099 0.000 1.033 45 V HN 0.218 8.439 8.190 0.051 0.000 0.429 46 D N 2.783 123.207 120.400 0.040 0.000 2.472 46 D HA -0.153 4.634 4.640 0.029 -0.130 0.237 46 D C 1.007 177.326 176.300 0.031 0.000 1.141 46 D CA 1.704 55.723 54.000 0.031 0.000 0.875 46 D CB 1.181 41.996 40.800 0.025 0.000 1.192 46 D HN 0.024 8.670 8.370 0.041 -0.252 0.450 47 R N 4.536 125.052 120.500 0.027 0.000 2.159 47 R HA -0.375 3.983 4.340 0.029 0.000 0.237 47 R C 1.730 178.045 176.300 0.026 0.000 1.131 47 R CA 3.327 59.443 56.100 0.026 0.000 0.982 47 R CB 0.022 30.335 30.300 0.022 0.000 0.868 47 R HN 0.396 8.583 8.270 0.025 0.098 0.453 48 S N -4.469 111.245 115.700 0.024 0.000 2.439 48 S HA -0.110 4.373 4.470 0.022 0.000 0.224 48 S C 1.281 175.896 174.600 0.026 0.000 1.029 48 S CA 2.187 60.401 58.200 0.023 0.000 0.946 48 S CB -0.344 62.868 63.200 0.020 0.000 0.797 48 S HN 0.290 8.583 8.310 0.023 0.030 0.504 49 T N 5.570 120.139 114.554 0.026 0.000 2.788 49 T HA -0.298 4.064 4.350 0.021 0.000 0.268 49 T C 1.605 176.322 174.700 0.028 0.000 1.044 49 T CA 3.897 66.011 62.100 0.023 0.000 1.139 49 T CB -0.159 68.722 68.868 0.022 0.000 0.867 49 T HN -0.313 7.841 8.240 0.026 0.102 0.454 50 I N 0.076 120.669 120.570 0.037 0.000 2.406 50 I HA -0.323 3.878 4.170 0.052 0.000 0.249 50 I C 0.099 176.257 176.117 0.068 0.000 1.122 50 I CA 0.749 62.082 61.300 0.054 0.000 1.431 50 I CB -0.096 37.935 38.000 0.053 0.000 1.087 50 I HN -0.466 7.750 8.210 0.035 0.015 0.424 51 A N -0.136 122.711 122.820 0.045 0.000 1.908 51 A HA -0.295 4.042 4.320 0.029 0.000 0.218 51 A C 1.496 179.100 177.584 0.034 0.000 1.181 51 A CA 2.677 54.734 52.037 0.033 0.000 0.627 51 A CB -0.782 18.232 19.000 0.023 0.000 0.818 51 A HN -0.751 7.338 8.150 0.038 0.084 0.445 52 R N -3.274 117.251 120.500 0.042 0.000 2.120 52 R HA -0.250 4.103 4.340 0.023 0.000 0.234 52 R C 2.182 178.519 176.300 0.061 0.000 1.123 52 R CA 2.534 58.659 56.100 0.041 0.000 0.975 52 R CB 0.148 30.471 30.300 0.039 0.000 0.866 52 R HN -0.573 7.713 8.270 0.042 0.009 0.446 53 H N -0.496 118.554 119.070 -0.034 0.000 2.512 53 H HA -0.055 4.470 4.556 -0.051 0.000 0.279 53 H C 0.785 176.090 175.328 -0.038 0.000 0.999 53 H CA 2.107 58.126 56.048 -0.049 0.000 1.283 53 H CB 0.579 30.295 29.762 -0.077 0.000 1.421 53 H HN -0.623 7.611 8.280 0.149 0.135 0.554 54 L N -3.501 117.711 121.223 -0.018 0.000 2.851 54 L HA 0.072 4.510 4.340 -0.114 -0.167 0.237 54 L C -0.322 176.515 176.870 -0.056 0.000 1.257 54 L CA -0.802 54.005 54.840 -0.056 0.000 1.061 54 L CB -1.265 40.791 42.059 -0.003 0.000 1.372 54 L HN -0.564 7.539 8.230 0.044 0.153 0.493 55 L N -1.724 119.458 121.223 -0.069 0.000 2.189 55 L HA -0.113 4.207 4.340 -0.033 0.000 0.199 55 L C 1.272 178.105 176.870 -0.061 0.000 1.074 55 L CA 2.124 56.934 54.840 -0.049 0.000 0.783 55 L CB 0.398 42.436 42.059 -0.034 0.000 0.955 55 L HN -0.564 7.508 8.230 -0.092 0.102 0.460 56 S N -2.806 112.841 115.700 -0.089 0.000 2.502 56 S HA 0.052 4.487 4.470 -0.060 0.000 0.228 56 S C -0.412 174.125 174.600 -0.104 0.000 1.061 56 S CA 1.429 59.580 58.200 -0.082 0.000 0.935 56 S CB 1.150 64.306 63.200 -0.074 0.000 0.809 56 S HN -0.096 8.146 8.310 -0.113 0.000 0.510 57 D N 2.057 122.355 120.400 -0.170 0.000 2.438 57 D HA 0.237 4.806 4.640 -0.118 0.000 0.257 57 D C -1.703 174.480 176.300 -0.195 0.000 1.148 57 D CA -0.781 53.110 54.000 -0.182 0.000 0.902 57 D CB 0.479 41.142 40.800 -0.228 0.000 1.062 57 D HN -0.279 7.960 8.370 -0.218 0.000 0.518 58 Q N 4.729 124.465 119.800 -0.107 0.000 2.736 58 Q HA -0.117 4.181 4.340 -0.071 0.000 0.234 58 Q C -0.737 175.237 176.000 -0.044 0.000 1.354 58 Q CA 1.216 56.979 55.803 -0.067 0.000 0.891 58 Q CB -1.202 27.514 28.738 -0.037 0.000 1.665 58 Q HN 0.627 8.847 8.270 -0.083 0.000 0.563 59 T N -2.653 111.873 114.554 -0.046 0.000 2.645 59 T HA 0.440 5.008 4.350 0.027 -0.202 0.300 59 T C -1.534 173.240 174.700 0.123 0.000 1.210 59 T CA -2.071 60.041 62.100 0.021 0.000 1.034 59 T CB 2.516 71.387 68.868 0.006 0.000 1.537 59 T HN 0.019 8.167 8.240 -0.102 0.031 0.492 60 D N 0.024 120.499 120.400 0.124 0.000 2.255 60 D HA 0.361 5.078 4.640 0.127 0.000 0.249 60 D C -0.248 176.084 176.300 0.052 0.000 1.078 60 D CA -1.191 52.878 54.000 0.115 0.000 0.896 60 D CB 1.829 42.692 40.800 0.106 0.000 1.194 60 D HN -0.398 8.106 8.370 0.088 -0.081 0.429 61 P HA -0.022 4.005 4.420 -0.655 0.000 0.229 61 P C -1.366 175.526 177.300 -0.680 0.000 1.160 61 P CA 1.082 63.667 63.100 -0.859 0.000 0.777 61 P CB 0.673 31.500 31.700 -1.455 0.000 0.814 62 F N -4.064 115.851 119.950 -0.059 0.000 2.480 62 F HA 0.143 4.649 4.527 -0.035 0.000 0.280 62 F C 0.606 176.404 175.800 -0.004 0.000 1.002 62 F CA 1.078 59.059 58.000 -0.032 0.000 1.325 62 F CB -0.347 38.630 39.000 -0.038 0.000 1.134 62 F HN -0.675 7.450 8.300 -0.221 0.043 0.646 63 N N -0.868 117.955 118.700 0.206 0.000 2.270 63 N HA -0.131 4.674 4.740 0.110 0.000 0.181 63 N C 0.174 175.732 175.510 0.081 0.000 1.016 63 N CA 0.987 54.109 53.050 0.120 0.000 0.870 63 N CB 0.306 38.855 38.487 0.104 0.000 0.979 63 N HN -0.215 8.318 8.380 0.254 0.000 0.431 64 R N -2.927 117.619 120.500 0.077 0.000 3.531 64 R HA -0.335 4.227 4.340 0.084 -0.171 0.280 64 R C -1.729 174.599 176.300 0.047 0.000 1.130 64 R CA 1.042 57.181 56.100 0.065 0.000 0.757 64 R CB -1.714 28.616 30.300 0.051 0.000 1.218 64 R HN -0.553 7.663 8.270 0.082 0.104 0.454 65 S N -2.424 113.306 115.700 0.050 0.000 2.759 65 S HA 0.439 4.925 4.470 0.027 0.000 0.310 65 S C -2.580 172.039 174.600 0.031 0.000 1.123 65 S CA -2.307 55.914 58.200 0.035 0.000 0.959 65 S CB 2.099 65.320 63.200 0.036 0.000 1.172 65 S HN -0.334 8.000 8.310 0.064 0.015 0.539 66 P HA -0.158 4.267 4.420 0.009 0.000 0.258 66 P C -2.032 175.282 177.300 0.022 0.000 1.187 66 P CA 0.693 63.802 63.100 0.015 0.000 0.767 66 P CB -0.229 31.478 31.700 0.012 0.000 0.770 67 L N 4.503 125.739 121.223 0.022 0.000 2.506 67 L HA 0.228 4.584 4.340 0.028 0.000 0.257 67 L C -2.669 174.214 176.870 0.021 0.000 0.964 67 L CA 0.016 54.873 54.840 0.030 0.000 0.836 67 L CB 4.089 46.178 42.059 0.050 0.000 1.384 67 L HN -0.382 7.856 8.230 0.014 0.000 0.410 68 T N -4.325 110.242 114.554 0.022 0.000 2.681 68 T HA 0.266 4.624 4.350 0.013 0.000 0.296 68 T C 0.310 175.022 174.700 0.020 0.000 1.157 68 T CA -2.444 59.666 62.100 0.016 0.000 1.025 68 T CB 2.667 71.540 68.868 0.009 0.000 1.441 68 T HN -0.420 7.835 8.240 0.025 0.000 0.504 69 M N -0.192 119.417 119.600 0.016 0.000 2.229 69 M HA -0.323 4.170 4.480 0.022 0.000 0.264 69 M C 0.004 176.314 176.300 0.016 0.000 1.063 69 M CA 3.677 58.987 55.300 0.017 0.000 1.114 69 M CB 0.114 32.722 32.600 0.014 0.000 1.387 69 M HN 0.543 8.840 8.290 0.012 0.000 0.420 70 D N -4.347 116.061 120.400 0.013 0.000 2.183 70 D HA -0.130 4.517 4.640 0.012 0.000 0.203 70 D C 1.257 177.566 176.300 0.014 0.000 0.969 70 D CA 1.976 55.983 54.000 0.012 0.000 0.842 70 D CB 0.021 40.827 40.800 0.009 0.000 0.957 70 D HN 0.088 8.443 8.370 0.012 0.023 0.484 71 Q N -2.848 116.961 119.800 0.016 0.000 2.020 71 Q HA -0.135 4.214 4.340 0.016 0.000 0.198 71 Q C 0.808 176.821 176.000 0.021 0.000 0.974 71 Q CA 1.780 57.594 55.803 0.019 0.000 0.829 71 Q CB 1.178 29.929 28.738 0.021 0.000 0.894 71 Q HN -0.414 7.746 8.270 0.017 0.119 0.433 72 I N -5.436 115.149 120.570 0.026 0.000 2.775 72 I HA -0.300 3.888 4.170 0.030 0.000 0.290 72 I C -0.767 175.364 176.117 0.023 0.000 1.203 72 I CA 0.924 62.241 61.300 0.028 0.000 1.433 72 I CB -0.248 37.773 38.000 0.034 0.000 1.354 72 I HN -0.844 7.382 8.210 0.027 0.000 0.579 73 R N 4.570 125.084 120.500 0.022 0.000 2.778 73 R HA 0.498 4.849 4.340 0.018 0.000 0.277 73 R C -2.286 174.026 176.300 0.020 0.000 0.977 73 R CA -3.794 52.317 56.100 0.019 0.000 0.950 73 R CB 1.459 31.769 30.300 0.016 0.000 1.165 73 R HN -0.377 7.908 8.270 0.023 0.000 0.474 74 P HA -0.040 4.393 4.420 0.022 0.000 0.276 74 P C -1.228 176.084 177.300 0.020 0.000 1.253 74 P CA -0.542 62.570 63.100 0.020 0.000 0.766 74 P CB 0.326 32.036 31.700 0.018 0.000 0.845 75 N N 5.446 124.160 118.700 0.023 0.000 2.498 75 N HA -0.039 4.712 4.740 0.019 0.000 0.277 75 N C 0.932 176.459 175.510 0.029 0.000 1.208 75 N CA -0.965 52.099 53.050 0.024 0.000 1.029 75 N CB -0.348 38.155 38.487 0.026 0.000 1.403 75 N HN 0.659 8.942 8.380 0.025 0.113 0.500 76 T N 6.791 121.360 114.554 0.024 0.000 2.821 76 T HA -0.358 4.009 4.350 0.027 0.000 0.267 76 T C 1.640 176.359 174.700 0.032 0.000 1.046 76 T CA 4.157 66.272 62.100 0.026 0.000 1.139 76 T CB -0.142 68.738 68.868 0.020 0.000 0.871 76 T HN -0.021 8.231 8.240 0.020 0.000 0.454 77 E N 0.512 120.729 120.200 0.028 0.000 2.160 77 E HA -0.239 4.129 4.350 0.031 0.000 0.195 77 E C 1.450 178.080 176.600 0.050 0.000 0.991 77 E CA 2.879 59.297 56.400 0.031 0.000 0.810 77 E CB -0.323 29.388 29.700 0.017 0.000 0.742 77 E HN 0.214 8.587 8.360 0.023 0.000 0.466 78 L N -1.530 119.727 121.223 0.058 0.000 2.168 78 L HA 0.007 4.418 4.340 0.119 0.000 0.203 78 L C 1.208 178.155 176.870 0.129 0.000 1.078 78 L CA 1.808 56.710 54.840 0.103 0.000 0.780 78 L CB 0.240 42.351 42.059 0.087 0.000 0.939 78 L HN -0.850 7.279 8.230 0.045 0.128 0.451 79 K N 0.255 120.702 120.400 0.078 0.000 2.074 79 K HA -0.473 3.876 4.320 0.048 0.000 0.209 79 K C 2.311 178.940 176.600 0.049 0.000 1.048 79 K CA 3.933 60.252 56.287 0.053 0.000 0.926 79 K CB -0.225 32.295 32.500 0.034 0.000 0.713 79 K HN 0.121 8.408 8.250 0.061 0.000 0.444 80 E N -2.831 117.403 120.200 0.056 0.000 2.150 80 E HA -0.260 4.113 4.350 0.039 0.000 0.193 80 E C 2.372 179.018 176.600 0.077 0.000 0.985 80 E CA 2.707 59.139 56.400 0.053 0.000 0.814 80 E CB -0.213 29.515 29.700 0.048 0.000 0.752 80 E HN -0.275 8.108 8.360 0.056 0.011 0.466 81 K N -0.734 119.740 120.400 0.124 0.000 2.155 81 K HA -0.193 4.228 4.320 0.168 0.000 0.203 81 K C 2.433 179.120 176.600 0.145 0.000 1.052 81 K CA 2.696 59.103 56.287 0.200 0.000 0.948 81 K CB 0.033 32.720 32.500 0.312 0.000 0.728 81 K HN -0.454 7.731 8.250 0.128 0.142 0.448 82 I N -0.244 120.328 120.570 0.003 0.000 2.394 82 I HA -0.503 3.222 4.170 -0.741 0.000 0.251 82 I C 1.848 177.913 176.117 -0.086 0.000 1.136 82 I CA 3.777 64.908 61.300 -0.281 0.000 1.425 82 I CB -0.399 37.450 38.000 -0.252 0.000 1.079 82 I HN -0.183 7.983 8.210 0.078 0.091 0.425 83 Q N -1.393 118.398 119.800 -0.016 0.000 2.230 83 Q HA -0.286 4.043 4.340 -0.019 0.000 0.202 83 Q C 2.771 178.783 176.000 0.019 0.000 0.963 83 Q CA 3.211 59.013 55.803 -0.002 0.000 0.866 83 Q CB -0.535 28.208 28.738 0.007 0.000 0.931 83 Q HN -0.361 7.892 8.270 0.003 0.019 0.452 84 R N 0.032 120.568 120.500 0.061 0.000 2.093 84 R HA -0.195 4.177 4.340 0.053 0.000 0.224 84 R C 2.086 178.461 176.300 0.125 0.000 1.101 84 R CA 3.086 59.238 56.100 0.087 0.000 0.979 84 R CB -0.153 30.216 30.300 0.116 0.000 0.877 84 R HN -0.674 7.511 8.270 0.071 0.127 0.441 85 W N 0.552 121.820 121.300 -0.052 0.000 2.441 85 W HA -0.201 4.466 4.660 0.013 0.000 0.302 85 W C 1.391 177.875 176.519 -0.058 0.000 1.191 85 W CA 4.074 61.391 57.345 -0.047 0.000 1.327 85 W CB 0.177 29.577 29.460 -0.099 0.000 1.128 85 W HN -0.342 7.975 8.180 0.228 0.000 0.522 86 L N -3.150 118.001 121.223 -0.119 0.000 2.187 86 L HA -0.464 3.577 4.340 -0.500 0.000 0.213 86 L C 2.103 178.841 176.870 -0.219 0.000 1.100 86 L CA 2.870 57.556 54.840 -0.257 0.000 0.765 86 L CB -0.269 41.734 42.059 -0.093 0.000 0.904 86 L HN 0.132 8.391 8.230 0.048 0.000 0.437 87 A N -3.130 119.611 122.820 -0.132 0.000 2.044 87 A HA -0.069 4.191 4.320 -0.099 0.000 0.213 87 A C 0.933 178.452 177.584 -0.108 0.000 1.169 87 A CA 1.771 53.750 52.037 -0.097 0.000 0.724 87 A CB -0.278 18.694 19.000 -0.045 0.000 0.840 87 A HN -0.696 7.371 8.150 -0.084 0.032 0.463 88 E N -2.307 117.821 120.200 -0.119 0.000 2.122 88 E HA -0.173 4.141 4.350 -0.060 0.000 0.190 88 E C 2.170 178.668 176.600 -0.170 0.000 0.977 88 E CA 1.632 57.976 56.400 -0.093 0.000 0.820 88 E CB 0.558 30.253 29.700 -0.008 0.000 0.770 88 E HN -0.677 7.507 8.360 -0.116 0.107 0.462 89 R N -1.972 118.310 120.500 -0.364 0.000 2.127 89 R HA -0.195 3.966 4.340 -0.298 0.000 0.238 89 R C 1.212 177.353 176.300 -0.264 0.000 1.134 89 R CA 2.269 58.112 56.100 -0.429 0.000 0.975 89 R CB 0.040 29.797 30.300 -0.904 0.000 0.865 89 R HN 0.325 8.192 8.270 -0.477 0.117 0.447 90 K N -0.903 119.360 120.400 -0.229 0.000 2.715 90 K HA -0.107 4.120 4.320 -0.154 0.000 0.248 90 K C -0.333 176.205 176.600 -0.104 0.000 1.276 90 K CA 0.617 56.812 56.287 -0.153 0.000 1.209 90 K CB -2.185 30.235 32.500 -0.133 0.000 1.509 90 K HN -0.093 7.985 8.250 -0.253 0.020 0.261 91 Q N 0.054 119.799 119.800 -0.091 0.000 2.387 91 Q HA 0.036 4.344 4.340 -0.053 0.000 0.208 91 Q C 0.166 176.137 176.000 -0.048 0.000 0.935 91 Q CA 0.308 56.076 55.803 -0.059 0.000 0.891 91 Q CB 2.265 30.976 28.738 -0.046 0.000 1.007 91 Q HN 0.168 8.309 8.270 -0.106 0.066 0.548 92 Q N -2.940 116.829 119.800 -0.050 0.000 0.503 92 Q HA -0.242 4.073 4.340 -0.041 0.000 0.219 92 Q C -0.314 175.670 176.000 -0.027 0.000 1.105 92 Q CA 0.244 56.023 55.803 -0.040 0.000 0.198 92 Q CB -0.104 28.609 28.738 -0.042 0.000 5.618 92 Q HN -0.056 8.178 8.270 -0.059 0.000 0.294 93 S N -0.289 115.397 115.700 -0.023 0.000 2.406 93 S HA -0.002 4.459 4.470 -0.014 0.000 0.224 93 S C 0.199 174.789 174.600 -0.015 0.000 1.030 93 S CA 0.901 59.091 58.200 -0.016 0.000 0.958 93 S CB 0.349 63.541 63.200 -0.013 0.000 0.811 93 S HN 0.268 8.564 8.310 -0.024 0.000 0.489 94 G N 0.874 109.663 108.800 -0.018 0.000 3.160 94 G HA2 -0.160 3.789 3.960 -0.019 0.000 0.573 94 G HA3 -0.160 3.791 3.960 -0.014 0.000 0.573 94 G C -2.637 172.253 174.900 -0.016 0.000 1.286 94 G CA -1.012 44.078 45.100 -0.017 0.000 1.151 94 G HN -0.319 7.959 8.290 -0.021 0.000 0.555 95 P HA 0.022 4.432 4.420 -0.016 0.000 0.272 95 P C -1.274 176.019 177.300 -0.013 0.000 1.243 95 P CA -0.287 62.804 63.100 -0.016 0.000 0.803 95 P CB 0.749 32.439 31.700 -0.016 0.000 0.974 96 S N -0.844 114.849 115.700 -0.011 0.000 2.536 96 S HA 0.257 4.721 4.470 -0.009 0.000 0.246 96 S C -0.446 174.148 174.600 -0.009 0.000 1.077 96 S CA -0.182 58.012 58.200 -0.009 0.000 1.091 96 S CB 0.365 63.560 63.200 -0.009 0.000 1.148 96 S HN 0.050 8.353 8.310 -0.012 0.000 0.447 97 S N 4.511 120.206 115.700 -0.008 0.000 2.475 97 S HA 0.091 4.556 4.470 -0.008 0.000 0.224 97 S C 0.727 175.323 174.600 -0.007 0.000 1.042 97 S CA 0.523 58.719 58.200 -0.008 0.000 0.935 97 S CB 0.441 63.636 63.200 -0.008 0.000 0.801 97 S HN 0.479 8.784 8.310 -0.008 0.000 0.509 98 G N 0.000 108.796 108.800 -0.006 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 98 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 98 G HN 0.000 8.286 8.290 -0.007 0.000 0.925