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 1npq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASMTDQQAEA RAFLSEEMIA EFKAAFDMFD ADGGGDISTK ELGTVMRMLG DATA SEQUENCE QNPTKCELDA IICEVDEDGS GTIDFEEFLV MMVRQMKEDA 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 A HA 0.000 4.323 4.320 0.004 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 S N 0.957 116.662 115.700 0.007 0.000 2.526 2 S HA 0.310 4.786 4.470 0.010 0.000 0.293 2 S C -0.426 174.181 174.600 0.012 0.000 1.092 2 S CA -0.001 58.205 58.200 0.009 0.000 0.980 2 S CB 1.399 64.604 63.200 0.008 0.000 1.048 2 S HN 0.118 8.432 8.310 0.006 0.000 0.483 3 M N 2.354 121.963 119.600 0.015 0.000 2.069 3 M HA 0.072 4.561 4.480 0.014 0.000 0.208 3 M C -0.934 175.377 176.300 0.019 0.000 1.459 3 M CA 1.245 56.554 55.300 0.016 0.000 0.992 3 M CB 1.477 34.087 32.600 0.018 0.000 1.566 3 M HN 0.231 8.531 8.290 0.017 0.000 0.571 4 T N 0.269 114.837 114.554 0.023 0.000 3.705 4 T HA 0.149 4.514 4.350 0.025 0.000 0.342 4 T C -1.462 173.258 174.700 0.032 0.000 1.043 4 T CA 0.372 62.488 62.100 0.027 0.000 1.071 4 T CB 1.009 69.894 68.868 0.028 0.000 1.124 4 T HN -0.614 7.640 8.240 0.024 0.000 0.467 5 D N 7.936 128.356 120.400 0.033 0.000 2.460 5 D HA 0.104 4.765 4.640 0.036 0.000 0.229 5 D C 0.439 176.770 176.300 0.052 0.000 1.170 5 D CA 0.264 54.286 54.000 0.037 0.000 0.827 5 D CB -0.523 40.294 40.800 0.028 0.000 0.973 5 D HN 0.492 8.881 8.370 0.031 0.000 0.496 6 Q N -0.829 119.004 119.800 0.055 0.000 2.172 6 Q HA -0.290 4.105 4.340 0.090 0.000 0.200 6 Q C 1.422 177.469 176.000 0.077 0.000 0.964 6 Q CA 2.648 58.492 55.803 0.069 0.000 0.855 6 Q CB -0.296 28.471 28.738 0.048 0.000 0.918 6 Q HN -0.508 7.689 8.270 0.046 0.100 0.444 7 Q N -0.598 119.243 119.800 0.069 0.000 2.224 7 Q HA -0.260 4.128 4.340 0.081 0.000 0.203 7 Q C 1.710 177.753 176.000 0.072 0.000 0.970 7 Q CA 3.038 58.888 55.803 0.078 0.000 0.865 7 Q CB -0.387 28.405 28.738 0.090 0.000 0.922 7 Q HN 0.151 8.437 8.270 0.061 0.021 0.445 8 A N -0.208 122.648 122.820 0.059 0.000 1.854 8 A HA -0.029 4.524 4.320 0.034 -0.212 0.214 8 A C 2.158 179.764 177.584 0.038 0.000 1.192 8 A CA 2.127 54.188 52.037 0.039 0.000 0.611 8 A CB -0.486 18.528 19.000 0.024 0.000 0.832 8 A HN -0.650 7.407 8.150 0.058 0.128 0.442 9 E N -1.739 118.501 120.200 0.067 0.000 2.209 9 E HA -0.426 3.910 4.350 -0.023 0.000 0.196 9 E C 2.205 178.926 176.600 0.202 0.000 0.993 9 E CA 2.582 59.035 56.400 0.088 0.000 0.819 9 E CB -0.234 29.577 29.700 0.185 0.000 0.745 9 E HN -0.567 7.838 8.360 0.075 0.000 0.477 10 A N -0.344 122.589 122.820 0.187 0.000 1.865 10 A HA -0.364 4.105 4.320 0.249 0.000 0.217 10 A C 1.683 179.300 177.584 0.055 0.000 1.191 10 A CA 3.416 55.543 52.037 0.151 0.000 0.623 10 A CB -0.753 18.285 19.000 0.064 0.000 0.826 10 A HN -0.239 7.965 8.150 0.138 0.029 0.444 11 R N -1.669 118.825 120.500 -0.011 0.000 2.127 11 R HA -0.395 3.851 4.340 -0.157 0.000 0.238 11 R C 0.499 176.766 176.300 -0.055 0.000 1.134 11 R CA 2.981 59.036 56.100 -0.075 0.000 0.975 11 R CB -0.168 30.098 30.300 -0.056 0.000 0.865 11 R HN -0.535 7.742 8.270 0.012 0.000 0.447 12 A N -3.745 119.050 122.820 -0.041 0.000 2.030 12 A HA -0.067 4.204 4.320 -0.083 0.000 0.215 12 A C 0.680 178.203 177.584 -0.101 0.000 1.164 12 A CA 1.262 53.242 52.037 -0.096 0.000 0.697 12 A CB -0.122 18.783 19.000 -0.158 0.000 0.827 12 A HN -0.259 7.745 8.150 -0.018 0.135 0.457 13 F N -2.514 117.407 119.950 -0.048 0.000 2.234 13 F HA -0.227 4.283 4.527 -0.028 0.000 0.299 13 F C 0.212 175.986 175.800 -0.043 0.000 1.087 13 F CA 3.229 61.206 58.000 -0.038 0.000 1.340 13 F CB 0.630 39.610 39.000 -0.033 0.000 1.031 13 F HN -0.250 7.925 8.300 0.133 0.205 0.500 14 L N -3.269 118.021 121.223 0.111 0.000 2.360 14 L HA 0.193 4.575 4.340 0.070 0.000 0.271 14 L C -0.404 176.466 176.870 -0.000 0.000 1.057 14 L CA -1.147 53.713 54.840 0.034 0.000 0.803 14 L CB 1.056 43.080 42.059 -0.058 0.000 1.207 14 L HN -0.652 7.604 8.230 0.078 0.021 0.445 15 S N 0.252 115.960 115.700 0.013 0.000 2.614 15 S HA -0.080 4.389 4.470 -0.001 0.000 0.265 15 S C 1.332 175.930 174.600 -0.003 0.000 1.303 15 S CA -0.513 57.691 58.200 0.007 0.000 1.000 15 S CB 1.175 64.388 63.200 0.022 0.000 0.935 15 S HN 0.091 8.419 8.310 0.031 0.000 0.551 16 E N 2.614 122.813 120.200 -0.002 0.000 2.160 16 E HA -0.357 3.984 4.350 -0.015 0.000 0.195 16 E C 2.050 178.663 176.600 0.022 0.000 0.991 16 E CA 3.386 59.786 56.400 -0.001 0.000 0.810 16 E CB -0.018 29.682 29.700 -0.000 0.000 0.742 16 E HN 0.685 9.044 8.360 -0.002 0.000 0.466 17 E N -1.132 119.087 120.200 0.033 0.000 2.110 17 E HA -0.290 4.090 4.350 0.051 0.000 0.193 17 E C 2.153 178.807 176.600 0.090 0.000 0.988 17 E CA 2.983 59.415 56.400 0.054 0.000 0.804 17 E CB -0.509 29.221 29.700 0.050 0.000 0.745 17 E HN 0.315 8.664 8.360 0.026 0.027 0.458 18 M N -0.484 119.172 119.600 0.094 0.000 2.123 18 M HA -0.275 4.346 4.480 0.236 0.000 0.263 18 M C 1.870 178.309 176.300 0.232 0.000 1.069 18 M CA 2.911 58.320 55.300 0.181 0.000 1.133 18 M CB -0.061 32.615 32.600 0.127 0.000 1.356 18 M HN -0.618 7.595 8.290 0.059 0.112 0.415 19 I N -0.747 119.846 120.570 0.039 0.000 2.163 19 I HA -0.643 3.471 4.170 -0.093 0.000 0.243 19 I C 1.520 177.726 176.117 0.148 0.000 1.085 19 I CA 3.879 65.188 61.300 0.015 0.000 1.347 19 I CB -0.689 37.278 38.000 -0.055 0.000 1.044 19 I HN -0.655 7.551 8.210 -0.007 0.000 0.408 20 A N -1.326 121.558 122.820 0.107 0.000 1.849 20 A HA -0.388 3.973 4.320 0.068 0.000 0.217 20 A C 2.530 180.198 177.584 0.139 0.000 1.202 20 A CA 3.163 55.257 52.037 0.096 0.000 0.629 20 A CB -0.983 18.058 19.000 0.068 0.000 0.834 20 A HN -0.155 8.042 8.150 0.078 0.000 0.447 21 E N -0.947 119.355 120.200 0.169 0.000 2.204 21 E HA -0.321 4.103 4.350 0.123 0.000 0.195 21 E C 2.824 179.559 176.600 0.226 0.000 0.990 21 E CA 2.249 58.749 56.400 0.168 0.000 0.821 21 E CB -0.280 29.511 29.700 0.151 0.000 0.750 21 E HN -0.614 7.844 8.360 0.163 0.000 0.477 22 F N -0.176 119.848 119.950 0.124 0.000 2.161 22 F HA -0.328 4.361 4.527 0.271 0.000 0.300 22 F C 1.203 177.110 175.800 0.177 0.000 1.089 22 F CA 3.705 61.822 58.000 0.196 0.000 1.282 22 F CB 0.161 39.269 39.000 0.180 0.000 1.010 22 F HN 0.165 8.515 8.300 0.464 0.228 0.485 23 K N -2.551 117.991 120.400 0.236 0.000 2.487 23 K HA -0.121 4.254 4.320 0.090 0.000 0.192 23 K C 0.569 177.250 176.600 0.136 0.000 1.027 23 K CA -0.430 55.919 56.287 0.104 0.000 1.054 23 K CB -0.437 32.050 32.500 -0.022 0.000 0.824 23 K HN -0.602 7.666 8.250 0.232 0.121 0.510 24 A N 0.395 123.299 122.820 0.139 0.000 1.827 24 A HA -0.295 4.076 4.320 0.085 0.000 0.215 24 A C 1.318 178.972 177.584 0.116 0.000 1.212 24 A CA 2.851 54.953 52.037 0.108 0.000 0.624 24 A CB -0.559 18.498 19.000 0.094 0.000 0.853 24 A HN -0.006 8.011 8.150 0.157 0.228 0.450 25 A N -3.260 119.644 122.820 0.140 0.000 2.235 25 A HA -0.226 4.124 4.320 0.050 0.000 0.208 25 A C 0.638 178.370 177.584 0.246 0.000 1.172 25 A CA 0.570 52.689 52.037 0.137 0.000 0.786 25 A CB -0.992 18.062 19.000 0.090 0.000 0.804 25 A HN 0.485 8.726 8.150 0.152 0.000 0.479 26 F N -0.614 119.338 119.950 0.004 0.000 2.236 26 F HA -0.432 3.870 4.527 -0.375 0.000 0.302 26 F C 0.840 176.583 175.800 -0.095 0.000 1.073 26 F CA 3.332 61.224 58.000 -0.179 0.000 1.336 26 F CB 0.312 39.170 39.000 -0.237 0.000 1.040 26 F HN -0.008 8.267 8.300 0.254 0.178 0.507 27 D N -2.220 118.282 120.400 0.171 0.000 2.144 27 D HA -0.131 4.583 4.640 0.122 0.000 0.207 27 D C 0.948 177.260 176.300 0.020 0.000 0.970 27 D CA 2.482 56.541 54.000 0.099 0.000 0.853 27 D CB 0.343 41.196 40.800 0.089 0.000 1.007 27 D HN -0.801 7.640 8.370 0.180 0.037 0.469 28 M N -1.717 117.882 119.600 -0.001 0.000 2.279 28 M HA -0.316 4.135 4.480 -0.048 0.000 0.264 28 M C 1.542 177.779 176.300 -0.105 0.000 1.062 28 M CA 2.875 58.136 55.300 -0.064 0.000 1.099 28 M CB 0.385 32.924 32.600 -0.102 0.000 1.394 28 M HN -0.161 8.141 8.290 0.019 0.000 0.426 29 F N -2.100 117.737 119.950 -0.189 0.000 1.997 29 F HA -0.319 4.102 4.527 -0.176 0.000 0.296 29 F C 0.167 175.833 175.800 -0.223 0.000 1.160 29 F CA 3.016 60.867 58.000 -0.247 0.000 1.176 29 F CB 0.300 39.027 39.000 -0.454 0.000 0.964 29 F HN -0.139 8.057 8.300 0.050 0.134 0.484 30 D N -2.959 117.414 120.400 -0.045 0.000 2.451 30 D HA -0.228 4.572 4.640 -0.068 -0.201 0.254 30 D C -0.592 175.685 176.300 -0.039 0.000 1.204 30 D CA 1.465 55.417 54.000 -0.080 0.000 0.896 30 D CB 0.227 40.942 40.800 -0.141 0.000 1.136 30 D HN -0.571 7.722 8.370 -0.128 0.000 0.499 31 A N 5.433 128.237 122.820 -0.026 0.000 1.871 31 A HA -0.121 4.183 4.320 -0.027 0.000 0.211 31 A C 1.061 178.638 177.584 -0.011 0.000 1.207 31 A CA 1.813 53.838 52.037 -0.021 0.000 0.620 31 A CB 0.759 19.747 19.000 -0.019 0.000 0.860 31 A HN 0.024 8.335 8.150 -0.020 -0.174 0.450 32 D N -3.111 117.286 120.400 -0.007 0.000 2.194 32 D HA -0.163 4.478 4.640 0.002 0.000 0.204 32 D C 1.122 177.428 176.300 0.009 0.000 0.964 32 D CA 0.148 54.149 54.000 0.002 0.000 0.846 32 D CB -0.266 40.538 40.800 0.006 0.000 0.962 32 D HN 0.037 8.402 8.370 -0.008 0.000 0.490 33 G N -0.795 108.008 108.800 0.005 0.000 2.212 33 G HA2 -0.220 3.748 3.960 0.012 0.000 0.255 33 G HA3 -0.220 3.757 3.960 0.027 0.000 0.255 33 G C -0.131 174.796 174.900 0.044 0.000 1.062 33 G CA -0.002 45.111 45.100 0.022 0.000 0.815 33 G HN 0.193 8.459 8.290 -0.007 0.020 0.497 34 G N -3.177 105.647 108.800 0.040 0.000 5.580 34 G HA2 0.071 4.079 3.960 0.080 0.000 0.197 34 G HA3 0.071 4.058 3.960 0.046 0.000 0.197 34 G C -1.087 173.844 174.900 0.051 0.000 0.741 34 G CA 0.250 45.383 45.100 0.055 0.000 0.692 34 G HN -0.336 8.222 8.290 0.023 -0.253 0.300 35 G N 0.556 109.382 108.800 0.043 0.000 3.226 35 G HA2 0.280 4.269 3.960 0.048 0.000 0.175 35 G HA3 0.280 4.254 3.960 0.023 0.000 0.175 35 G C -1.987 172.930 174.900 0.029 0.000 1.509 35 G CA 0.309 45.431 45.100 0.037 0.000 1.046 35 G HN -0.192 8.117 8.290 0.032 0.000 0.768 36 D N -2.215 118.180 120.400 -0.008 0.000 2.792 36 D HA 0.299 4.885 4.640 -0.091 0.000 0.335 36 D C -1.653 174.610 176.300 -0.061 0.000 1.353 36 D CA -0.588 53.386 54.000 -0.044 0.000 0.839 36 D CB 3.252 44.053 40.800 0.002 0.000 1.396 36 D HN -0.160 8.206 8.370 -0.007 0.000 0.479 37 I N 0.349 120.871 120.570 -0.080 0.000 2.353 37 I HA 0.100 4.490 4.170 0.018 -0.209 0.293 37 I C -0.789 175.350 176.117 0.037 0.000 0.992 37 I CA -0.324 60.963 61.300 -0.021 0.000 1.268 37 I CB 1.335 39.272 38.000 -0.105 0.000 1.387 37 I HN -0.128 8.025 8.210 -0.095 0.000 0.478 38 S N 4.744 120.483 115.700 0.065 0.000 2.795 38 S HA 0.561 5.212 4.470 0.043 -0.155 0.308 38 S C 1.315 175.958 174.600 0.072 0.000 1.098 38 S CA -2.751 55.481 58.200 0.053 0.000 0.934 38 S CB 1.720 64.940 63.200 0.034 0.000 1.300 38 S HN 0.301 8.659 8.310 0.080 0.000 0.566 39 T N 0.364 114.946 114.554 0.047 0.000 2.915 39 T HA -0.259 4.123 4.350 0.053 0.000 0.269 39 T C 1.769 176.492 174.700 0.038 0.000 1.071 39 T CA 3.558 65.683 62.100 0.042 0.000 1.132 39 T CB -0.254 68.629 68.868 0.024 0.000 0.878 39 T HN 0.617 8.878 8.240 0.035 0.000 0.479 40 K N 1.155 121.573 120.400 0.030 0.000 2.044 40 K HA -0.262 4.060 4.320 0.003 0.000 0.204 40 K C 1.973 178.578 176.600 0.008 0.000 1.049 40 K CA 3.557 59.851 56.287 0.012 0.000 0.945 40 K CB -0.452 32.050 32.500 0.004 0.000 0.724 40 K HN 0.318 8.562 8.250 0.030 0.024 0.440 41 E N -0.779 119.445 120.200 0.040 0.000 2.209 41 E HA -0.324 4.009 4.350 -0.028 0.000 0.196 41 E C 2.057 178.667 176.600 0.017 0.000 0.993 41 E CA 2.733 59.161 56.400 0.046 0.000 0.819 41 E CB -0.636 29.159 29.700 0.159 0.000 0.745 41 E HN 0.064 8.456 8.360 0.053 0.000 0.477 42 L N -0.706 120.602 121.223 0.141 0.000 1.993 42 L HA -0.176 4.373 4.340 0.348 0.000 0.206 42 L C 2.248 179.102 176.870 -0.027 0.000 1.074 42 L CA 2.700 57.642 54.840 0.170 0.000 0.746 42 L CB -0.674 41.505 42.059 0.199 0.000 0.896 42 L HN -0.622 7.663 8.230 0.139 0.028 0.435 43 G N -3.778 105.013 108.800 -0.015 0.000 2.499 43 G HA2 -0.397 3.544 3.960 -0.033 0.000 0.221 43 G HA3 -0.397 3.547 3.960 -0.028 0.000 0.221 43 G C 1.424 176.272 174.900 -0.087 0.000 1.109 43 G CA 2.257 47.332 45.100 -0.041 0.000 0.749 43 G HN -0.436 7.862 8.290 0.013 0.000 0.568 44 T N 4.432 118.911 114.554 -0.126 0.000 2.520 44 T HA -0.390 3.894 4.350 -0.110 0.000 0.258 44 T C 1.591 176.169 174.700 -0.204 0.000 1.125 44 T CA 4.785 66.791 62.100 -0.157 0.000 1.206 44 T CB -0.366 68.394 68.868 -0.180 0.000 0.864 44 T HN -0.664 7.369 8.240 -0.114 0.138 0.400 45 V N 1.108 120.812 119.914 -0.350 0.000 2.720 45 V HA -0.314 3.654 4.120 -0.253 0.000 0.256 45 V C 1.092 177.057 176.094 -0.216 0.000 1.082 45 V CA 3.009 65.100 62.300 -0.347 0.000 1.101 45 V CB -0.210 31.239 31.823 -0.622 0.000 0.693 45 V HN -0.604 7.294 8.190 -0.487 0.000 0.479 46 M N -3.360 116.133 119.600 -0.179 0.000 2.349 46 M HA -0.140 4.299 4.480 -0.069 0.000 0.266 46 M C 2.114 178.375 176.300 -0.065 0.000 1.076 46 M CA 1.705 56.953 55.300 -0.086 0.000 1.126 46 M CB -0.548 32.025 32.600 -0.045 0.000 1.392 46 M HN -0.382 7.740 8.290 -0.216 0.038 0.440 47 R N -2.527 117.929 120.500 -0.075 0.000 2.173 47 R HA 0.032 4.529 4.340 -0.042 -0.182 0.208 47 R C 1.472 177.740 176.300 -0.055 0.000 1.035 47 R CA 1.508 57.575 56.100 -0.055 0.000 1.004 47 R CB 0.870 31.140 30.300 -0.051 0.000 0.917 47 R HN -0.221 7.770 8.270 -0.097 0.221 0.462 48 M N -3.264 116.293 119.600 -0.072 0.000 2.853 48 M HA 0.122 4.572 4.480 -0.049 0.000 0.274 48 M C -0.377 175.888 176.300 -0.058 0.000 1.289 48 M CA 0.885 56.147 55.300 -0.063 0.000 1.031 48 M CB -0.247 32.309 32.600 -0.074 0.000 1.352 48 M HN -0.393 7.840 8.290 -0.094 0.000 0.485 49 L N -3.351 117.842 121.223 -0.049 0.000 2.406 49 L HA 0.207 4.527 4.340 -0.033 0.000 0.228 49 L C 0.648 177.504 176.870 -0.025 0.000 1.081 49 L CA 0.339 55.157 54.840 -0.037 0.000 1.089 49 L CB 2.130 44.163 42.059 -0.043 0.000 2.191 49 L HN -0.504 7.598 8.230 -0.048 0.099 0.520 50 G N -2.239 106.546 108.800 -0.025 0.000 3.989 50 G HA2 -0.157 3.793 3.960 -0.016 0.000 0.183 50 G HA3 -0.157 3.795 3.960 -0.012 0.000 0.183 50 G C -0.902 173.988 174.900 -0.016 0.000 0.892 50 G CA 0.707 45.797 45.100 -0.017 0.000 0.914 50 G HN -0.759 7.512 8.290 -0.032 0.000 0.347 51 Q N 1.211 121.001 119.800 -0.017 0.000 2.584 51 Q HA -0.116 4.218 4.340 -0.010 0.000 0.235 51 Q C -1.006 174.984 176.000 -0.018 0.000 1.079 51 Q CA 0.234 56.029 55.803 -0.014 0.000 0.977 51 Q CB 0.837 29.568 28.738 -0.011 0.000 1.293 51 Q HN -0.312 7.946 8.270 -0.019 0.000 0.553 52 N N -1.640 117.052 118.700 -0.014 0.000 2.636 52 N HA 0.248 4.977 4.740 -0.018 0.000 0.287 52 N C -2.512 172.991 175.510 -0.011 0.000 1.817 52 N CA -1.502 51.539 53.050 -0.014 0.000 0.842 52 N CB 0.764 39.243 38.487 -0.013 0.000 1.353 52 N HN 0.246 8.619 8.380 -0.011 0.000 0.500 53 P HA 0.116 4.532 4.420 -0.006 0.000 0.274 53 P C -0.199 177.098 177.300 -0.005 0.000 1.291 53 P CA -0.626 62.470 63.100 -0.005 0.000 0.815 53 P CB -0.089 31.611 31.700 -0.001 0.000 0.897 54 T N 3.284 117.834 114.554 -0.006 0.000 2.589 54 T HA -0.261 4.085 4.350 -0.007 0.000 0.342 54 T C 0.945 175.643 174.700 -0.003 0.000 1.044 54 T CA -0.825 61.272 62.100 -0.005 0.000 1.020 54 T CB 0.322 69.187 68.868 -0.005 0.000 1.070 54 T HN -0.210 8.026 8.240 -0.006 0.000 0.524 55 K N 0.826 121.225 120.400 -0.002 0.000 1.991 55 K HA -0.321 4.000 4.320 0.002 0.000 0.212 55 K C 2.364 178.964 176.600 0.001 0.000 1.049 55 K CA 3.982 60.269 56.287 0.000 0.000 0.932 55 K CB -0.423 32.077 32.500 -0.001 0.000 0.717 55 K HN 0.436 8.684 8.250 -0.004 0.000 0.441 56 C N -2.430 116.869 119.300 -0.001 0.000 2.411 56 C HA -0.263 4.197 4.460 -0.001 0.000 0.279 56 C C 2.032 177.021 174.990 -0.002 0.000 1.288 56 C CA 3.030 62.047 59.018 -0.001 0.000 1.764 56 C CB -0.815 26.924 27.740 -0.002 0.000 1.974 56 C HN 0.183 8.412 8.230 -0.002 0.000 0.498 57 E N -0.318 119.880 120.200 -0.002 0.000 2.001 57 E HA -0.284 4.063 4.350 -0.005 0.000 0.195 57 E C 2.207 178.806 176.600 -0.002 0.000 1.002 57 E CA 3.464 59.862 56.400 -0.003 0.000 0.819 57 E CB -0.194 29.504 29.700 -0.003 0.000 0.769 57 E HN -0.100 8.136 8.360 -0.002 0.123 0.454 58 L N -1.561 119.664 121.223 0.003 0.000 2.079 58 L HA -0.399 3.945 4.340 0.007 0.000 0.210 58 L C 2.217 179.091 176.870 0.006 0.000 1.081 58 L CA 3.050 57.896 54.840 0.010 0.000 0.752 58 L CB -0.449 41.624 42.059 0.023 0.000 0.896 58 L HN -0.407 7.825 8.230 0.004 0.000 0.433 59 D N -1.621 118.782 120.400 0.005 0.000 2.182 59 D HA -0.289 4.355 4.640 0.006 0.000 0.201 59 D C 1.982 178.281 176.300 -0.001 0.000 0.986 59 D CA 3.410 57.413 54.000 0.004 0.000 0.847 59 D CB -0.153 40.648 40.800 0.003 0.000 0.942 59 D HN -0.101 8.259 8.370 0.005 0.012 0.467 60 A N -1.147 121.671 122.820 -0.004 0.000 1.898 60 A HA -0.240 4.075 4.320 -0.007 0.000 0.216 60 A C 1.737 179.314 177.584 -0.013 0.000 1.181 60 A CA 3.176 55.209 52.037 -0.008 0.000 0.620 60 A CB -0.440 18.555 19.000 -0.009 0.000 0.819 60 A HN -0.615 7.393 8.150 -0.003 0.140 0.442 61 I N -0.960 119.601 120.570 -0.016 0.000 2.141 61 I HA -0.450 3.702 4.170 -0.029 0.000 0.236 61 I C 2.452 178.554 176.117 -0.024 0.000 1.071 61 I CA 3.233 64.517 61.300 -0.026 0.000 1.345 61 I CB 0.113 38.091 38.000 -0.036 0.000 1.066 61 I HN -0.908 7.295 8.210 -0.012 0.000 0.406 62 I N 0.241 120.801 120.570 -0.016 0.000 2.236 62 I HA -0.579 3.582 4.170 -0.015 0.000 0.249 62 I C 1.931 178.045 176.117 -0.005 0.000 1.102 62 I CA 4.115 65.410 61.300 -0.008 0.000 1.365 62 I CB -0.610 37.394 38.000 0.006 0.000 1.051 62 I HN 0.035 8.238 8.210 -0.010 0.000 0.420 63 C N -1.973 117.324 119.300 -0.005 0.000 2.411 63 C HA -0.419 4.040 4.460 -0.000 0.000 0.279 63 C C 0.980 175.967 174.990 -0.006 0.000 1.288 63 C CA 3.273 62.289 59.018 -0.004 0.000 1.764 63 C CB -0.572 27.166 27.740 -0.004 0.000 1.974 63 C HN -0.434 7.774 8.230 -0.006 0.018 0.498 64 E N -2.222 117.970 120.200 -0.012 0.000 2.190 64 E HA -0.114 4.230 4.350 -0.012 0.000 0.191 64 E C 0.719 177.310 176.600 -0.014 0.000 0.978 64 E CA 1.553 57.944 56.400 -0.015 0.000 0.839 64 E CB 0.625 30.312 29.700 -0.022 0.000 0.787 64 E HN -0.295 7.902 8.360 -0.015 0.154 0.473 65 V N -1.774 118.130 119.914 -0.017 0.000 2.223 65 V HA -0.343 3.767 4.120 -0.017 0.000 0.244 65 V C 0.759 176.854 176.094 0.003 0.000 1.045 65 V CA 3.339 65.631 62.300 -0.013 0.000 1.000 65 V CB 0.265 32.075 31.823 -0.023 0.000 0.635 65 V HN -0.457 7.628 8.190 -0.020 0.092 0.445 66 D N -0.757 119.647 120.400 0.006 0.000 2.346 66 D HA -0.186 4.466 4.640 0.020 0.000 0.267 66 D C 0.562 176.869 176.300 0.011 0.000 1.320 66 D CA 1.439 55.447 54.000 0.014 0.000 0.951 66 D CB -0.486 40.322 40.800 0.014 0.000 1.079 66 D HN -0.413 7.958 8.370 0.003 0.000 0.509 67 E N 4.220 124.429 120.200 0.014 0.000 2.152 67 E HA -0.228 4.127 4.350 0.008 0.000 0.192 67 E C 0.604 177.212 176.600 0.012 0.000 0.983 67 E CA 2.309 58.716 56.400 0.012 0.000 0.818 67 E CB 0.044 29.753 29.700 0.015 0.000 0.758 67 E HN 0.040 8.411 8.360 0.019 0.000 0.467 68 D N -2.210 118.199 120.400 0.016 0.000 2.213 68 D HA -0.102 4.546 4.640 0.013 0.000 0.205 68 D C 0.600 176.908 176.300 0.013 0.000 0.961 68 D CA 0.513 54.522 54.000 0.015 0.000 0.853 68 D CB 0.092 40.903 40.800 0.018 0.000 0.967 68 D HN -0.135 8.225 8.370 0.019 0.021 0.496 69 G N 0.549 109.357 108.800 0.013 0.000 2.526 69 G HA2 -0.285 3.680 3.960 0.010 0.000 0.225 69 G HA3 -0.285 3.680 3.960 0.009 0.000 0.225 69 G C -0.646 174.261 174.900 0.013 0.000 1.120 69 G CA 0.004 45.110 45.100 0.011 0.000 0.904 69 G HN 0.057 8.355 8.290 0.014 0.000 0.498 70 S N -0.393 115.316 115.700 0.015 0.000 2.524 70 S HA 0.082 4.561 4.470 0.015 0.000 0.222 70 S C 0.568 175.178 174.600 0.017 0.000 1.040 70 S CA -0.961 57.249 58.200 0.017 0.000 0.915 70 S CB 1.051 64.264 63.200 0.021 0.000 0.831 70 S HN -0.187 8.249 8.310 0.016 -0.116 0.492 71 G N 0.674 109.484 108.800 0.016 0.000 2.143 71 G HA2 -0.235 3.733 3.960 0.014 0.000 0.248 71 G HA3 -0.235 3.734 3.960 0.015 0.000 0.248 71 G C -1.153 173.760 174.900 0.020 0.000 0.991 71 G CA 0.084 45.193 45.100 0.016 0.000 0.689 71 G HN 0.193 8.579 8.290 0.016 -0.087 0.522 72 T N -3.452 111.116 114.554 0.023 0.000 2.876 72 T HA 0.736 5.290 4.350 0.023 -0.190 0.289 72 T C -0.582 174.136 174.700 0.030 0.000 1.014 72 T CA -2.769 59.346 62.100 0.025 0.000 0.986 72 T CB 3.084 71.966 68.868 0.025 0.000 1.021 72 T HN -0.406 8.078 8.240 0.023 -0.231 0.458 73 I N 4.130 124.716 120.570 0.027 0.000 2.315 73 I HA 0.120 4.454 4.170 0.055 -0.131 0.291 73 I C -0.524 175.620 176.117 0.046 0.000 1.006 73 I CA -0.507 60.821 61.300 0.046 0.000 1.265 73 I CB 0.808 38.851 38.000 0.073 0.000 1.387 73 I HN 0.596 8.707 8.210 0.015 0.108 0.475 74 D N 6.917 127.376 120.400 0.099 0.000 2.376 74 D HA 0.089 5.211 4.640 0.150 -0.392 0.268 74 D C 0.968 177.398 176.300 0.216 0.000 1.252 74 D CA -0.484 53.613 54.000 0.162 0.000 1.041 74 D CB 1.602 42.508 40.800 0.177 0.000 1.109 74 D HN 0.236 9.060 8.370 0.100 -0.394 0.552 75 F N 0.054 120.088 119.950 0.140 0.000 1.990 75 F HA -0.338 4.400 4.527 0.352 0.000 0.294 75 F C 1.802 177.768 175.800 0.278 0.000 1.177 75 F CA 4.584 62.734 58.000 0.250 0.000 1.167 75 F CB 0.448 39.567 39.000 0.198 0.000 0.971 75 F HN 0.315 8.946 8.300 0.553 0.000 0.483 76 E N -2.401 118.043 120.200 0.406 0.000 2.204 76 E HA -0.311 4.206 4.350 0.279 0.000 0.194 76 E C 2.066 178.811 176.600 0.240 0.000 0.989 76 E CA 2.870 59.433 56.400 0.272 0.000 0.824 76 E CB -1.003 28.803 29.700 0.176 0.000 0.756 76 E HN 0.338 8.944 8.360 0.410 0.000 0.477 77 E N -0.959 119.375 120.200 0.224 0.000 2.267 77 E HA -0.300 4.124 4.350 0.123 0.000 0.197 77 E C 1.331 178.041 176.600 0.184 0.000 0.998 77 E CA 2.559 59.057 56.400 0.164 0.000 0.830 77 E CB -0.718 29.061 29.700 0.131 0.000 0.751 77 E HN 0.531 9.002 8.360 0.240 0.033 0.491 78 F N -1.097 118.917 119.950 0.106 0.000 2.502 78 F HA -0.222 4.299 4.527 -0.011 0.000 0.298 78 F C 0.377 176.388 175.800 0.353 0.000 1.111 78 F CA 2.386 60.449 58.000 0.105 0.000 1.445 78 F CB 0.276 39.299 39.000 0.038 0.000 1.081 78 F HN -0.647 7.743 8.300 0.406 0.154 0.558 79 L N -2.551 118.901 121.223 0.381 0.000 2.253 79 L HA -0.096 4.528 4.340 0.472 0.000 0.205 79 L C 1.297 178.225 176.870 0.095 0.000 1.078 79 L CA 2.767 57.743 54.840 0.225 0.000 0.805 79 L CB 0.452 42.483 42.059 -0.047 0.000 0.963 79 L HN 0.061 8.299 8.230 0.323 0.187 0.459 80 V N 0.450 120.405 119.914 0.069 0.000 2.667 80 V HA -0.466 3.662 4.120 0.014 0.000 0.252 80 V C 0.804 176.889 176.094 -0.015 0.000 1.065 80 V CA 4.026 66.340 62.300 0.024 0.000 1.083 80 V CB 0.374 32.218 31.823 0.035 0.000 0.692 80 V HN -0.806 7.443 8.190 0.099 0.000 0.468 81 M N -3.667 115.910 119.600 -0.038 0.000 2.149 81 M HA -0.317 4.123 4.480 -0.066 0.000 0.261 81 M C 0.790 177.033 176.300 -0.094 0.000 1.064 81 M CA 3.276 58.520 55.300 -0.093 0.000 1.102 81 M CB -0.302 32.185 32.600 -0.189 0.000 1.369 81 M HN -0.719 7.530 8.290 -0.022 0.028 0.408 82 M N -2.474 117.085 119.600 -0.068 0.000 2.334 82 M HA -0.063 4.377 4.480 -0.067 0.000 0.266 82 M C 1.807 178.085 176.300 -0.035 0.000 1.082 82 M CA 2.375 57.653 55.300 -0.037 0.000 1.141 82 M CB 1.095 33.724 32.600 0.049 0.000 1.380 82 M HN -0.768 7.484 8.290 -0.036 0.016 0.440 83 V N -0.056 119.832 119.914 -0.045 0.000 2.515 83 V HA -0.493 3.553 4.120 -0.124 0.000 0.250 83 V C 1.630 177.643 176.094 -0.136 0.000 1.058 83 V CA 4.420 66.652 62.300 -0.114 0.000 1.064 83 V CB -0.742 30.998 31.823 -0.138 0.000 0.675 83 V HN -0.563 7.519 8.190 -0.021 0.096 0.461 84 R N -1.961 118.483 120.500 -0.093 0.000 2.316 84 R HA -0.221 4.059 4.340 -0.099 0.000 0.202 84 R C 0.865 177.122 176.300 -0.072 0.000 1.029 84 R CA 2.228 58.278 56.100 -0.083 0.000 1.018 84 R CB -0.291 29.974 30.300 -0.058 0.000 0.888 84 R HN -0.234 7.971 8.270 -0.073 0.021 0.471 85 Q N -3.559 116.200 119.800 -0.069 0.000 2.422 85 Q HA 0.098 4.408 4.340 -0.050 0.000 0.255 85 Q C 1.211 177.178 176.000 -0.054 0.000 0.864 85 Q CA 0.142 55.913 55.803 -0.055 0.000 0.968 85 Q CB 1.061 29.771 28.738 -0.047 0.000 1.130 85 Q HN -0.436 7.594 8.270 -0.072 0.197 0.556 86 M N 1.440 121.002 119.600 -0.062 0.000 2.218 86 M HA -0.348 4.111 4.480 -0.035 0.000 0.262 86 M C 1.834 178.092 176.300 -0.069 0.000 1.081 86 M CA 3.661 58.928 55.300 -0.055 0.000 1.100 86 M CB 0.088 32.656 32.600 -0.054 0.000 1.258 86 M HN 0.386 8.535 8.290 -0.069 0.100 0.438 87 K N -3.390 116.941 120.400 -0.115 0.000 2.209 87 K HA -0.240 4.031 4.320 -0.082 0.000 0.204 87 K C 0.732 177.281 176.600 -0.086 0.000 1.048 87 K CA 1.773 57.990 56.287 -0.117 0.000 0.940 87 K CB -0.330 32.045 32.500 -0.208 0.000 0.729 87 K HN -0.111 8.046 8.250 -0.155 0.000 0.451 88 E N 0.251 120.400 120.200 -0.086 0.000 2.562 88 E HA -0.299 4.014 4.350 -0.061 0.000 0.241 88 E C -1.256 175.319 176.600 -0.043 0.000 1.136 88 E CA 1.309 57.672 56.400 -0.061 0.000 0.952 88 E CB -0.671 28.994 29.700 -0.058 0.000 0.975 88 E HN -0.200 8.074 8.360 -0.100 0.026 0.494 89 D N 5.300 125.680 120.400 -0.035 0.000 2.484 89 D HA 0.099 4.726 4.640 -0.022 0.000 0.223 89 D C -1.459 174.829 176.300 -0.019 0.000 1.350 89 D CA 0.524 54.509 54.000 -0.024 0.000 0.940 89 D CB 0.518 41.304 40.800 -0.022 0.000 1.525 89 D HN -0.401 7.947 8.370 -0.037 0.000 0.504 90 A N 0.000 122.810 122.820 -0.016 0.000 2.254 90 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 90 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 90 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 90 A HN 0.000 8.140 8.150 -0.017 0.000 0.486