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 1q7x_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSPPKPGDI FEVELAKNDN SLGISVTVLF DKGGVNTSVR HGGIYVKAVI DATA SEQUENCE PQGAAESDGR IHKGDRVLAV NGVSLEGATH KQAVETLRNT GQVVHLLLEK DATA SEQUENCE GQSPTSKE 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.655 116.357 115.700 0.005 0.000 2.661 2 S HA 0.541 5.014 4.470 0.005 0.000 0.268 2 S C -1.435 173.169 174.600 0.007 0.000 1.162 2 S CA -0.578 57.626 58.200 0.006 0.000 0.817 2 S CB 2.134 65.339 63.200 0.009 0.000 1.141 2 S HN 0.449 8.762 8.310 0.005 0.000 0.477 3 S N 1.171 116.876 115.700 0.009 0.000 2.546 3 S HA 0.391 4.865 4.470 0.008 0.000 0.274 3 S C -2.672 171.937 174.600 0.015 0.000 1.121 3 S CA -1.374 56.831 58.200 0.009 0.000 0.887 3 S CB 1.073 64.276 63.200 0.004 0.000 1.094 3 S HN 0.032 8.348 8.310 0.010 0.000 0.474 4 P HA 0.269 4.713 4.420 0.039 0.000 0.269 4 P C -2.278 175.034 177.300 0.020 0.000 1.252 4 P CA -0.996 62.119 63.100 0.024 0.000 0.780 4 P CB -0.453 31.256 31.700 0.015 0.000 0.829 5 P HA 0.083 4.511 4.420 0.013 0.000 0.280 5 P C -0.698 176.610 177.300 0.013 0.000 1.300 5 P CA -0.643 62.482 63.100 0.042 0.000 0.785 5 P CB 0.492 32.241 31.700 0.081 0.000 0.874 6 K N 5.534 125.889 120.400 -0.075 0.000 2.107 6 K HA 0.171 4.289 4.320 -0.336 0.000 0.251 6 K C -1.106 175.328 176.600 -0.277 0.000 1.012 6 K CA -2.071 54.085 56.287 -0.218 0.000 0.920 6 K CB -0.655 31.750 32.500 -0.158 0.000 1.033 6 K HN -0.011 8.208 8.250 -0.052 0.000 0.478 7 P HA -0.075 4.161 4.420 -0.307 0.000 0.271 7 P C 0.088 177.304 177.300 -0.141 0.000 1.244 7 P CA -0.120 62.757 63.100 -0.372 0.000 0.793 7 P CB 0.341 31.815 31.700 -0.377 0.000 0.984 8 G N -2.456 106.261 108.800 -0.139 0.000 2.135 8 G HA2 -0.302 3.622 3.960 -0.060 0.000 0.183 8 G HA3 -0.302 3.642 3.960 -0.027 0.000 0.183 8 G C -1.972 172.877 174.900 -0.085 0.000 1.004 8 G CA -0.022 45.031 45.100 -0.077 0.000 0.677 8 G HN 0.379 8.509 8.290 -0.267 0.000 0.512 9 D N -3.325 117.009 120.400 -0.110 0.000 5.010 9 D HA -0.107 4.484 4.640 -0.082 0.000 0.373 9 D C -1.850 174.414 176.300 -0.061 0.000 1.786 9 D CA -0.423 53.532 54.000 -0.075 0.000 1.023 9 D CB 0.728 41.502 40.800 -0.045 0.000 1.505 9 D HN -0.425 7.859 8.370 -0.143 0.000 0.663 10 I N 3.413 123.959 120.570 -0.038 0.000 2.389 10 I HA 0.298 4.640 4.170 -0.064 -0.210 0.295 10 I C -1.214 174.942 176.117 0.065 0.000 1.117 10 I CA -0.589 60.693 61.300 -0.031 0.000 1.317 10 I CB -1.553 36.412 38.000 -0.057 0.000 1.431 10 I HN 0.045 8.232 8.210 -0.039 0.000 0.521 11 F N 9.633 129.512 119.950 -0.117 0.000 2.508 11 F HA 0.439 4.924 4.527 -0.071 0.000 0.325 11 F C -2.616 173.138 175.800 -0.077 0.000 1.090 11 F CA -2.973 54.972 58.000 -0.092 0.000 0.945 11 F CB 4.097 43.035 39.000 -0.104 0.000 1.156 11 F HN 0.361 8.599 8.300 0.058 0.097 0.463 12 E N 6.937 126.780 120.200 -0.596 0.000 2.221 12 E HA 0.948 5.070 4.350 -0.577 -0.118 0.268 12 E C -1.744 174.272 176.600 -0.973 0.000 0.933 12 E CA -3.015 53.005 56.400 -0.633 0.000 0.809 12 E CB 3.935 33.499 29.700 -0.228 0.000 1.190 12 E HN 0.082 8.364 8.360 -0.131 0.000 0.406 13 V N -1.639 117.885 119.914 -0.649 0.000 2.380 13 V HA 0.349 4.206 4.120 -0.439 0.000 0.286 13 V C -2.043 173.829 176.094 -0.369 0.000 1.015 13 V CA -1.394 60.614 62.300 -0.487 0.000 0.834 13 V CB 1.549 33.124 31.823 -0.412 0.000 1.009 13 V HN 0.845 8.697 8.190 -0.474 0.054 0.428 14 E N 6.990 126.987 120.200 -0.338 0.000 2.176 14 E HA 1.022 5.022 4.350 -1.096 -0.308 0.267 14 E C -1.943 174.428 176.600 -0.381 0.000 0.893 14 E CA -2.420 53.599 56.400 -0.635 0.000 0.761 14 E CB 2.721 32.182 29.700 -0.399 0.000 1.133 14 E HN 0.024 8.259 8.360 -0.209 0.000 0.409 15 L N 3.352 124.326 121.223 -0.416 0.000 2.434 15 L HA 0.370 4.660 4.340 -0.085 0.000 0.260 15 L C -2.459 174.378 176.870 -0.056 0.000 0.983 15 L CA -0.927 53.824 54.840 -0.148 0.000 0.820 15 L CB 4.850 46.851 42.059 -0.095 0.000 1.361 15 L HN 0.809 8.639 8.230 -0.667 0.000 0.410 16 A N 1.184 124.014 122.820 0.016 0.000 2.271 16 A HA 0.175 4.546 4.320 0.086 0.000 0.317 16 A C -1.473 176.126 177.584 0.024 0.000 1.245 16 A CA -1.530 50.539 52.037 0.053 0.000 0.857 16 A CB 1.140 20.178 19.000 0.064 0.000 1.175 16 A HN 0.280 8.435 8.150 0.008 0.000 0.512 17 K N 4.775 125.189 120.400 0.023 0.000 2.178 17 K HA -0.379 3.973 4.320 0.006 -0.029 0.256 17 K C -1.379 175.228 176.600 0.012 0.000 1.258 17 K CA 1.466 57.760 56.287 0.013 0.000 1.273 17 K CB -1.507 31.001 32.500 0.013 0.000 0.834 17 K HN -0.249 7.941 8.250 0.034 0.081 0.447 18 N N 4.450 123.155 118.700 0.008 0.000 2.765 18 N HA 0.050 4.795 4.740 0.008 0.000 0.256 18 N C -0.269 175.244 175.510 0.005 0.000 0.985 18 N CA 0.949 54.004 53.050 0.008 0.000 0.980 18 N CB 1.554 40.047 38.487 0.010 0.000 1.701 18 N HN 0.075 8.458 8.380 0.005 0.000 0.683 19 D N -1.689 118.713 120.400 0.004 0.000 2.504 19 D HA 0.182 4.824 4.640 0.003 0.000 0.276 19 D C -1.007 175.294 176.300 0.001 0.000 1.073 19 D CA 1.192 55.194 54.000 0.003 0.000 0.905 19 D CB 2.620 43.422 40.800 0.003 0.000 1.350 19 D HN 0.341 8.713 8.370 0.003 0.000 0.496 20 N N -1.925 116.774 118.700 -0.001 0.000 2.935 20 N HA 0.103 4.841 4.740 -0.003 0.000 0.248 20 N C -2.039 173.464 175.510 -0.011 0.000 1.276 20 N CA 0.737 53.785 53.050 -0.004 0.000 0.906 20 N CB 3.231 41.716 38.487 -0.002 0.000 1.564 20 N HN -0.415 7.964 8.380 -0.001 0.000 0.500 21 S N -0.662 115.028 115.700 -0.016 0.000 2.690 21 S HA 0.158 4.603 4.470 -0.043 0.000 0.227 21 S C -2.053 172.527 174.600 -0.033 0.000 0.750 21 S CA 0.579 58.760 58.200 -0.031 0.000 1.015 21 S CB 0.064 63.249 63.200 -0.026 0.000 1.556 21 S HN 0.359 8.662 8.310 -0.012 0.000 0.487 22 L N -5.121 116.089 121.223 -0.023 0.000 3.185 22 L HA 0.157 4.483 4.340 -0.024 0.000 0.277 22 L C -1.863 175.003 176.870 -0.007 0.000 0.948 22 L CA 0.768 55.598 54.840 -0.018 0.000 1.048 22 L CB 0.716 42.767 42.059 -0.014 0.000 1.576 22 L HN -0.519 7.701 8.230 -0.017 0.000 0.387 23 G N -2.347 106.451 108.800 -0.002 0.000 2.828 23 G HA2 0.021 3.983 3.960 0.003 0.000 0.226 23 G HA3 0.021 4.036 3.960 0.003 -0.053 0.226 23 G C -1.463 173.441 174.900 0.007 0.000 1.090 23 G CA -0.276 44.826 45.100 0.003 0.000 1.035 23 G HN 0.169 8.457 8.290 -0.004 0.000 0.578 24 I N -5.069 115.506 120.570 0.008 0.000 2.740 24 I HA 1.069 5.388 4.170 0.015 -0.140 0.303 24 I C -2.049 174.079 176.117 0.018 0.000 1.044 24 I CA -2.766 58.542 61.300 0.014 0.000 1.064 24 I CB 3.588 41.596 38.000 0.013 0.000 1.249 24 I HN -0.823 7.389 8.210 0.004 0.000 0.433 25 S N 3.508 119.223 115.700 0.025 0.000 2.410 25 S HA 0.275 4.761 4.470 0.027 0.000 0.304 25 S C -1.617 173.010 174.600 0.046 0.000 1.095 25 S CA -1.333 56.886 58.200 0.032 0.000 1.089 25 S CB 0.662 63.880 63.200 0.031 0.000 0.968 25 S HN -0.113 8.213 8.310 0.026 0.000 0.480 26 V N 6.586 126.530 119.914 0.049 0.000 2.837 26 V HA 0.077 4.246 4.120 0.081 0.000 0.310 26 V C -0.423 175.725 176.094 0.090 0.000 1.059 26 V CA -0.951 61.392 62.300 0.071 0.000 1.004 26 V CB 2.134 33.993 31.823 0.060 0.000 1.045 26 V HN 0.395 8.609 8.190 0.040 0.000 0.465 27 T N 1.037 115.675 114.554 0.140 0.000 6.412 27 T HA -0.466 4.110 4.350 0.205 -0.103 0.279 27 T C 0.309 175.076 174.700 0.111 0.000 2.177 27 T CA 2.543 64.727 62.100 0.141 0.000 3.599 27 T CB -1.399 67.522 68.868 0.090 0.000 1.259 27 T HN 0.717 9.061 8.240 0.173 0.000 1.146 28 V N -4.071 115.910 119.914 0.110 0.000 2.407 28 V HA -0.169 3.989 4.120 0.063 0.000 0.245 28 V C 0.274 176.430 176.094 0.103 0.000 1.041 28 V CA 3.076 65.428 62.300 0.086 0.000 1.040 28 V CB 0.204 32.071 31.823 0.073 0.000 0.671 28 V HN -0.340 7.832 8.190 0.117 0.089 0.455 29 L N -3.459 117.863 121.223 0.164 0.000 2.701 29 L HA 0.074 4.490 4.340 0.126 0.000 0.238 29 L C -0.187 176.846 176.870 0.272 0.000 1.106 29 L CA 0.421 55.375 54.840 0.191 0.000 0.898 29 L CB 0.914 43.108 42.059 0.225 0.000 1.188 29 L HN -0.485 7.862 8.230 0.195 0.000 0.508 30 F N -1.795 118.199 119.950 0.074 0.000 2.740 30 F HA 0.080 4.610 4.527 0.005 0.000 0.357 30 F C -0.479 175.343 175.800 0.036 0.000 1.141 30 F CA -1.507 56.525 58.000 0.054 0.000 1.044 30 F CB 3.286 42.363 39.000 0.129 0.000 1.430 30 F HN -0.905 7.543 8.300 0.324 0.046 0.518 31 D N -0.507 119.818 120.400 -0.125 0.000 2.333 31 D HA -0.026 4.588 4.640 -0.043 0.000 0.208 31 D C -1.261 175.121 176.300 0.137 0.000 0.984 31 D CA 1.871 55.847 54.000 -0.040 0.000 0.873 31 D CB 0.925 41.625 40.800 -0.166 0.000 0.935 31 D HN 0.374 8.300 8.370 -0.740 0.000 0.521 32 K N -5.623 114.975 120.400 0.330 0.000 3.541 32 K HA 0.146 4.563 4.320 0.162 0.000 0.139 32 K C -0.045 176.694 176.600 0.231 0.000 1.045 32 K CA -0.378 56.046 56.287 0.229 0.000 0.839 32 K CB -0.984 31.611 32.500 0.159 0.000 0.764 32 K HN -0.771 7.820 8.250 0.636 0.041 0.401 33 G N 0.671 109.623 108.800 0.253 0.000 2.774 33 G HA2 -0.478 3.746 3.960 0.006 0.000 0.342 33 G HA3 -0.478 3.504 3.960 0.036 0.000 0.342 33 G C 0.558 175.407 174.900 -0.086 0.000 1.185 33 G CA 1.049 46.177 45.100 0.047 0.000 0.956 33 G HN -0.274 8.234 8.290 0.364 0.000 0.561 34 G N 1.569 110.354 108.800 -0.025 0.000 2.690 34 G HA2 0.081 3.995 3.960 -0.076 0.000 0.239 34 G HA3 0.081 4.041 3.960 0.000 0.000 0.239 34 G C -1.100 173.830 174.900 0.050 0.000 1.233 34 G CA -0.055 45.032 45.100 -0.023 0.000 0.847 34 G HN -0.195 8.097 8.290 0.002 0.000 0.588 35 V N -2.147 117.802 119.914 0.058 0.000 3.704 35 V HA 0.012 4.204 4.120 0.119 0.000 0.323 35 V C -2.260 173.890 176.094 0.094 0.000 2.022 35 V CA -0.108 62.266 62.300 0.122 0.000 0.953 35 V CB 1.136 33.117 31.823 0.263 0.000 0.919 35 V HN -0.170 8.036 8.190 0.027 0.000 0.462 36 N N -3.202 115.569 118.700 0.119 0.000 2.301 36 N HA 0.191 5.047 4.740 0.074 -0.071 0.247 36 N C 1.020 176.602 175.510 0.120 0.000 1.347 36 N CA -0.839 52.264 53.050 0.088 0.000 0.844 36 N CB -0.514 38.007 38.487 0.056 0.000 1.332 36 N HN 0.044 8.524 8.380 0.165 0.000 0.494 37 T N 3.143 117.816 114.554 0.200 0.000 2.850 37 T HA -0.381 4.191 4.350 0.370 0.000 0.232 37 T C 0.026 174.821 174.700 0.158 0.000 1.186 37 T CA 3.570 65.842 62.100 0.287 0.000 1.104 37 T CB -0.076 69.011 68.868 0.366 0.000 0.792 37 T HN 0.282 8.571 8.240 0.211 0.078 0.505 38 S N -1.437 114.336 115.700 0.123 0.000 3.202 38 S HA 0.073 4.571 4.470 0.056 0.006 0.132 38 S C -2.351 172.288 174.600 0.065 0.000 0.854 38 S CA 0.289 58.535 58.200 0.077 0.000 0.832 38 S CB 0.355 63.596 63.200 0.068 0.000 1.430 38 S HN -0.127 8.244 8.310 0.135 0.019 0.643 39 V N -0.993 118.947 119.914 0.044 0.000 3.156 39 V HA 0.211 4.331 4.120 0.001 0.000 0.306 39 V C -2.027 174.011 176.094 -0.094 0.000 1.468 39 V CA -2.474 59.830 62.300 0.006 0.000 1.047 39 V CB 1.964 33.835 31.823 0.081 0.000 1.078 39 V HN -0.436 7.781 8.190 0.044 0.000 0.468 40 R N 1.763 122.086 120.500 -0.296 0.000 2.609 40 R HA 0.085 4.291 4.340 -0.224 0.000 0.326 40 R C -1.386 174.508 176.300 -0.676 0.000 1.090 40 R CA 0.472 56.311 56.100 -0.435 0.000 1.072 40 R CB -0.808 29.233 30.300 -0.431 0.000 1.330 40 R HN 0.350 8.416 8.270 -0.341 0.000 0.572 41 H N -4.126 114.950 119.070 0.011 0.000 3.329 41 H HA 0.174 4.730 4.556 -0.000 0.000 0.234 41 H C -0.810 174.518 175.328 -0.000 0.000 0.957 41 H CA -0.635 55.413 56.048 0.001 0.000 1.066 41 H CB 2.120 31.877 29.762 -0.009 0.000 1.435 41 H HN -0.056 8.066 8.280 -0.128 0.081 0.513 42 G N -3.284 105.579 108.800 0.105 0.000 1.884 42 G HA2 -0.124 4.039 3.960 0.056 0.000 0.053 42 G HA3 -0.124 4.028 3.960 0.053 -0.160 0.053 42 G C -1.767 173.171 174.900 0.064 0.000 0.780 42 G CA -0.175 44.965 45.100 0.066 0.000 1.118 42 G HN -0.519 7.827 8.290 0.094 0.000 0.344 43 G N 0.007 108.817 108.800 0.015 0.000 2.743 43 G HA2 -0.229 3.657 3.960 -0.036 0.000 0.192 43 G HA3 -0.229 3.793 3.960 0.104 0.000 0.192 43 G C -1.519 173.286 174.900 -0.158 0.000 1.077 43 G CA -0.392 44.705 45.100 -0.005 0.000 0.956 43 G HN -0.412 7.874 8.290 -0.007 0.000 0.556 44 I N -0.324 120.107 120.570 -0.232 0.000 2.533 44 I HA -0.175 4.080 4.170 -0.313 -0.272 0.284 44 I C -1.222 174.632 176.117 -0.439 0.000 1.109 44 I CA -0.682 60.444 61.300 -0.290 0.000 1.412 44 I CB 0.760 38.656 38.000 -0.175 0.000 1.396 44 I HN -0.532 7.658 8.210 -0.183 -0.089 0.543 45 Y N 7.275 127.255 120.300 -0.533 0.000 2.350 45 Y HA 0.248 4.800 4.550 -0.146 -0.090 0.338 45 Y C -1.602 174.278 175.900 -0.034 0.000 0.961 45 Y CA -0.355 57.582 58.100 -0.272 0.000 1.100 45 Y CB 2.618 40.915 38.460 -0.273 0.000 1.179 45 Y HN -0.177 7.698 8.280 -0.468 0.123 0.454 46 V N 2.272 122.266 119.914 0.133 0.000 3.096 46 V HA 0.120 4.332 4.120 0.153 0.000 0.310 46 V C -2.180 173.973 176.094 0.100 0.000 1.438 46 V CA -2.551 59.818 62.300 0.116 0.000 1.042 46 V CB 3.575 35.429 31.823 0.051 0.000 1.069 46 V HN 0.147 8.564 8.190 0.080 -0.179 0.470 47 K N -2.697 117.746 120.400 0.072 0.000 2.356 47 K HA 0.072 4.427 4.320 0.058 0.000 0.195 47 K C 0.513 177.133 176.600 0.034 0.000 1.037 47 K CA 0.493 56.812 56.287 0.053 0.000 1.014 47 K CB 1.210 33.736 32.500 0.044 0.000 0.815 47 K HN -0.019 8.272 8.250 0.067 0.000 0.507 48 A N -2.815 120.026 122.820 0.035 0.000 5.625 48 A HA -0.338 3.999 4.320 0.029 0.000 0.245 48 A C -2.094 175.504 177.584 0.023 0.000 2.306 48 A CA 0.990 53.045 52.037 0.029 0.000 0.708 48 A CB -1.171 17.847 19.000 0.029 0.000 0.971 48 A HN -0.597 7.530 8.150 0.041 0.047 0.335 49 V N -2.386 117.541 119.914 0.023 0.000 2.614 49 V HA -0.024 4.225 4.120 0.017 -0.119 0.291 49 V C 0.628 176.728 176.094 0.012 0.000 1.049 49 V CA -0.122 62.189 62.300 0.018 0.000 1.038 49 V CB 0.058 31.896 31.823 0.025 0.000 0.980 49 V HN -0.002 8.205 8.190 0.028 0.000 0.481 50 I N 5.937 126.513 120.570 0.010 0.000 3.279 50 I HA -0.200 3.975 4.170 0.008 0.000 0.294 50 I C -0.407 175.713 176.117 0.005 0.000 1.263 50 I CA 0.892 62.197 61.300 0.008 0.000 1.389 50 I CB -0.076 37.928 38.000 0.007 0.000 1.329 50 I HN 0.868 8.963 8.210 0.011 0.121 0.594 51 P HA -0.013 4.407 4.420 -0.001 0.000 0.224 51 P C -0.670 176.630 177.300 0.000 0.000 1.157 51 P CA 1.328 64.428 63.100 0.001 0.000 0.799 51 P CB 0.139 31.839 31.700 0.001 0.000 0.809 52 Q N -3.045 116.756 119.800 0.002 0.000 2.228 52 Q HA 0.038 4.379 4.340 0.001 0.000 0.211 52 Q C 0.311 176.312 176.000 0.002 0.000 0.890 52 Q CA -0.939 54.865 55.803 0.002 0.000 0.953 52 Q CB -1.222 27.517 28.738 0.002 0.000 1.053 52 Q HN -0.231 8.012 8.270 0.003 0.029 0.471 53 G N -0.648 108.154 108.800 0.003 0.000 3.298 53 G HA2 -0.530 3.433 3.960 0.006 0.000 0.260 53 G HA3 -0.530 3.432 3.960 0.004 0.000 0.260 53 G C -0.981 173.923 174.900 0.006 0.000 1.681 53 G CA -0.056 45.047 45.100 0.005 0.000 1.094 53 G HN -0.713 7.480 8.290 0.003 0.099 0.575 54 A N 2.448 125.270 122.820 0.004 0.000 5.195 54 A HA -0.526 3.794 4.320 0.000 0.000 0.339 54 A C 1.137 178.722 177.584 0.002 0.000 1.740 54 A CA 2.459 54.497 52.037 0.002 0.000 0.704 54 A CB -1.839 17.163 19.000 0.002 0.000 1.441 54 A HN -0.179 7.973 8.150 0.003 0.000 0.397 55 A N 0.258 123.078 122.820 0.001 0.000 1.986 55 A HA -0.369 4.005 4.320 -0.012 -0.061 0.220 55 A C 1.985 179.579 177.584 0.016 0.000 1.171 55 A CA 2.798 54.835 52.037 -0.000 0.000 0.640 55 A CB -0.746 18.254 19.000 -0.000 0.000 0.811 55 A HN 0.218 8.413 8.150 0.002 -0.044 0.451 56 E N -2.418 117.795 120.200 0.021 0.000 2.160 56 E HA -0.327 4.053 4.350 0.050 0.000 0.195 56 E C 2.339 178.959 176.600 0.034 0.000 0.991 56 E CA 2.989 59.408 56.400 0.032 0.000 0.810 56 E CB -0.214 29.497 29.700 0.018 0.000 0.742 56 E HN 0.352 8.639 8.360 0.014 0.081 0.466 57 S N -2.009 113.702 115.700 0.020 0.000 2.377 57 S HA -0.196 4.286 4.470 0.020 0.000 0.223 57 S C 1.854 176.463 174.600 0.015 0.000 1.030 57 S CA 2.631 60.841 58.200 0.016 0.000 0.970 57 S CB 0.172 63.375 63.200 0.006 0.000 0.830 57 S HN 0.052 8.170 8.310 0.013 0.201 0.473 58 D N -0.570 119.830 120.400 0.000 0.000 2.265 58 D HA -0.230 4.381 4.640 -0.048 0.000 0.208 58 D C 0.525 176.828 176.300 0.005 0.000 0.977 58 D CA 1.135 55.118 54.000 -0.029 0.000 0.871 58 D CB 0.449 41.216 40.800 -0.054 0.000 0.925 58 D HN -0.177 7.981 8.370 0.000 0.212 0.485 59 G N -2.562 106.281 108.800 0.070 0.000 2.326 59 G HA2 -0.452 3.734 3.960 0.189 0.000 0.286 59 G HA3 -0.452 3.677 3.960 0.283 0.000 0.286 59 G C -1.488 173.563 174.900 0.252 0.000 1.096 59 G CA 0.378 45.603 45.100 0.207 0.000 1.003 59 G HN 0.185 8.318 8.290 0.051 0.187 0.503 60 R N -0.838 119.743 120.500 0.135 0.000 3.220 60 R HA 0.239 4.598 4.340 0.032 0.000 0.324 60 R C -2.241 174.144 176.300 0.142 0.000 1.283 60 R CA -1.454 54.692 56.100 0.077 0.000 1.387 60 R CB 0.583 30.868 30.300 -0.025 0.000 1.413 60 R HN -0.492 7.739 8.270 0.097 0.097 0.610 61 I N -2.111 118.620 120.570 0.268 0.000 2.440 61 I HA 0.065 4.304 4.170 0.114 0.000 0.294 61 I C -0.860 175.449 176.117 0.320 0.000 0.995 61 I CA -2.083 59.339 61.300 0.204 0.000 1.306 61 I CB 1.201 39.286 38.000 0.142 0.000 1.407 61 I HN -0.496 7.918 8.210 0.430 0.054 0.501 62 H N 0.740 119.826 119.070 0.028 0.000 6.285 62 H HA 0.027 4.581 4.556 -0.002 0.000 0.889 62 H C -1.472 173.841 175.328 -0.025 0.000 1.982 62 H CA 0.035 56.081 56.048 -0.003 0.000 1.399 62 H CB 1.969 31.725 29.762 -0.010 0.000 4.693 62 H HN 0.234 8.550 8.280 0.059 0.000 0.689 63 K N 4.764 125.176 120.400 0.019 0.000 2.284 63 K HA 0.000 4.322 4.320 0.044 0.025 0.287 63 K C -0.595 176.046 176.600 0.068 0.000 1.081 63 K CA -0.562 55.749 56.287 0.040 0.000 0.910 63 K CB -0.011 32.508 32.500 0.032 0.000 1.088 63 K HN -0.039 8.174 8.250 -0.062 0.000 0.478 64 G N 4.898 113.725 108.800 0.044 0.000 3.429 64 G HA2 -0.397 3.605 3.960 0.151 0.000 0.605 64 G HA3 -0.397 3.783 3.960 0.367 0.000 0.605 64 G C -1.767 172.857 174.900 -0.460 0.000 0.973 64 G CA -0.090 45.051 45.100 0.068 0.000 0.774 64 G HN -0.018 8.320 8.290 0.018 -0.037 0.422 65 D N 2.682 122.210 120.400 -1.453 0.000 3.010 65 D HA 0.033 4.146 4.640 -0.878 0.000 0.353 65 D C -2.125 173.521 176.300 -1.089 0.000 1.415 65 D CA 0.113 53.469 54.000 -1.074 0.000 0.864 65 D CB 3.731 44.293 40.800 -0.396 0.000 1.445 65 D HN -0.142 7.046 8.370 -1.809 0.097 0.516 66 R N -0.805 119.424 120.500 -0.451 0.000 2.468 66 R HA 0.338 4.479 4.340 -0.252 0.048 0.302 66 R C -0.756 175.459 176.300 -0.142 0.000 1.041 66 R CA -1.358 54.609 56.100 -0.221 0.000 0.899 66 R CB 1.316 31.600 30.300 -0.026 0.000 1.167 66 R HN -0.147 7.924 8.270 -0.332 0.000 0.483 67 V N 1.638 121.473 119.914 -0.132 0.000 2.649 67 V HA 0.080 4.221 4.120 -0.121 -0.093 0.292 67 V C -0.281 175.793 176.094 -0.033 0.000 1.055 67 V CA -0.121 62.120 62.300 -0.099 0.000 1.023 67 V CB 0.479 32.240 31.823 -0.104 0.000 0.992 67 V HN 0.343 8.551 8.190 -0.157 -0.112 0.480 68 L N 2.153 123.346 121.223 -0.050 0.000 2.102 68 L HA 0.304 4.824 4.340 0.107 -0.116 0.202 68 L C -0.316 176.560 176.870 0.009 0.000 1.076 68 L CA 1.290 56.130 54.840 0.000 0.000 0.761 68 L CB 0.556 42.563 42.059 -0.088 0.000 0.921 68 L HN -0.110 8.066 8.230 -0.091 0.000 0.444 69 A N -4.345 118.458 122.820 -0.029 0.000 2.435 69 A HA 0.517 5.004 4.320 -0.003 -0.169 0.304 69 A C -2.449 175.110 177.584 -0.041 0.000 1.064 69 A CA -1.259 50.765 52.037 -0.021 0.000 0.727 69 A CB 3.647 22.636 19.000 -0.018 0.000 1.284 69 A HN -0.058 7.947 8.150 -0.059 0.110 0.415 70 V N 1.432 121.329 119.914 -0.027 0.000 2.680 70 V HA 0.326 4.410 4.120 -0.059 0.000 0.309 70 V C -0.669 175.414 176.094 -0.018 0.000 1.052 70 V CA -2.454 59.825 62.300 -0.036 0.000 0.908 70 V CB 4.136 35.942 31.823 -0.030 0.000 1.001 70 V HN 0.996 9.072 8.190 -0.012 0.106 0.431 71 N N 6.244 124.931 118.700 -0.021 0.000 2.650 71 N HA -0.328 4.440 4.740 0.009 -0.022 0.249 71 N C -0.774 174.754 175.510 0.030 0.000 1.155 71 N CA 1.633 54.687 53.050 0.007 0.000 0.747 71 N CB -0.466 38.025 38.487 0.007 0.000 1.132 71 N HN 0.897 9.251 8.380 -0.043 0.000 0.564 72 G N -6.005 102.805 108.800 0.018 0.000 2.254 72 G HA2 -0.335 3.635 3.960 0.017 0.000 0.225 72 G HA3 -0.335 3.637 3.960 0.021 0.000 0.225 72 G C -0.550 174.351 174.900 0.003 0.000 1.003 72 G CA -0.258 44.852 45.100 0.016 0.000 0.622 72 G HN -0.540 7.666 8.290 -0.003 0.082 0.507 73 V N 3.348 123.264 119.914 0.004 0.000 2.607 73 V HA 0.155 4.278 4.120 0.006 0.000 0.289 73 V C -0.596 175.502 176.094 0.007 0.000 1.053 73 V CA -1.924 60.380 62.300 0.007 0.000 0.996 73 V CB 1.283 33.114 31.823 0.013 0.000 0.995 73 V HN 0.231 8.254 8.190 0.005 0.170 0.476 74 S N 5.486 121.194 115.700 0.013 0.000 2.455 74 S HA 0.092 4.683 4.470 0.015 -0.112 0.278 74 S C 0.075 174.691 174.600 0.026 0.000 1.216 74 S CA -0.359 57.853 58.200 0.020 0.000 1.055 74 S CB -0.157 63.060 63.200 0.028 0.000 0.939 74 S HN 0.242 8.561 8.310 0.014 0.000 0.494 75 L N 1.212 122.450 121.223 0.025 0.000 2.449 75 L HA 0.509 4.870 4.340 0.035 0.000 0.255 75 L C -1.276 175.618 176.870 0.040 0.000 1.167 75 L CA -1.089 53.770 54.840 0.031 0.000 1.090 75 L CB -1.183 40.889 42.059 0.021 0.000 1.385 75 L HN -0.098 8.143 8.230 0.019 0.000 0.411 76 E N 0.991 121.214 120.200 0.039 0.000 2.304 76 E HA 0.034 4.540 4.350 0.041 -0.131 0.212 76 E C 0.131 176.748 176.600 0.029 0.000 1.185 76 E CA -0.369 56.050 56.400 0.032 0.000 1.326 76 E CB -0.986 28.724 29.700 0.017 0.000 1.283 76 E HN -0.436 7.903 8.360 0.035 0.042 0.440 77 G N -1.551 107.276 108.800 0.045 0.000 2.154 77 G HA2 -0.221 3.900 3.960 0.072 0.000 0.186 77 G HA3 -0.221 3.764 3.960 0.041 0.000 0.186 77 G C -0.925 174.008 174.900 0.056 0.000 1.000 77 G CA 0.071 45.203 45.100 0.053 0.000 0.664 77 G HN -0.245 7.953 8.290 0.049 0.121 0.513 78 A N -0.047 122.808 122.820 0.057 0.000 1.855 78 A HA -0.063 4.293 4.320 0.059 0.000 0.213 78 A C 0.889 178.541 177.584 0.115 0.000 1.195 78 A CA 1.529 53.609 52.037 0.071 0.000 0.610 78 A CB -0.039 18.997 19.000 0.060 0.000 0.837 78 A HN 0.225 8.440 8.150 0.051 -0.034 0.444 79 T N -1.232 113.380 114.554 0.095 0.000 2.480 79 T HA -0.546 3.939 4.350 0.069 -0.093 0.106 79 T C 1.411 176.191 174.700 0.133 0.000 1.782 79 T CA 2.766 64.925 62.100 0.099 0.000 0.802 79 T CB -1.728 67.204 68.868 0.107 0.000 0.843 79 T HN 0.052 8.336 8.240 0.073 0.000 0.407 80 H N 3.825 122.916 119.070 0.036 0.000 1.455 80 H HA -0.427 4.147 4.556 0.030 0.000 0.091 80 H C -0.122 175.219 175.328 0.023 0.000 1.257 80 H CA 2.853 58.918 56.048 0.028 0.000 1.900 80 H CB -0.326 29.450 29.762 0.024 0.000 2.256 80 H HN 0.356 8.749 8.280 0.189 0.000 0.960 81 K N -2.048 118.313 120.400 -0.064 0.000 2.020 81 K HA -0.126 4.014 4.320 -0.300 0.000 0.206 81 K C 1.975 178.565 176.600 -0.016 0.000 1.038 81 K CA 2.116 58.338 56.287 -0.108 0.000 0.947 81 K CB 0.264 32.818 32.500 0.089 0.000 0.744 81 K HN -0.081 8.428 8.250 0.413 -0.011 0.442 82 Q N -1.516 118.312 119.800 0.046 0.000 1.994 82 Q HA -0.220 4.131 4.340 0.019 0.000 0.198 82 Q C 1.997 178.010 176.000 0.022 0.000 0.976 82 Q CA 3.005 58.826 55.803 0.031 0.000 0.828 82 Q CB -0.132 28.631 28.738 0.042 0.000 0.894 82 Q HN 0.294 8.621 8.270 0.096 0.000 0.432 83 A N -1.263 121.577 122.820 0.034 0.000 1.874 83 A HA -0.184 4.145 4.320 0.014 0.000 0.214 83 A C 1.954 179.551 177.584 0.021 0.000 1.189 83 A CA 3.073 55.125 52.037 0.025 0.000 0.615 83 A CB -0.980 18.040 19.000 0.032 0.000 0.830 83 A HN -0.477 7.714 8.150 0.052 -0.010 0.443 84 V N -1.058 118.873 119.914 0.029 0.000 2.343 84 V HA -0.325 3.816 4.120 0.035 0.000 0.247 84 V C 1.202 177.298 176.094 0.002 0.000 1.051 84 V CA 3.106 65.420 62.300 0.023 0.000 1.036 84 V CB -0.049 31.789 31.823 0.024 0.000 0.654 84 V HN -0.168 7.914 8.190 0.040 0.132 0.451 85 E N -1.608 118.584 120.200 -0.013 0.000 2.110 85 E HA -0.369 3.966 4.350 -0.026 0.000 0.193 85 E C 1.934 178.530 176.600 -0.008 0.000 0.988 85 E CA 3.146 59.534 56.400 -0.020 0.000 0.804 85 E CB -0.410 29.273 29.700 -0.028 0.000 0.745 85 E HN -0.388 7.958 8.360 -0.015 0.005 0.458 86 T N 0.721 115.273 114.554 -0.003 0.000 2.821 86 T HA -0.264 4.085 4.350 -0.002 0.000 0.267 86 T C 1.845 176.543 174.700 -0.004 0.000 1.046 86 T CA 4.061 66.159 62.100 -0.003 0.000 1.139 86 T CB -0.296 68.570 68.868 -0.003 0.000 0.871 86 T HN -0.544 7.585 8.240 0.000 0.111 0.454 87 L N 0.379 121.602 121.223 -0.000 0.000 2.042 87 L HA -0.366 3.972 4.340 -0.003 0.000 0.210 87 L C 2.047 178.919 176.870 0.003 0.000 1.076 87 L CA 2.757 57.599 54.840 0.003 0.000 0.749 87 L CB -0.696 41.372 42.059 0.015 0.000 0.893 87 L HN -0.536 7.598 8.230 0.003 0.099 0.432 88 R N -4.291 116.211 120.500 0.002 0.000 2.119 88 R HA -0.204 4.138 4.340 0.004 0.000 0.222 88 R C 2.027 178.326 176.300 -0.002 0.000 1.088 88 R CA 2.182 58.283 56.100 0.001 0.000 0.984 88 R CB 0.052 30.351 30.300 -0.002 0.000 0.884 88 R HN -0.615 7.576 8.270 0.002 0.081 0.447 89 N N -1.717 116.981 118.700 -0.003 0.000 2.325 89 N HA 0.075 4.814 4.740 -0.002 0.000 0.182 89 N C -0.223 175.286 175.510 -0.001 0.000 1.088 89 N CA 0.148 53.197 53.050 -0.002 0.000 0.879 89 N CB 2.429 40.914 38.487 -0.002 0.000 0.983 89 N HN 0.017 8.194 8.380 -0.003 0.201 0.471 90 T N -1.088 113.464 114.554 -0.003 0.000 2.848 90 T HA -0.468 3.878 4.350 -0.006 0.000 0.340 90 T C 1.268 175.964 174.700 -0.006 0.000 1.091 90 T CA 3.007 65.102 62.100 -0.008 0.000 1.123 90 T CB 0.158 69.016 68.868 -0.015 0.000 1.042 90 T HN 0.036 8.135 8.240 -0.004 0.138 0.544 91 G N 2.336 111.130 108.800 -0.010 0.000 3.211 91 G HA2 -0.424 3.605 3.960 -0.014 0.000 0.206 91 G HA3 -0.424 3.534 3.960 -0.004 0.000 0.206 91 G C 0.401 175.303 174.900 0.003 0.000 1.418 91 G CA 0.569 45.665 45.100 -0.007 0.000 0.958 91 G HN 0.020 8.300 8.290 -0.016 0.000 0.567 92 Q N 1.375 121.180 119.800 0.008 0.000 2.182 92 Q HA -0.369 3.978 4.340 0.012 0.000 0.213 92 Q C -0.427 175.590 176.000 0.027 0.000 1.000 92 Q CA 2.504 58.316 55.803 0.015 0.000 0.889 92 Q CB 0.445 29.191 28.738 0.014 0.000 0.932 92 Q HN -0.278 7.946 8.270 0.006 0.049 0.415 93 V N -4.138 115.799 119.914 0.039 0.000 3.019 93 V HA 0.083 4.423 4.120 0.062 -0.182 0.248 93 V C -1.923 174.238 176.094 0.111 0.000 1.660 93 V CA 0.448 62.797 62.300 0.082 0.000 0.874 93 V CB 1.871 33.757 31.823 0.105 0.000 1.161 93 V HN -0.682 7.508 8.190 0.030 0.017 0.491 94 V N 8.263 128.189 119.914 0.021 0.000 2.555 94 V HA 0.469 4.787 4.120 0.060 -0.162 0.302 94 V C -2.155 173.740 176.094 -0.332 0.000 1.038 94 V CA -2.579 59.698 62.300 -0.039 0.000 0.887 94 V CB 4.230 35.999 31.823 -0.089 0.000 0.991 94 V HN 0.360 8.521 8.190 -0.049 0.000 0.434 95 H N 7.964 126.999 119.070 -0.058 0.000 2.823 95 H HA 0.486 5.187 4.556 -0.090 -0.200 0.332 95 H C -1.416 173.852 175.328 -0.100 0.000 0.980 95 H CA -1.334 54.668 56.048 -0.077 0.000 1.286 95 H CB 1.842 31.569 29.762 -0.058 0.000 1.541 95 H HN 0.289 8.618 8.280 0.082 0.000 0.521 96 L N 3.335 124.474 121.223 -0.139 0.000 2.386 96 L HA 0.238 4.522 4.340 -0.094 0.000 0.271 96 L C -2.329 174.413 176.870 -0.212 0.000 0.993 96 L CA -1.102 53.643 54.840 -0.158 0.000 0.819 96 L CB 4.339 46.279 42.059 -0.199 0.000 1.294 96 L HN 0.510 8.541 8.230 -0.227 0.063 0.414 97 L N 2.085 123.217 121.223 -0.153 0.000 2.294 97 L HA 0.272 4.590 4.340 -0.204 -0.100 0.283 97 L C -1.718 175.059 176.870 -0.155 0.000 1.015 97 L CA -0.892 53.855 54.840 -0.156 0.000 0.831 97 L CB 1.271 43.273 42.059 -0.094 0.000 1.217 97 L HN 0.287 8.451 8.230 -0.111 0.000 0.420 98 L N 3.380 124.491 121.223 -0.187 0.000 2.330 98 L HA 0.534 4.787 4.340 -0.145 0.000 0.271 98 L C -2.227 174.563 176.870 -0.132 0.000 1.013 98 L CA -1.548 53.197 54.840 -0.158 0.000 0.816 98 L CB 3.767 45.723 42.059 -0.172 0.000 1.287 98 L HN 1.349 9.299 8.230 -0.235 0.138 0.435 99 E N 0.349 120.464 120.200 -0.142 0.000 2.186 99 E HA 0.188 4.583 4.350 -0.127 -0.120 0.255 99 E C -1.533 174.980 176.600 -0.146 0.000 0.881 99 E CA -1.854 54.462 56.400 -0.140 0.000 0.752 99 E CB 1.776 31.378 29.700 -0.163 0.000 1.176 99 E HN 0.255 8.489 8.360 -0.147 0.037 0.421 100 K N 5.697 126.002 120.400 -0.158 0.000 2.351 100 K HA -0.094 4.316 4.320 -0.239 -0.234 0.287 100 K C 0.712 177.258 176.600 -0.091 0.000 1.068 100 K CA -0.448 55.729 56.287 -0.184 0.000 0.998 100 K CB -0.386 31.976 32.500 -0.230 0.000 0.968 100 K HN 0.561 8.563 8.250 -0.141 0.163 0.464 101 G N 5.884 114.645 108.800 -0.064 0.000 5.084 101 G HA2 0.192 4.159 3.960 0.012 0.000 0.241 101 G HA3 0.192 4.166 3.960 0.024 0.000 0.241 101 G C -1.390 173.546 174.900 0.060 0.000 0.918 101 G CA -0.009 45.096 45.100 0.008 0.000 0.754 101 G HN 1.017 9.632 8.290 -0.107 -0.389 0.478 102 Q N -0.977 118.855 119.800 0.053 0.000 3.026 102 Q HA -0.150 4.303 4.340 0.187 0.000 0.195 102 Q C -0.116 175.961 176.000 0.128 0.000 1.160 102 Q CA 1.110 56.987 55.803 0.123 0.000 1.225 102 Q CB 0.612 29.424 28.738 0.123 0.000 1.328 102 Q HN -0.661 7.692 8.270 0.019 -0.073 0.696 103 S N -0.757 115.024 115.700 0.135 0.000 3.952 103 S HA 0.316 4.836 4.470 0.084 0.000 0.211 103 S C -1.810 172.838 174.600 0.079 0.000 1.098 103 S CA 0.333 58.592 58.200 0.099 0.000 0.954 103 S CB 0.295 63.555 63.200 0.101 0.000 1.222 103 S HN 0.254 8.659 8.310 0.158 0.000 0.585 104 P HA 0.036 4.485 4.420 0.049 0.000 0.273 104 P C -0.473 176.860 177.300 0.054 0.000 1.250 104 P CA -0.232 62.904 63.100 0.061 0.000 0.793 104 P CB 0.367 32.104 31.700 0.061 0.000 1.011 105 T N -0.884 113.693 114.554 0.039 0.000 2.652 105 T HA -0.110 4.258 4.350 0.030 0.000 0.345 105 T C 0.508 175.222 174.700 0.024 0.000 1.051 105 T CA 0.282 62.399 62.100 0.028 0.000 1.021 105 T CB 0.477 69.356 68.868 0.019 0.000 1.141 105 T HN 0.074 8.335 8.240 0.035 0.000 0.518 106 S N -0.999 114.705 115.700 0.007 0.000 2.522 106 S HA -0.081 4.379 4.470 -0.017 0.000 0.227 106 S C -0.066 174.529 174.600 -0.007 0.000 0.986 106 S CA 1.721 59.913 58.200 -0.012 0.000 0.929 106 S CB 0.165 63.347 63.200 -0.031 0.000 0.769 106 S HN 0.191 8.504 8.310 0.005 0.000 0.529 107 K N -2.692 117.711 120.400 0.004 0.000 2.703 107 K HA 0.120 4.444 4.320 0.007 0.000 0.196 107 K C -0.447 176.162 176.600 0.015 0.000 1.457 107 K CA 0.061 56.353 56.287 0.007 0.000 1.115 107 K CB 0.121 32.622 32.500 0.002 0.000 1.661 107 K HN -0.255 7.941 8.250 0.008 0.059 0.552 108 E N 0.000 120.209 120.200 0.016 0.000 2.725 108 E HA 0.000 4.360 4.350 0.017 0.000 0.291 108 E CA 0.000 56.411 56.400 0.018 0.000 0.976 108 E CB 0.000 29.709 29.700 0.015 0.000 0.812 108 E HN 0.000 8.368 8.360 0.013 0.000 0.440