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 1bve_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 4.418 4.420 -0.004 0.000 0.216 1 P C 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.749 31.700 0.082 0.000 0.726 2 Q N 2.464 122.269 119.800 0.009 0.000 2.314 2 Q HA 0.100 4.442 4.340 0.004 0.000 0.257 2 Q C -1.189 174.820 176.000 0.016 0.000 0.975 2 Q CA -0.461 55.345 55.803 0.006 0.000 0.933 2 Q CB 0.786 29.521 28.738 -0.005 0.000 1.195 2 Q HN 0.064 8.336 8.270 0.003 0.000 0.426 3 V N 8.209 128.139 119.914 0.027 0.000 2.326 3 V HA 0.177 4.313 4.120 0.026 0.000 0.281 3 V C -0.453 175.679 176.094 0.064 0.000 1.015 3 V CA -0.600 61.724 62.300 0.039 0.000 0.823 3 V CB 0.133 31.985 31.823 0.048 0.000 1.009 3 V HN 0.313 8.519 8.190 0.026 0.000 0.436 4 T N 3.193 117.772 114.554 0.043 0.000 3.296 4 T HA 0.205 4.679 4.350 0.208 0.000 0.285 4 T C 0.387 175.052 174.700 -0.059 0.000 1.014 4 T CA -0.451 61.694 62.100 0.075 0.000 0.920 4 T CB 0.802 69.685 68.868 0.026 0.000 1.143 4 T HN 0.257 8.501 8.240 0.007 0.000 0.522 5 L N 0.708 121.928 121.223 -0.006 0.000 2.862 5 L HA 0.223 4.434 4.340 -0.215 0.000 0.240 5 L C -0.072 176.854 176.870 0.092 0.000 1.283 5 L CA -0.466 54.334 54.840 -0.065 0.000 1.117 5 L CB -1.164 40.881 42.059 -0.024 0.000 1.444 5 L HN -0.351 7.844 8.230 0.044 0.061 0.456 6 W N -1.146 120.162 121.300 0.014 0.000 8.197 6 W HA -0.348 4.326 4.660 0.023 0.000 0.420 6 W C -0.397 176.130 176.519 0.014 0.000 1.692 6 W CA 0.455 57.811 57.345 0.018 0.000 1.302 6 W CB -1.925 27.546 29.460 0.018 0.000 2.927 6 W HN -0.410 7.833 8.180 0.303 0.118 1.735 7 Q N -1.952 117.975 119.800 0.212 0.000 2.626 7 Q HA 0.273 4.685 4.340 0.118 0.000 0.300 7 Q C -0.736 175.316 176.000 0.087 0.000 0.988 7 Q CA -1.509 54.367 55.803 0.122 0.000 0.761 7 Q CB 2.351 31.141 28.738 0.085 0.000 1.494 7 Q HN -0.643 7.755 8.270 0.209 -0.001 0.439 8 R N 1.009 121.544 120.500 0.058 0.000 2.404 8 R HA 0.075 4.441 4.340 0.043 0.000 0.315 8 R C -1.143 175.180 176.300 0.038 0.000 1.032 8 R CA -1.116 55.010 56.100 0.042 0.000 0.992 8 R CB -0.797 29.520 30.300 0.028 0.000 0.959 8 R HN 0.285 8.587 8.270 0.053 0.000 0.428 9 P HA 0.094 4.534 4.420 0.034 0.000 0.237 9 P C -2.227 175.083 177.300 0.015 0.000 1.788 9 P CA -0.654 62.465 63.100 0.032 0.000 1.061 9 P CB -1.066 30.657 31.700 0.039 0.000 1.967 10 L N 2.631 123.859 121.223 0.009 0.000 2.399 10 L HA 0.855 5.415 4.340 -0.004 -0.222 0.265 10 L C -0.310 176.550 176.870 -0.017 0.000 1.089 10 L CA -0.633 54.205 54.840 -0.004 0.000 0.802 10 L CB 3.017 45.074 42.059 -0.003 0.000 1.180 10 L HN -0.229 7.965 8.230 0.013 0.044 0.454 11 V N -3.784 116.112 119.914 -0.030 0.000 2.891 11 V HA 0.391 4.481 4.120 -0.051 0.000 0.304 11 V C -1.496 174.566 176.094 -0.054 0.000 1.171 11 V CA -2.125 60.142 62.300 -0.054 0.000 0.943 11 V CB 3.508 35.279 31.823 -0.086 0.000 1.037 11 V HN 0.129 8.304 8.190 -0.026 0.000 0.427 12 T N 8.801 123.322 114.554 -0.055 0.000 2.754 12 T HA 0.009 4.477 4.350 -0.038 -0.141 0.282 12 T C 0.203 174.868 174.700 -0.058 0.000 0.923 12 T CA 1.840 63.912 62.100 -0.047 0.000 1.164 12 T CB -0.801 68.043 68.868 -0.040 0.000 0.873 12 T HN 0.359 8.564 8.240 -0.057 0.000 0.537 13 I N 3.309 123.850 120.570 -0.049 0.000 2.566 13 I HA 0.851 5.333 4.170 -0.063 -0.350 0.303 13 I C -1.826 174.267 176.117 -0.040 0.000 0.983 13 I CA -2.292 58.979 61.300 -0.050 0.000 1.235 13 I CB 2.689 40.664 38.000 -0.041 0.000 1.386 13 I HN 0.288 8.473 8.210 -0.041 0.000 0.494 14 K N 4.830 125.208 120.400 -0.037 0.000 2.404 14 K HA 0.609 5.177 4.320 -0.032 -0.267 0.257 14 K C -1.110 175.472 176.600 -0.030 0.000 1.026 14 K CA -1.457 54.812 56.287 -0.031 0.000 0.951 14 K CB 1.625 34.110 32.500 -0.025 0.000 1.203 14 K HN -0.240 8.103 8.250 -0.038 -0.116 0.446 15 I N 5.387 125.934 120.570 -0.038 0.000 2.436 15 I HA 0.140 4.287 4.170 -0.037 0.000 0.289 15 I C 0.452 176.531 176.117 -0.063 0.000 1.010 15 I CA -1.052 60.220 61.300 -0.047 0.000 1.098 15 I CB 2.515 40.483 38.000 -0.053 0.000 1.266 15 I HN -0.387 7.799 8.210 -0.041 0.000 0.434 16 G N 7.811 116.572 108.800 -0.065 0.000 2.305 16 G HA2 -0.411 3.509 3.960 -0.066 0.000 0.287 16 G HA3 -0.411 3.484 3.960 -0.108 0.000 0.287 16 G C 0.653 175.521 174.900 -0.054 0.000 1.036 16 G CA 0.639 45.693 45.100 -0.075 0.000 0.887 16 G HN 0.791 9.049 8.290 -0.053 0.000 0.505 17 G N -3.952 104.825 108.800 -0.038 0.000 2.198 17 G HA2 -0.489 3.457 3.960 -0.023 0.000 0.260 17 G HA3 -0.489 3.455 3.960 -0.027 0.000 0.260 17 G C -0.515 174.366 174.900 -0.033 0.000 1.025 17 G CA 0.090 45.173 45.100 -0.029 0.000 0.769 17 G HN 0.226 8.481 8.290 -0.035 0.014 0.507 18 Q N -1.410 118.367 119.800 -0.039 0.000 2.814 18 Q HA 0.371 4.691 4.340 -0.033 0.000 0.283 18 Q C -1.747 174.233 176.000 -0.035 0.000 1.071 18 Q CA -1.756 54.024 55.803 -0.038 0.000 0.849 18 Q CB 3.727 32.435 28.738 -0.049 0.000 1.437 18 Q HN -0.339 7.750 8.270 -0.043 0.155 0.492 19 L N -1.488 119.716 121.223 -0.033 0.000 2.562 19 L HA 0.906 5.507 4.340 -0.032 -0.280 0.266 19 L C -0.830 176.023 176.870 -0.029 0.000 0.949 19 L CA -0.667 54.155 54.840 -0.030 0.000 0.879 19 L CB 3.158 45.201 42.059 -0.026 0.000 1.278 19 L HN 0.193 8.403 8.230 -0.033 0.000 0.404 20 K N 2.433 122.815 120.400 -0.030 0.000 2.495 20 K HA 0.383 4.688 4.320 -0.024 0.000 0.268 20 K C -2.092 174.493 176.600 -0.026 0.000 1.008 20 K CA -2.065 54.206 56.287 -0.027 0.000 0.882 20 K CB 4.616 37.099 32.500 -0.027 0.000 1.443 20 K HN -0.179 8.052 8.250 -0.032 0.000 0.447 21 E N 0.182 120.369 120.200 -0.022 0.000 2.316 21 E HA -0.087 4.249 4.350 -0.024 0.000 0.275 21 E C -1.084 175.505 176.600 -0.019 0.000 1.029 21 E CA 0.824 57.211 56.400 -0.020 0.000 0.871 21 E CB 0.643 30.334 29.700 -0.015 0.000 1.022 21 E HN 0.325 8.673 8.360 -0.020 0.000 0.418 22 A N 3.951 126.758 122.820 -0.021 0.000 2.317 22 A HA 0.455 4.911 4.320 -0.015 -0.144 0.327 22 A C -2.366 175.211 177.584 -0.011 0.000 1.178 22 A CA -1.747 50.280 52.037 -0.017 0.000 0.817 22 A CB 2.663 21.649 19.000 -0.022 0.000 1.189 22 A HN 0.385 8.416 8.150 -0.026 0.104 0.489 23 L N 3.582 124.802 121.223 -0.006 0.000 2.287 23 L HA 0.399 4.740 4.340 0.001 0.000 0.280 23 L C -1.236 175.636 176.870 0.004 0.000 1.055 23 L CA -1.578 53.262 54.840 -0.000 0.000 0.863 23 L CB 1.706 43.765 42.059 -0.000 0.000 1.245 23 L HN 0.222 8.449 8.230 -0.006 0.000 0.432 24 L N 8.083 129.310 121.223 0.007 0.000 2.894 24 L HA -0.243 4.104 4.340 0.011 0.000 0.286 24 L C -0.668 176.211 176.870 0.016 0.000 1.077 24 L CA 0.997 55.845 54.840 0.013 0.000 1.070 24 L CB -1.755 40.316 42.059 0.019 0.000 1.470 24 L HN -0.137 8.097 8.230 0.006 0.000 0.452 25 D N 6.970 127.378 120.400 0.013 0.000 2.564 25 D HA 0.167 4.815 4.640 0.013 0.000 0.226 25 D C 0.424 176.734 176.300 0.018 0.000 1.149 25 D CA -1.098 52.910 54.000 0.013 0.000 0.994 25 D CB 0.157 40.960 40.800 0.006 0.000 1.029 25 D HN -0.161 8.186 8.370 0.011 0.030 0.517 26 T N 5.288 119.857 114.554 0.025 0.000 3.025 26 T HA -0.236 4.131 4.350 0.029 0.000 0.270 26 T C 1.214 175.931 174.700 0.028 0.000 1.126 26 T CA 3.108 65.227 62.100 0.032 0.000 1.105 26 T CB -0.348 68.549 68.868 0.048 0.000 0.884 26 T HN -0.246 8.010 8.240 0.028 0.000 0.522 27 G N 0.046 108.857 108.800 0.019 0.000 2.394 27 G HA2 -0.128 3.840 3.960 0.013 0.000 0.215 27 G HA3 -0.128 3.834 3.960 0.003 0.000 0.215 27 G C -1.463 173.440 174.900 0.005 0.000 1.165 27 G CA 0.109 45.215 45.100 0.010 0.000 0.784 27 G HN -0.484 7.847 8.290 0.017 -0.030 0.535 28 A N -0.639 122.183 122.820 0.004 0.000 2.296 28 A HA 0.089 4.406 4.320 -0.005 0.000 0.264 28 A C -1.079 176.511 177.584 0.009 0.000 1.097 28 A CA -0.530 51.508 52.037 0.001 0.000 0.811 28 A CB 1.172 20.172 19.000 -0.000 0.000 1.072 28 A HN -0.762 7.573 8.150 0.005 -0.182 0.495 29 D N -3.275 117.131 120.400 0.010 0.000 2.392 29 D HA -0.033 4.617 4.640 0.017 0.000 0.206 29 D C -0.307 176.005 176.300 0.020 0.000 1.046 29 D CA 1.889 55.898 54.000 0.016 0.000 0.865 29 D CB 0.784 41.593 40.800 0.015 0.000 0.969 29 D HN 0.278 8.652 8.370 0.006 0.000 0.509 30 D N -3.565 116.848 120.400 0.020 0.000 2.732 30 D HA 0.149 4.943 4.640 0.028 -0.137 0.292 30 D C -1.138 175.178 176.300 0.026 0.000 1.135 30 D CA -0.842 53.174 54.000 0.027 0.000 1.071 30 D CB 3.795 44.614 40.800 0.033 0.000 1.457 30 D HN -0.509 7.871 8.370 0.016 0.000 0.547 31 T N 4.394 118.967 114.554 0.032 0.000 3.151 31 T HA 0.224 4.745 4.350 0.020 -0.159 0.332 31 T C -0.532 174.186 174.700 0.031 0.000 1.245 31 T CA 0.236 62.353 62.100 0.028 0.000 1.019 31 T CB -0.402 68.483 68.868 0.029 0.000 1.109 31 T HN -0.050 8.166 8.240 0.039 0.048 0.621 32 V N 6.802 126.730 119.914 0.023 0.000 3.319 32 V HA -0.140 4.103 4.120 0.037 -0.101 0.303 32 V C -1.257 174.847 176.094 0.016 0.000 1.094 32 V CA -0.475 61.839 62.300 0.023 0.000 1.106 32 V CB 1.145 32.976 31.823 0.013 0.000 1.099 32 V HN -0.123 8.077 8.190 0.017 0.000 0.476 33 L N 1.246 122.477 121.223 0.013 0.000 2.592 33 L HA 0.248 4.705 4.340 -0.005 -0.120 0.258 33 L C -1.660 175.205 176.870 -0.008 0.000 0.926 33 L CA -0.362 54.478 54.840 -0.001 0.000 0.885 33 L CB 4.738 46.794 42.059 -0.005 0.000 1.380 33 L HN 0.387 8.628 8.230 0.019 0.000 0.415 34 E N 2.443 122.634 120.200 -0.015 0.000 2.504 34 E HA -0.228 4.341 4.350 -0.015 -0.227 0.266 34 E C 0.336 176.919 176.600 -0.027 0.000 1.239 34 E CA 1.435 57.824 56.400 -0.019 0.000 1.064 34 E CB 0.469 30.156 29.700 -0.021 0.000 0.996 34 E HN -0.157 8.193 8.360 -0.015 0.000 0.479 35 E N -1.759 118.423 120.200 -0.030 0.000 2.418 35 E HA -0.218 4.104 4.350 -0.046 0.000 0.261 35 E C -0.475 176.092 176.600 -0.056 0.000 1.070 35 E CA 2.026 58.400 56.400 -0.043 0.000 0.931 35 E CB 0.736 30.411 29.700 -0.041 0.000 0.954 35 E HN -0.260 8.085 8.360 -0.025 0.000 0.439 36 M N -2.065 117.489 119.600 -0.077 0.000 3.383 36 M HA 0.203 4.640 4.480 -0.071 0.000 0.467 36 M C -2.372 173.854 176.300 -0.124 0.000 1.924 36 M CA -0.246 55.000 55.300 -0.090 0.000 0.846 36 M CB 2.020 34.564 32.600 -0.093 0.000 3.246 36 M HN -0.158 8.081 8.290 -0.085 0.000 0.500 37 S N 1.528 117.145 115.700 -0.138 0.000 2.449 37 S HA 0.258 4.639 4.470 -0.148 0.000 0.310 37 S C -1.105 173.337 174.600 -0.263 0.000 1.096 37 S CA -0.575 57.530 58.200 -0.158 0.000 1.095 37 S CB 0.522 63.664 63.200 -0.097 0.000 1.007 37 S HN 0.050 8.287 8.310 -0.121 0.000 0.474 38 L N 3.868 124.855 121.223 -0.394 0.000 2.277 38 L HA 0.515 4.582 4.340 -0.456 0.000 0.254 38 L C -2.064 174.636 176.870 -0.283 0.000 1.044 38 L CA -3.140 51.306 54.840 -0.656 0.000 0.842 38 L CB 1.901 42.768 42.059 -1.987 0.000 1.422 38 L HN 0.237 8.283 8.230 -0.307 0.000 0.422 39 P HA 0.114 4.598 4.420 0.106 0.000 0.287 39 P C -0.527 177.039 177.300 0.444 0.000 1.294 39 P CA -0.805 62.382 63.100 0.145 0.000 0.776 39 P CB 0.783 32.549 31.700 0.110 0.000 0.889 40 G N 1.578 110.617 108.800 0.397 0.000 2.097 40 G HA2 -0.260 4.171 3.960 0.785 0.000 0.256 40 G HA3 -0.260 3.879 3.960 0.297 0.000 0.256 40 G C -0.535 174.531 174.900 0.277 0.000 1.082 40 G CA 0.301 45.673 45.100 0.453 0.000 0.956 40 G HN 0.067 8.518 8.290 0.269 0.000 0.420 41 R N 1.103 121.716 120.500 0.188 0.000 2.512 41 R HA -0.042 4.196 4.340 -0.169 0.000 0.072 41 R C -1.500 174.763 176.300 -0.060 0.000 0.548 41 R CA -0.085 56.005 56.100 -0.018 0.000 0.735 41 R CB -0.158 30.202 30.300 0.099 0.000 0.936 41 R HN 0.427 8.870 8.270 0.288 0.000 0.584 42 W N -3.738 117.411 121.300 -0.252 0.000 3.207 42 W HA 0.787 5.308 4.660 -0.422 -0.114 0.340 42 W C -1.643 174.695 176.519 -0.302 0.000 1.336 42 W CA -2.523 54.507 57.345 -0.524 0.000 1.097 42 W CB 1.436 30.045 29.460 -1.419 0.000 1.671 42 W HN -0.448 7.017 8.180 -1.191 0.000 0.636 43 K N -1.113 119.352 120.400 0.108 0.000 2.543 43 K HA 0.425 4.672 4.320 -0.121 0.000 0.255 43 K C -2.830 173.924 176.600 0.257 0.000 0.934 43 K CA -2.839 53.486 56.287 0.064 0.000 0.810 43 K CB 3.427 35.909 32.500 -0.031 0.000 1.315 43 K HN -0.211 8.128 8.250 0.148 0.000 0.433 44 P HA 0.368 5.087 4.420 0.208 -0.174 0.280 44 P C -0.938 176.430 177.300 0.113 0.000 1.244 44 P CA -0.850 62.384 63.100 0.223 0.000 0.784 44 P CB 0.637 32.484 31.700 0.245 0.000 0.913 45 K N 2.805 123.258 120.400 0.087 0.000 2.536 45 K HA 0.320 4.680 4.320 0.066 0.000 0.269 45 K C -2.183 174.461 176.600 0.072 0.000 0.965 45 K CA -0.674 55.655 56.287 0.070 0.000 0.860 45 K CB 3.434 35.970 32.500 0.060 0.000 1.423 45 K HN 0.013 8.312 8.250 0.082 0.000 0.438 46 M N 2.540 122.190 119.600 0.085 0.000 2.243 46 M HA 0.544 5.232 4.480 0.101 -0.148 0.324 46 M C -0.874 175.505 176.300 0.133 0.000 1.031 46 M CA -1.232 54.138 55.300 0.117 0.000 0.949 46 M CB 2.549 35.233 32.600 0.141 0.000 1.615 46 M HN 0.121 8.460 8.290 0.082 0.000 0.430 47 I N -0.447 120.180 120.570 0.095 0.000 2.392 47 I HA 0.465 4.657 4.170 0.037 0.000 0.295 47 I C -1.671 174.387 176.117 -0.097 0.000 0.985 47 I CA -1.634 59.679 61.300 0.021 0.000 1.221 47 I CB 1.732 39.722 38.000 -0.016 0.000 1.366 47 I HN 0.233 8.493 8.210 0.084 0.000 0.467 48 G N 3.536 112.141 108.800 -0.326 0.000 2.671 48 G HA2 0.387 3.655 3.960 -1.393 0.000 0.318 48 G HA3 0.387 2.879 3.960 -2.447 0.000 0.318 48 G C -1.383 173.060 174.900 -0.761 0.000 1.250 48 G CA -0.590 43.732 45.100 -1.296 0.000 1.028 48 G HN 0.219 8.405 8.290 -0.174 0.000 0.501 49 G N 2.922 111.407 108.800 -0.525 0.000 3.414 49 G HA2 0.274 4.080 3.960 -0.255 0.000 0.189 49 G HA3 0.274 4.115 3.960 -0.197 0.000 0.189 49 G C -0.764 173.997 174.900 -0.231 0.000 1.329 49 G CA -0.693 44.235 45.100 -0.286 0.000 0.851 49 G HN -0.282 7.710 8.290 -0.496 0.000 0.671 50 I N 2.392 122.879 120.570 -0.139 0.000 2.396 50 I HA -0.143 3.978 4.170 -0.081 0.000 0.289 50 I C 0.920 176.995 176.117 -0.070 0.000 1.056 50 I CA 0.855 62.102 61.300 -0.088 0.000 1.365 50 I CB -0.231 37.734 38.000 -0.058 0.000 1.407 50 I HN 0.107 8.246 8.210 -0.119 0.000 0.509 51 G N 8.141 116.914 108.800 -0.046 0.000 2.659 51 G HA2 -0.226 3.735 3.960 0.003 0.000 0.212 51 G HA3 -0.226 3.727 3.960 -0.012 0.000 0.212 51 G C -0.611 174.300 174.900 0.020 0.000 1.226 51 G CA -0.438 44.656 45.100 -0.010 0.000 0.739 51 G HN 0.639 8.904 8.290 -0.042 0.000 0.528 52 G N -0.864 107.930 108.800 -0.009 0.000 2.428 52 G HA2 0.026 4.143 3.960 0.262 0.000 0.305 52 G HA3 0.026 4.085 3.960 0.166 0.000 0.305 52 G C -3.417 171.490 174.900 0.012 0.000 1.260 52 G CA -0.339 44.839 45.100 0.130 0.000 0.853 52 G HN -0.662 7.513 8.290 -0.077 0.069 0.480 53 F N -1.150 118.802 119.950 0.003 0.000 2.458 53 F HA 0.878 5.585 4.527 0.005 -0.177 0.336 53 F C 0.342 176.145 175.800 0.004 0.000 1.114 53 F CA -2.055 55.948 58.000 0.004 0.000 0.987 53 F CB 2.302 41.305 39.000 0.005 0.000 1.130 53 F HN -0.063 8.578 8.300 0.569 0.000 0.458 54 I N -1.183 119.463 120.570 0.127 0.000 2.982 54 I HA 0.570 4.792 4.170 0.087 0.000 0.312 54 I C -1.756 174.410 176.117 0.081 0.000 1.041 54 I CA -2.055 59.293 61.300 0.081 0.000 1.053 54 I CB 3.608 41.627 38.000 0.032 0.000 1.248 54 I HN 0.759 9.009 8.210 0.067 0.000 0.471 55 K N 0.684 121.117 120.400 0.054 0.000 2.244 55 K HA 0.577 5.069 4.320 0.062 -0.134 0.260 55 K C -0.502 176.112 176.600 0.023 0.000 0.951 55 K CA -1.144 55.171 56.287 0.046 0.000 0.826 55 K CB 1.836 34.359 32.500 0.038 0.000 1.108 55 K HN -0.033 8.243 8.250 0.042 0.000 0.433 56 V N -0.902 119.027 119.914 0.025 0.000 3.139 56 V HA 0.500 4.697 4.120 -0.005 -0.080 0.310 56 V C -1.560 174.531 176.094 -0.006 0.000 1.260 56 V CA -3.783 58.524 62.300 0.011 0.000 1.064 56 V CB 3.233 35.074 31.823 0.030 0.000 1.160 56 V HN 0.672 8.886 8.190 0.040 0.000 0.470 57 R N -2.522 117.970 120.500 -0.012 0.000 2.415 57 R HA 0.175 4.608 4.340 -0.031 -0.111 0.292 57 R C -0.305 175.974 176.300 -0.035 0.000 1.295 57 R CA -1.460 54.580 56.100 -0.100 0.000 1.137 57 R CB -0.502 29.575 30.300 -0.372 0.000 1.135 57 R HN -0.700 7.608 8.270 0.032 -0.020 0.560 58 Q N 5.674 125.490 119.800 0.026 0.000 2.385 58 Q HA -0.224 4.172 4.340 0.094 0.000 0.273 58 Q C -1.622 174.390 176.000 0.020 0.000 1.281 58 Q CA 0.326 56.162 55.803 0.055 0.000 0.952 58 Q CB -0.124 28.645 28.738 0.052 0.000 1.419 58 Q HN 0.250 8.554 8.270 0.056 0.000 0.472 59 Y N 7.974 128.354 120.300 0.133 0.000 2.316 59 Y HA -0.017 4.671 4.550 0.231 0.000 0.331 59 Y C -0.916 175.043 175.900 0.098 0.000 1.083 59 Y CA 1.237 59.426 58.100 0.150 0.000 1.206 59 Y CB 1.527 40.049 38.460 0.104 0.000 1.195 59 Y HN 0.084 8.444 8.280 0.317 0.110 0.497 60 D N 1.887 122.420 120.400 0.222 0.000 2.256 60 D HA 0.229 4.943 4.640 0.122 0.000 0.246 60 D C -0.979 175.398 176.300 0.127 0.000 1.042 60 D CA -0.304 53.778 54.000 0.136 0.000 0.841 60 D CB 2.421 43.270 40.800 0.082 0.000 1.223 60 D HN -0.043 8.462 8.370 0.225 0.000 0.470 61 Q N -1.744 118.113 119.800 0.094 0.000 2.447 61 Q HA -0.369 4.006 4.340 0.058 0.000 0.316 61 Q C -1.767 174.279 176.000 0.076 0.000 1.448 61 Q CA 1.220 57.067 55.803 0.073 0.000 0.804 61 Q CB -1.579 27.198 28.738 0.065 0.000 1.107 61 Q HN 0.407 8.727 8.270 0.084 0.000 0.373 62 I N -1.781 118.830 120.570 0.069 0.000 2.389 62 I HA 0.146 4.341 4.170 0.041 0.000 0.288 62 I C -0.925 175.208 176.117 0.026 0.000 0.999 62 I CA -1.490 59.837 61.300 0.045 0.000 1.129 62 I CB 2.096 40.119 38.000 0.039 0.000 1.288 62 I HN 0.128 8.455 8.210 0.069 -0.075 0.444 63 L N 9.112 130.345 121.223 0.017 0.000 2.583 63 L HA -0.040 4.446 4.340 0.020 -0.134 0.280 63 L C -1.265 175.608 176.870 0.005 0.000 1.261 63 L CA 0.423 55.271 54.840 0.014 0.000 1.164 63 L CB -1.368 40.697 42.059 0.011 0.000 1.402 63 L HN 0.542 8.781 8.230 0.016 0.000 0.443 64 I N 5.331 125.906 120.570 0.008 0.000 2.312 64 I HA 0.107 4.505 4.170 -0.012 -0.235 0.291 64 I C -1.435 174.681 176.117 -0.002 0.000 1.031 64 I CA -1.102 60.196 61.300 -0.002 0.000 1.293 64 I CB 1.171 39.172 38.000 0.002 0.000 1.403 64 I HN 0.248 8.448 8.210 0.016 0.019 0.484 65 E N 10.339 130.531 120.200 -0.014 0.000 2.249 65 E HA 0.181 4.718 4.350 0.003 -0.184 0.280 65 E C -1.834 174.728 176.600 -0.063 0.000 1.016 65 E CA -1.383 55.005 56.400 -0.020 0.000 0.830 65 E CB 2.317 32.006 29.700 -0.019 0.000 1.081 65 E HN -0.275 8.024 8.360 -0.018 0.050 0.395 66 I N 6.492 126.995 120.570 -0.111 0.000 2.411 66 I HA 0.139 4.217 4.170 -0.154 0.000 0.284 66 I C -0.280 175.508 176.117 -0.550 0.000 1.012 66 I CA -0.518 60.655 61.300 -0.211 0.000 1.119 66 I CB 2.492 40.419 38.000 -0.122 0.000 1.261 66 I HN -0.002 8.167 8.210 -0.068 0.000 0.448 67 C N 9.434 128.488 119.300 -0.411 0.000 4.358 67 C HA -0.400 3.918 4.460 -0.237 0.000 0.287 67 C C -0.045 174.687 174.990 -0.430 0.000 1.414 67 C CA 1.166 59.903 59.018 -0.469 0.000 1.949 67 C CB -1.322 26.047 27.740 -0.619 0.000 1.274 67 C HN 1.027 9.113 8.230 -0.241 0.000 0.793 68 G N -2.912 105.744 108.800 -0.241 0.000 2.157 68 G HA2 -0.401 3.747 3.960 0.001 0.000 0.239 68 G HA3 -0.401 3.601 3.960 0.071 0.000 0.239 68 G C -1.218 173.801 174.900 0.199 0.000 0.982 68 G CA -0.001 45.105 45.100 0.009 0.000 0.650 68 G HN 0.359 8.523 8.290 -0.228 -0.010 0.527 69 H N 1.098 120.168 119.070 -0.001 0.000 2.641 69 H HA 0.018 4.574 4.556 -0.000 0.000 0.295 69 H C -0.637 174.692 175.328 0.001 0.000 1.070 69 H CA -2.460 53.588 56.048 0.000 0.000 1.257 69 H CB 0.141 29.904 29.762 0.000 0.000 1.393 69 H HN -0.294 7.612 8.280 -0.307 0.189 0.464 70 K N 7.219 127.690 120.400 0.117 0.000 2.491 70 K HA -0.277 4.070 4.320 0.046 0.000 0.279 70 K C -1.452 175.184 176.600 0.061 0.000 1.026 70 K CA 1.396 57.720 56.287 0.063 0.000 1.070 70 K CB 0.131 32.657 32.500 0.044 0.000 0.887 70 K HN 0.374 8.692 8.250 0.114 0.000 0.481 71 A N 3.147 125.995 122.820 0.045 0.000 2.549 71 A HA 0.296 4.641 4.320 0.042 0.000 0.297 71 A C -2.572 175.031 177.584 0.031 0.000 1.061 71 A CA -1.076 50.986 52.037 0.042 0.000 0.690 71 A CB 3.287 22.316 19.000 0.048 0.000 1.287 71 A HN -0.388 7.783 8.150 0.034 0.000 0.402 72 I N 0.263 120.852 120.570 0.031 0.000 2.797 72 I HA 0.805 5.164 4.170 0.030 -0.171 0.307 72 I C 0.017 176.156 176.117 0.036 0.000 1.033 72 I CA -1.996 59.323 61.300 0.032 0.000 1.071 72 I CB 4.054 42.073 38.000 0.032 0.000 1.255 72 I HN 0.202 8.431 8.210 0.032 0.000 0.445 73 G N 1.558 110.384 108.800 0.043 0.000 2.428 73 G HA2 0.225 4.212 3.960 0.044 0.000 0.304 73 G HA3 0.225 4.210 3.960 0.042 0.000 0.304 73 G C -2.435 172.504 174.900 0.065 0.000 1.303 73 G CA 0.340 45.469 45.100 0.047 0.000 0.825 73 G HN -0.166 8.248 8.290 0.047 -0.096 0.484 74 T N 3.437 118.030 114.554 0.066 0.000 2.747 74 T HA 0.598 5.244 4.350 0.113 -0.229 0.301 74 T C -0.624 174.133 174.700 0.095 0.000 0.952 74 T CA -0.275 61.878 62.100 0.089 0.000 0.983 74 T CB -0.257 68.654 68.868 0.072 0.000 0.930 74 T HN 0.310 8.582 8.240 0.054 0.000 0.494 75 V N 7.863 127.855 119.914 0.130 0.000 2.333 75 V HA 0.534 4.950 4.120 0.077 -0.251 0.274 75 V C -0.277 175.921 176.094 0.175 0.000 1.028 75 V CA -2.413 59.955 62.300 0.113 0.000 0.851 75 V CB -0.257 31.608 31.823 0.070 0.000 1.000 75 V HN 0.223 8.513 8.190 0.168 0.000 0.456 76 L N 9.338 130.634 121.223 0.120 0.000 2.313 76 L HA 0.048 4.585 4.340 0.159 -0.102 0.282 76 L C -0.973 175.960 176.870 0.106 0.000 1.092 76 L CA 0.058 54.971 54.840 0.122 0.000 0.831 76 L CB 0.001 42.102 42.059 0.069 0.000 1.159 76 L HN 0.365 8.538 8.230 0.084 0.107 0.442 77 V N 3.656 123.657 119.914 0.144 0.000 2.350 77 V HA 0.727 5.092 4.120 0.032 -0.226 0.276 77 V C 0.298 176.400 176.094 0.013 0.000 1.028 77 V CA -1.684 60.656 62.300 0.067 0.000 0.860 77 V CB 0.168 32.041 31.823 0.083 0.000 0.990 77 V HN -0.360 7.885 8.190 0.213 0.073 0.453 78 G N 6.948 115.747 108.800 -0.002 0.000 2.706 78 G HA2 0.477 4.418 3.960 -0.027 0.000 0.307 78 G HA3 0.477 4.566 3.960 -0.001 -0.130 0.307 78 G C -2.794 172.099 174.900 -0.012 0.000 1.307 78 G CA 0.278 45.371 45.100 -0.012 0.000 0.790 78 G HN 0.343 8.632 8.290 -0.001 0.000 0.503 79 P HA 0.164 4.577 4.420 -0.011 0.000 0.235 79 P C -1.646 175.651 177.300 -0.004 0.000 1.725 79 P CA -0.878 62.219 63.100 -0.006 0.000 0.894 79 P CB -1.147 30.554 31.700 0.000 0.000 1.704 80 T N 2.664 117.214 114.554 -0.006 0.000 2.856 80 T HA 0.233 4.579 4.350 -0.007 0.000 0.292 80 T C -1.198 173.496 174.700 -0.009 0.000 0.980 80 T CA -3.361 58.734 62.100 -0.007 0.000 1.091 80 T CB 1.400 70.264 68.868 -0.007 0.000 0.936 80 T HN -0.486 7.639 8.240 -0.007 0.110 0.503 81 P HA 0.213 4.627 4.420 -0.010 0.000 0.256 81 P C -1.703 175.591 177.300 -0.010 0.000 1.335 81 P CA -0.120 62.974 63.100 -0.010 0.000 0.808 81 P CB -0.140 31.555 31.700 -0.009 0.000 1.305 82 V N -3.272 116.636 119.914 -0.011 0.000 3.282 82 V HA 0.009 4.230 4.120 -0.011 -0.107 0.295 82 V C -2.132 173.956 176.094 -0.010 0.000 1.451 82 V CA -2.104 60.190 62.300 -0.010 0.000 1.062 82 V CB 4.148 35.966 31.823 -0.009 0.000 1.128 82 V HN -0.966 7.110 8.190 -0.010 0.108 0.456 83 N N 4.034 122.727 118.700 -0.011 0.000 2.645 83 N HA 0.148 4.883 4.740 -0.009 0.000 0.233 83 N C -1.418 174.089 175.510 -0.006 0.000 1.058 83 N CA -0.619 52.425 53.050 -0.010 0.000 0.942 83 N CB 0.155 38.633 38.487 -0.015 0.000 1.210 83 N HN 0.128 8.501 8.380 -0.011 0.000 0.512 84 I N 3.479 124.048 120.570 -0.002 0.000 2.471 84 I HA -0.083 4.087 4.170 -0.000 0.000 0.286 84 I C -0.645 175.475 176.117 0.005 0.000 1.079 84 I CA -1.169 60.131 61.300 0.001 0.000 1.398 84 I CB -0.425 37.575 38.000 0.001 0.000 1.403 84 I HN -0.249 7.880 8.210 -0.001 0.080 0.530 85 I N 7.897 128.470 120.570 0.006 0.000 2.377 85 I HA 0.247 4.424 4.170 0.012 0.000 0.282 85 I C -0.075 176.050 176.117 0.014 0.000 1.091 85 I CA -2.175 59.131 61.300 0.010 0.000 1.207 85 I CB -0.758 37.246 38.000 0.006 0.000 1.429 85 I HN -0.262 7.951 8.210 0.005 0.000 0.491 86 G N 4.027 112.837 108.800 0.016 0.000 2.489 86 G HA2 0.163 4.441 3.960 0.016 0.000 0.271 86 G HA3 0.163 4.304 3.960 0.017 -0.171 0.271 86 G C 0.506 175.419 174.900 0.021 0.000 1.427 86 G CA -0.604 44.506 45.100 0.018 0.000 1.057 86 G HN -0.316 7.971 8.290 0.018 0.013 0.532 87 R N -0.838 119.675 120.500 0.022 0.000 2.120 87 R HA -0.347 4.008 4.340 0.024 0.000 0.234 87 R C 1.619 177.933 176.300 0.024 0.000 1.123 87 R CA 3.294 59.408 56.100 0.024 0.000 0.975 87 R CB 0.047 30.361 30.300 0.024 0.000 0.866 87 R HN -0.265 8.017 8.270 0.021 0.000 0.446 88 N N -2.108 116.607 118.700 0.025 0.000 2.247 88 N HA -0.305 4.451 4.740 0.026 0.000 0.189 88 N C 0.462 175.989 175.510 0.028 0.000 1.009 88 N CA 2.619 55.685 53.050 0.028 0.000 0.872 88 N CB -0.563 37.943 38.487 0.031 0.000 0.980 88 N HN -0.301 7.965 8.380 0.024 0.129 0.436 89 L N -3.110 118.130 121.223 0.027 0.000 2.575 89 L HA 0.210 4.568 4.340 0.030 0.000 0.228 89 L C 0.535 177.422 176.870 0.029 0.000 1.075 89 L CA -0.016 54.841 54.840 0.028 0.000 0.867 89 L CB 0.958 43.032 42.059 0.026 0.000 1.097 89 L HN -0.572 7.525 8.230 0.026 0.148 0.485 90 L N -1.212 120.027 121.223 0.027 0.000 2.622 90 L HA -0.248 4.110 4.340 0.029 0.000 0.233 90 L C 1.088 177.971 176.870 0.023 0.000 1.156 90 L CA 2.974 57.830 54.840 0.026 0.000 0.866 90 L CB -0.785 41.288 42.059 0.024 0.000 0.980 90 L HN -0.619 7.499 8.230 0.025 0.128 0.448 91 T N -3.766 110.801 114.554 0.023 0.000 3.014 91 T HA 0.059 4.418 4.350 0.016 0.000 0.250 91 T C 1.019 175.731 174.700 0.021 0.000 1.060 91 T CA 1.609 63.721 62.100 0.019 0.000 1.040 91 T CB -0.236 68.644 68.868 0.019 0.000 0.971 91 T HN -0.262 7.907 8.240 0.025 0.086 0.497 92 Q N 0.345 120.161 119.800 0.026 0.000 2.123 92 Q HA -0.044 4.311 4.340 0.024 0.000 0.196 92 Q C 1.636 177.655 176.000 0.031 0.000 0.958 92 Q CA 1.737 57.557 55.803 0.028 0.000 0.841 92 Q CB 0.769 29.527 28.738 0.034 0.000 0.915 92 Q HN -0.430 7.721 8.270 0.028 0.135 0.455 93 I N -7.587 113.007 120.570 0.040 0.000 3.735 93 I HA 0.127 4.323 4.170 0.044 0.000 0.310 93 I C -0.047 176.083 176.117 0.023 0.000 1.270 93 I CA -0.428 60.901 61.300 0.048 0.000 1.207 93 I CB -0.053 38.003 38.000 0.092 0.000 1.013 93 I HN -0.672 7.563 8.210 0.040 0.000 0.452 94 G N 0.071 108.880 108.800 0.015 0.000 2.338 94 G HA2 -0.415 3.547 3.960 0.004 0.000 0.296 94 G HA3 -0.415 3.543 3.960 -0.002 0.000 0.296 94 G C 0.031 174.932 174.900 0.001 0.000 1.040 94 G CA 0.060 45.163 45.100 0.004 0.000 1.004 94 G HN -0.269 7.834 8.290 0.019 0.198 0.509 95 A N -0.099 122.725 122.820 0.007 0.000 2.366 95 A HA 0.036 4.355 4.320 -0.000 0.000 0.249 95 A C -1.008 176.564 177.584 -0.019 0.000 1.084 95 A CA 0.955 52.992 52.037 -0.000 0.000 0.794 95 A CB 1.203 20.209 19.000 0.010 0.000 1.034 95 A HN -0.420 7.738 8.150 0.014 0.000 0.491 96 T N -2.082 112.446 114.554 -0.043 0.000 3.071 96 T HA 0.058 4.369 4.350 -0.065 0.000 0.311 96 T C -0.520 174.086 174.700 -0.157 0.000 1.042 96 T CA -0.428 61.623 62.100 -0.082 0.000 1.028 96 T CB 1.487 70.308 68.868 -0.079 0.000 1.068 96 T HN -0.114 8.101 8.240 -0.041 0.000 0.451 97 L N 5.317 126.402 121.223 -0.229 0.000 2.358 97 L HA 0.156 4.291 4.340 -0.343 0.000 0.274 97 L C -1.095 175.096 176.870 -1.132 0.000 1.136 97 L CA -0.485 54.066 54.840 -0.482 0.000 0.970 97 L CB -0.317 41.599 42.059 -0.238 0.000 1.314 97 L HN 0.287 8.422 8.230 -0.157 0.000 0.427 98 N N 3.967 122.208 118.700 -0.765 0.000 2.419 98 N HA 0.270 4.580 4.740 -0.717 0.000 0.264 98 N C -0.908 174.220 175.510 -0.636 0.000 1.031 98 N CA 0.119 52.764 53.050 -0.676 0.000 0.951 98 N CB 0.829 39.163 38.487 -0.256 0.000 1.101 98 N HN -0.517 7.592 8.380 -0.453 0.000 0.488 99 F N 0.000 119.963 119.950 0.022 0.000 2.286 99 F HA 0.000 4.549 4.527 0.036 0.000 0.279 99 F CA 0.000 58.011 58.000 0.019 0.000 1.383 99 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 99 F HN 0.000 8.156 8.300 -0.239 0.000 0.574