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 1bvg_1_B 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 4.449 4.420 0.048 0.000 0.216 1 P C 0.000 177.321 177.300 0.035 0.000 1.155 1 P CA 0.000 63.128 63.100 0.047 0.000 0.800 1 P CB 0.000 31.751 31.700 0.084 0.000 0.726 2 Q N 3.845 123.666 119.800 0.034 0.000 2.288 2 Q HA 0.150 4.509 4.340 0.032 0.000 0.254 2 Q C -1.405 174.623 176.000 0.046 0.000 0.932 2 Q CA -0.577 55.248 55.803 0.036 0.000 0.902 2 Q CB 1.125 29.882 28.738 0.033 0.000 1.203 2 Q HN 0.047 8.337 8.270 0.034 0.000 0.415 3 V N 6.871 126.817 119.914 0.053 0.000 2.462 3 V HA 0.239 4.394 4.120 0.059 0.000 0.288 3 V C -0.365 175.776 176.094 0.079 0.000 1.020 3 V CA -0.316 62.020 62.300 0.060 0.000 0.857 3 V CB 0.790 32.644 31.823 0.051 0.000 1.013 3 V HN 0.317 8.538 8.190 0.051 0.000 0.431 4 T N 1.642 116.257 114.554 0.101 0.000 3.397 4 T HA 0.079 4.511 4.350 0.136 0.000 0.233 4 T C 0.131 174.944 174.700 0.189 0.000 0.969 4 T CA -1.087 61.107 62.100 0.157 0.000 1.316 4 T CB 1.082 70.073 68.868 0.204 0.000 1.175 4 T HN 0.206 8.500 8.240 0.091 0.000 0.381 5 L N -1.048 120.282 121.223 0.179 0.000 3.948 5 L HA -0.291 4.115 4.340 0.111 0.000 0.453 5 L C -0.885 176.145 176.870 0.268 0.000 1.137 5 L CA 0.371 55.306 54.840 0.158 0.000 0.881 5 L CB -0.740 41.377 42.059 0.097 0.000 1.797 5 L HN -0.160 8.158 8.230 0.147 0.000 0.957 6 W N -3.531 117.777 121.300 0.013 0.000 8.176 6 W HA -0.429 4.238 4.660 0.012 0.000 0.418 6 W C -0.309 176.213 176.519 0.006 0.000 1.650 6 W CA 0.888 58.239 57.345 0.010 0.000 1.299 6 W CB -1.969 27.495 29.460 0.008 0.000 2.872 6 W HN 0.177 8.733 8.180 0.661 0.021 1.743 7 Q N -2.612 117.281 119.800 0.154 0.000 2.833 7 Q HA 0.239 4.620 4.340 0.068 0.000 0.340 7 Q C -1.596 174.431 176.000 0.044 0.000 0.800 7 Q CA -1.841 54.013 55.803 0.085 0.000 0.821 7 Q CB 3.397 32.189 28.738 0.089 0.000 1.340 7 Q HN -0.644 7.703 8.270 0.146 0.010 0.515 8 R N 0.659 121.177 120.500 0.031 0.000 2.370 8 R HA 0.108 4.453 4.340 0.009 0.000 0.309 8 R C -1.200 175.116 176.300 0.026 0.000 1.059 8 R CA -1.361 54.750 56.100 0.018 0.000 0.981 8 R CB -0.717 29.590 30.300 0.011 0.000 0.972 8 R HN 0.220 8.510 8.270 0.032 0.000 0.437 9 P HA 0.064 4.507 4.420 0.038 0.000 0.237 9 P C -1.678 175.636 177.300 0.023 0.000 1.788 9 P CA -0.706 62.413 63.100 0.031 0.000 1.061 9 P CB -0.996 30.724 31.700 0.033 0.000 1.967 10 L N 2.639 123.874 121.223 0.021 0.000 2.418 10 L HA 0.559 5.160 4.340 0.012 -0.253 0.265 10 L C 0.321 177.201 176.870 0.017 0.000 1.143 10 L CA -0.378 54.471 54.840 0.015 0.000 0.809 10 L CB 1.928 43.993 42.059 0.011 0.000 1.124 10 L HN -0.308 7.895 8.230 0.023 0.041 0.456 11 V N -3.055 116.867 119.914 0.013 0.000 2.733 11 V HA 0.421 4.550 4.120 0.015 0.000 0.306 11 V C -1.072 175.026 176.094 0.007 0.000 1.084 11 V CA -2.190 60.118 62.300 0.015 0.000 0.905 11 V CB 3.411 35.248 31.823 0.023 0.000 1.010 11 V HN 0.493 8.588 8.190 0.010 0.101 0.424 12 T N 8.547 123.102 114.554 0.002 0.000 2.754 12 T HA 0.034 4.546 4.350 -0.006 -0.165 0.282 12 T C 0.552 175.248 174.700 -0.006 0.000 0.923 12 T CA 1.116 63.212 62.100 -0.005 0.000 1.164 12 T CB -1.027 67.836 68.868 -0.010 0.000 0.873 12 T HN 0.341 8.582 8.240 0.003 0.000 0.537 13 I N 1.470 122.036 120.570 -0.007 0.000 2.566 13 I HA 0.755 5.220 4.170 -0.000 -0.295 0.303 13 I C -1.240 174.868 176.117 -0.015 0.000 0.983 13 I CA -2.135 59.161 61.300 -0.006 0.000 1.235 13 I CB 2.484 40.481 38.000 -0.005 0.000 1.386 13 I HN 0.003 8.208 8.210 -0.008 0.000 0.494 14 K N 4.928 125.320 120.400 -0.014 0.000 2.478 14 K HA 0.601 5.176 4.320 -0.024 -0.269 0.236 14 K C -0.946 175.640 176.600 -0.023 0.000 1.021 14 K CA -1.551 54.724 56.287 -0.020 0.000 1.010 14 K CB 1.317 33.806 32.500 -0.017 0.000 1.331 14 K HN -0.210 8.029 8.250 -0.007 0.007 0.470 15 I N 4.967 125.515 120.570 -0.036 0.000 2.339 15 I HA 0.135 4.454 4.170 -0.036 -0.171 0.290 15 I C 0.583 176.659 176.117 -0.067 0.000 0.994 15 I CA -1.116 60.154 61.300 -0.050 0.000 1.191 15 I CB 1.452 39.412 38.000 -0.067 0.000 1.343 15 I HN -0.379 7.807 8.210 -0.040 0.000 0.458 16 G N 8.990 117.755 108.800 -0.057 0.000 2.350 16 G HA2 -0.295 3.640 3.960 -0.041 0.000 0.298 16 G HA3 -0.295 3.610 3.960 -0.091 0.000 0.298 16 G C 0.349 175.221 174.900 -0.047 0.000 1.037 16 G CA 0.521 45.585 45.100 -0.060 0.000 1.074 16 G HN 0.776 9.041 8.290 -0.041 0.000 0.511 17 G N -1.738 107.043 108.800 -0.032 0.000 2.212 17 G HA2 -0.350 3.597 3.960 -0.021 0.000 0.267 17 G HA3 -0.350 3.596 3.960 -0.023 0.000 0.267 17 G C -0.176 174.705 174.900 -0.032 0.000 1.002 17 G CA 0.412 45.496 45.100 -0.027 0.000 0.729 17 G HN 0.290 8.564 8.290 -0.027 0.000 0.517 18 Q N -1.597 118.178 119.800 -0.042 0.000 2.252 18 Q HA 0.242 4.559 4.340 -0.038 0.000 0.256 18 Q C -1.638 174.340 176.000 -0.037 0.000 1.020 18 Q CA -1.636 54.141 55.803 -0.044 0.000 0.913 18 Q CB 2.739 31.440 28.738 -0.062 0.000 1.286 18 Q HN -0.310 7.732 8.270 -0.046 0.201 0.480 19 L N -0.908 120.295 121.223 -0.034 0.000 2.543 19 L HA 0.943 5.566 4.340 -0.027 -0.299 0.265 19 L C -0.837 176.018 176.870 -0.026 0.000 0.945 19 L CA -0.876 53.947 54.840 -0.028 0.000 0.869 19 L CB 3.635 45.680 42.059 -0.023 0.000 1.294 19 L HN 0.160 8.369 8.230 -0.035 0.000 0.405 20 K N 1.689 122.075 120.400 -0.024 0.000 2.548 20 K HA 0.330 4.638 4.320 -0.020 0.000 0.282 20 K C -2.003 174.587 176.600 -0.016 0.000 1.006 20 K CA -1.903 54.371 56.287 -0.022 0.000 0.892 20 K CB 4.559 37.042 32.500 -0.027 0.000 1.499 20 K HN 0.135 8.371 8.250 -0.023 0.000 0.433 21 E N -0.619 119.574 120.200 -0.013 0.000 2.290 21 E HA -0.088 4.259 4.350 -0.005 0.000 0.277 21 E C -1.399 175.197 176.600 -0.007 0.000 1.035 21 E CA -0.310 56.085 56.400 -0.007 0.000 0.873 21 E CB 0.336 30.032 29.700 -0.005 0.000 1.029 21 E HN 0.288 8.640 8.360 -0.014 0.000 0.419 22 A N 4.581 127.399 122.820 -0.003 0.000 2.271 22 A HA 0.474 4.948 4.320 -0.005 -0.157 0.317 22 A C -1.801 175.785 177.584 0.002 0.000 1.245 22 A CA -1.717 50.319 52.037 -0.001 0.000 0.857 22 A CB 2.171 21.172 19.000 0.002 0.000 1.175 22 A HN 0.324 8.371 8.150 -0.000 0.103 0.512 23 L N 5.500 126.723 121.223 -0.000 0.000 2.454 23 L HA 0.140 4.482 4.340 0.004 0.000 0.284 23 L C -1.013 175.859 176.870 0.004 0.000 1.139 23 L CA -1.159 53.681 54.840 0.001 0.000 0.911 23 L CB 0.545 42.602 42.059 -0.004 0.000 1.262 23 L HN 0.127 8.355 8.230 -0.003 0.000 0.453 24 L N 8.019 129.248 121.223 0.009 0.000 2.894 24 L HA -0.224 4.124 4.340 0.013 0.000 0.286 24 L C -0.703 176.172 176.870 0.007 0.000 1.077 24 L CA 1.143 55.990 54.840 0.012 0.000 1.070 24 L CB -0.725 41.346 42.059 0.019 0.000 1.470 24 L HN -0.182 8.055 8.230 0.011 0.000 0.452 25 D N 6.047 126.450 120.400 0.005 0.000 2.505 25 D HA 0.207 4.844 4.640 -0.005 0.000 0.242 25 D C 0.238 176.540 176.300 0.003 0.000 1.136 25 D CA -2.202 51.798 54.000 -0.001 0.000 0.954 25 D CB 0.358 41.155 40.800 -0.005 0.000 1.002 25 D HN -0.217 8.234 8.370 0.006 -0.077 0.512 26 T N 4.574 119.133 114.554 0.008 0.000 3.025 26 T HA -0.169 4.191 4.350 0.016 0.000 0.270 26 T C 1.063 175.767 174.700 0.007 0.000 1.126 26 T CA 2.364 64.472 62.100 0.014 0.000 1.105 26 T CB -0.374 68.510 68.868 0.027 0.000 0.884 26 T HN -0.066 8.178 8.240 0.008 0.000 0.522 27 G N 0.980 109.778 108.800 -0.004 0.000 2.402 27 G HA2 -0.167 3.786 3.960 -0.012 0.000 0.216 27 G HA3 -0.167 3.781 3.960 -0.021 0.000 0.216 27 G C -0.664 174.230 174.900 -0.010 0.000 1.162 27 G CA 0.026 45.118 45.100 -0.012 0.000 0.777 27 G HN -0.575 7.811 8.290 -0.007 -0.100 0.539 28 A N 0.485 123.300 122.820 -0.008 0.000 2.386 28 A HA -0.004 4.309 4.320 -0.011 0.000 0.246 28 A C -0.676 176.910 177.584 0.003 0.000 1.089 28 A CA -0.331 51.703 52.037 -0.005 0.000 0.790 28 A CB 1.063 20.060 19.000 -0.004 0.000 1.042 28 A HN -0.643 7.643 8.150 -0.008 -0.141 0.497 29 D N -2.631 117.773 120.400 0.006 0.000 2.367 29 D HA -0.032 4.615 4.640 0.012 0.000 0.207 29 D C -0.273 176.037 176.300 0.018 0.000 1.034 29 D CA 1.853 55.860 54.000 0.013 0.000 0.861 29 D CB 0.727 41.535 40.800 0.014 0.000 0.943 29 D HN 0.321 8.694 8.370 0.005 0.000 0.515 30 D N -3.669 116.742 120.400 0.019 0.000 2.732 30 D HA 0.190 4.967 4.640 0.027 -0.121 0.292 30 D C -1.402 174.912 176.300 0.023 0.000 1.135 30 D CA -0.860 53.155 54.000 0.025 0.000 1.071 30 D CB 3.654 44.473 40.800 0.033 0.000 1.457 30 D HN -0.493 7.847 8.370 0.015 0.039 0.547 31 T N 4.029 118.600 114.554 0.029 0.000 3.029 31 T HA 0.283 4.873 4.350 0.017 -0.230 0.346 31 T C -0.600 174.115 174.700 0.024 0.000 1.211 31 T CA -0.390 61.724 62.100 0.023 0.000 1.009 31 T CB -0.625 68.258 68.868 0.025 0.000 1.084 31 T HN -0.091 8.119 8.240 0.037 0.052 0.536 32 V N 6.581 126.505 119.914 0.017 0.000 3.319 32 V HA -0.079 4.166 4.120 0.026 -0.109 0.303 32 V C -1.202 174.894 176.094 0.003 0.000 1.094 32 V CA -0.448 61.860 62.300 0.015 0.000 1.106 32 V CB 1.127 32.955 31.823 0.007 0.000 1.099 32 V HN 0.098 8.295 8.190 0.012 0.000 0.476 33 L N 0.722 121.942 121.223 -0.004 0.000 2.705 33 L HA 0.202 4.720 4.340 -0.020 -0.190 0.260 33 L C -2.213 174.638 176.870 -0.031 0.000 0.921 33 L CA -0.209 54.618 54.840 -0.022 0.000 0.948 33 L CB 4.621 46.659 42.059 -0.034 0.000 1.427 33 L HN 0.417 8.647 8.230 0.000 0.000 0.432 34 E N 4.517 124.699 120.200 -0.031 0.000 2.521 34 E HA -0.335 4.286 4.350 -0.027 -0.288 0.270 34 E C -0.297 176.272 176.600 -0.051 0.000 1.082 34 E CA 1.453 57.833 56.400 -0.034 0.000 0.997 34 E CB 0.705 30.386 29.700 -0.031 0.000 0.990 34 E HN -0.073 8.363 8.360 -0.027 -0.093 0.458 35 E N 1.301 121.471 120.200 -0.051 0.000 2.534 35 E HA -0.268 4.031 4.350 -0.085 0.000 0.264 35 E C -1.219 175.330 176.600 -0.086 0.000 0.981 35 E CA 2.362 58.719 56.400 -0.071 0.000 0.948 35 E CB 0.754 30.419 29.700 -0.057 0.000 0.934 35 E HN -0.181 8.155 8.360 -0.039 0.000 0.459 36 M N 0.415 119.942 119.600 -0.122 0.000 3.644 36 M HA 0.293 4.716 4.480 -0.095 0.000 0.311 36 M C -2.245 173.952 176.300 -0.171 0.000 1.411 36 M CA -0.132 55.091 55.300 -0.128 0.000 0.878 36 M CB 2.661 35.184 32.600 -0.129 0.000 1.848 36 M HN -0.249 7.953 8.290 -0.147 0.000 0.502 37 S N 1.807 117.414 115.700 -0.156 0.000 2.415 37 S HA 0.232 4.611 4.470 -0.152 0.000 0.313 37 S C -0.821 173.634 174.600 -0.241 0.000 1.067 37 S CA -0.977 57.127 58.200 -0.159 0.000 1.099 37 S CB -0.215 62.932 63.200 -0.089 0.000 0.991 37 S HN 0.158 8.392 8.310 -0.127 0.000 0.491 38 L N 4.765 125.739 121.223 -0.416 0.000 2.416 38 L HA 0.410 4.501 4.340 -0.414 0.000 0.263 38 L C -1.049 175.686 176.870 -0.226 0.000 1.065 38 L CA -2.598 51.892 54.840 -0.583 0.000 0.798 38 L CB 0.548 41.539 42.059 -1.780 0.000 1.267 38 L HN -0.018 7.951 8.230 -0.435 0.000 0.467 39 P HA 0.139 4.598 4.420 0.065 0.000 0.220 39 P C -0.289 177.181 177.300 0.284 0.000 1.778 39 P CA -0.644 62.512 63.100 0.093 0.000 0.912 39 P CB -1.865 29.884 31.700 0.082 0.000 1.861 40 G N 3.021 112.084 108.800 0.438 0.000 2.586 40 G HA2 -0.521 4.011 3.960 0.955 0.000 0.308 40 G HA3 -0.521 3.677 3.960 0.397 0.000 0.308 40 G C -1.126 174.163 174.900 0.649 0.000 1.317 40 G CA -0.318 45.173 45.100 0.651 0.000 0.922 40 G HN -0.500 7.890 8.290 0.313 0.088 0.551 41 R N -2.525 118.146 120.500 0.285 0.000 2.730 41 R HA -0.283 4.000 4.340 -0.096 0.000 0.290 41 R C -1.243 175.103 176.300 0.077 0.000 0.964 41 R CA 1.114 57.258 56.100 0.073 0.000 0.782 41 R CB -1.317 29.058 30.300 0.125 0.000 2.060 41 R HN 0.226 8.596 8.270 0.167 0.000 0.503 42 W N -3.686 117.464 121.300 -0.250 0.000 2.874 42 W HA 0.462 5.000 4.660 -0.347 -0.086 0.403 42 W C -2.226 174.110 176.519 -0.305 0.000 1.144 42 W CA -1.510 55.549 57.345 -0.478 0.000 1.175 42 W CB 1.632 30.254 29.460 -1.397 0.000 1.483 42 W HN -0.421 7.282 8.180 -0.795 0.000 0.591 43 K N -1.404 119.060 120.400 0.107 0.000 2.502 43 K HA 0.496 4.633 4.320 -0.305 0.000 0.257 43 K C -2.792 174.016 176.600 0.347 0.000 0.938 43 K CA -3.192 53.104 56.287 0.015 0.000 0.819 43 K CB 3.099 35.579 32.500 -0.032 0.000 1.333 43 K HN -0.294 8.089 8.250 0.220 0.000 0.434 44 P HA 0.212 4.878 4.420 0.412 0.000 0.280 44 P C -1.051 176.338 177.300 0.150 0.000 1.244 44 P CA -0.624 62.667 63.100 0.318 0.000 0.784 44 P CB 0.491 32.350 31.700 0.265 0.000 0.913 45 K N 1.626 122.099 120.400 0.123 0.000 2.454 45 K HA 0.346 4.710 4.320 0.073 0.000 0.279 45 K C -2.097 174.553 176.600 0.083 0.000 1.020 45 K CA -0.731 55.607 56.287 0.086 0.000 0.850 45 K CB 2.874 35.421 32.500 0.078 0.000 1.529 45 K HN 0.559 8.886 8.250 0.128 0.000 0.390 46 M N -1.507 118.145 119.600 0.088 0.000 2.322 46 M HA 0.510 5.191 4.480 0.099 -0.141 0.285 46 M C -1.237 175.151 176.300 0.146 0.000 1.119 46 M CA -0.566 54.803 55.300 0.114 0.000 0.953 46 M CB 3.568 36.240 32.600 0.120 0.000 1.701 46 M HN -0.009 8.332 8.290 0.085 0.000 0.479 47 I N -1.974 118.671 120.570 0.126 0.000 2.488 47 I HA 0.455 4.690 4.170 0.109 0.000 0.299 47 I C -1.420 174.740 176.117 0.072 0.000 0.984 47 I CA -1.653 59.704 61.300 0.094 0.000 1.250 47 I CB 2.186 40.204 38.000 0.031 0.000 1.389 47 I HN 0.402 8.673 8.210 0.102 0.000 0.488 48 G N 1.951 110.728 108.800 -0.039 0.000 2.588 48 G HA2 0.317 3.783 3.960 -1.053 0.000 0.312 48 G HA3 0.317 3.704 3.960 -0.954 0.000 0.312 48 G C -1.494 173.090 174.900 -0.527 0.000 1.257 48 G CA -0.700 43.976 45.100 -0.706 0.000 0.994 48 G HN 0.106 8.409 8.290 0.021 0.000 0.498 49 G N 3.131 111.653 108.800 -0.463 0.000 3.392 49 G HA2 0.273 4.095 3.960 -0.229 0.000 0.185 49 G HA3 0.273 4.124 3.960 -0.182 0.000 0.185 49 G C -0.958 173.792 174.900 -0.250 0.000 1.206 49 G CA -0.462 44.477 45.100 -0.267 0.000 0.776 49 G HN -0.212 7.784 8.290 -0.490 0.000 0.697 50 I N 2.544 123.019 120.570 -0.160 0.000 2.396 50 I HA -0.079 4.021 4.170 -0.117 0.000 0.289 50 I C 0.803 176.856 176.117 -0.107 0.000 1.056 50 I CA 0.685 61.915 61.300 -0.118 0.000 1.365 50 I CB -0.318 37.635 38.000 -0.079 0.000 1.407 50 I HN 0.131 8.262 8.210 -0.131 0.000 0.509 51 G N 8.324 117.067 108.800 -0.094 0.000 2.659 51 G HA2 -0.210 3.730 3.960 -0.034 0.000 0.212 51 G HA3 -0.210 3.722 3.960 -0.047 0.000 0.212 51 G C -0.655 174.215 174.900 -0.050 0.000 1.226 51 G CA -0.472 44.595 45.100 -0.056 0.000 0.739 51 G HN 0.631 8.865 8.290 -0.095 0.000 0.528 52 G N -1.583 107.151 108.800 -0.111 0.000 2.428 52 G HA2 0.106 4.063 3.960 -0.005 0.000 0.305 52 G HA3 0.106 4.124 3.960 0.097 0.000 0.305 52 G C -3.057 171.709 174.900 -0.224 0.000 1.260 52 G CA -0.036 45.039 45.100 -0.041 0.000 0.853 52 G HN -0.843 7.287 8.290 -0.158 0.065 0.480 53 F N -0.257 119.695 119.950 0.003 0.000 2.427 53 F HA 0.765 5.488 4.527 0.005 -0.193 0.346 53 F C 0.335 176.138 175.800 0.006 0.000 1.120 53 F CA -1.727 56.276 58.000 0.005 0.000 1.033 53 F CB 1.315 40.319 39.000 0.007 0.000 1.126 53 F HN -0.071 8.601 8.300 0.620 0.000 0.462 54 I N -0.894 119.752 120.570 0.126 0.000 2.783 54 I HA 0.391 4.611 4.170 0.084 0.000 0.312 54 I C -1.545 174.625 176.117 0.088 0.000 0.988 54 I CA -2.020 59.330 61.300 0.083 0.000 1.182 54 I CB 2.567 40.588 38.000 0.034 0.000 1.368 54 I HN 0.379 8.632 8.210 0.072 0.000 0.511 55 K N 3.139 123.577 120.400 0.063 0.000 2.213 55 K HA 0.409 4.909 4.320 0.073 -0.137 0.270 55 K C -0.726 175.895 176.600 0.036 0.000 1.002 55 K CA -0.479 55.842 56.287 0.057 0.000 0.868 55 K CB 1.006 33.536 32.500 0.050 0.000 1.093 55 K HN 0.060 8.340 8.250 0.051 0.000 0.454 56 V N -2.127 117.811 119.914 0.040 0.000 3.158 56 V HA 0.672 4.960 4.120 -0.004 -0.171 0.311 56 V C -1.446 174.658 176.094 0.016 0.000 1.181 56 V CA -3.717 58.595 62.300 0.020 0.000 1.054 56 V CB 4.201 36.044 31.823 0.034 0.000 1.085 56 V HN 0.397 8.511 8.190 0.058 0.110 0.446 57 R N -1.184 119.304 120.500 -0.020 0.000 2.320 57 R HA 0.412 4.955 4.340 0.067 -0.163 0.319 57 R C -0.265 176.038 176.300 0.006 0.000 0.969 57 R CA -1.736 54.314 56.100 -0.084 0.000 0.857 57 R CB 0.508 30.425 30.300 -0.639 0.000 1.160 57 R HN 0.033 8.296 8.270 0.002 0.008 0.491 58 Q N 6.348 126.191 119.800 0.071 0.000 2.364 58 Q HA -0.269 4.135 4.340 0.106 0.000 0.263 58 Q C -1.008 175.027 176.000 0.058 0.000 1.276 58 Q CA 0.399 56.252 55.803 0.082 0.000 0.923 58 Q CB -0.174 28.608 28.738 0.074 0.000 1.477 58 Q HN 0.175 8.511 8.270 0.110 0.000 0.484 59 Y N 8.447 128.819 120.300 0.120 0.000 2.627 59 Y HA 0.085 4.786 4.550 0.253 0.000 0.347 59 Y C -0.726 175.234 175.900 0.100 0.000 1.099 59 Y CA -0.242 57.943 58.100 0.142 0.000 1.408 59 Y CB -0.207 38.289 38.460 0.060 0.000 1.247 59 Y HN -0.093 8.266 8.280 0.309 0.106 0.506 60 D N 4.452 124.963 120.400 0.184 0.000 2.351 60 D HA 0.067 4.778 4.640 0.117 0.000 0.251 60 D C -0.682 175.697 176.300 0.131 0.000 1.137 60 D CA 1.032 55.108 54.000 0.127 0.000 0.879 60 D CB 0.694 41.542 40.800 0.079 0.000 1.181 60 D HN -0.061 8.393 8.370 0.139 0.000 0.448 61 Q N -0.773 119.089 119.800 0.105 0.000 2.367 61 Q HA -0.373 4.007 4.340 0.068 0.000 0.292 61 Q C -1.490 174.568 176.000 0.097 0.000 1.368 61 Q CA 0.723 56.579 55.803 0.087 0.000 0.683 61 Q CB -0.560 28.226 28.738 0.079 0.000 1.061 61 Q HN 0.536 8.862 8.270 0.093 0.000 0.362 62 I N -0.414 120.207 120.570 0.086 0.000 2.382 62 I HA 0.115 4.322 4.170 0.062 0.000 0.286 62 I C -1.278 174.860 176.117 0.035 0.000 1.002 62 I CA -3.358 57.979 61.300 0.061 0.000 1.135 62 I CB 1.114 39.146 38.000 0.054 0.000 1.288 62 I HN 0.063 8.401 8.210 0.080 -0.079 0.448 63 L N 9.090 130.328 121.223 0.026 0.000 2.574 63 L HA -0.022 4.334 4.340 0.027 0.000 0.281 63 L C -1.612 175.264 176.870 0.011 0.000 1.212 63 L CA 0.121 54.974 54.840 0.021 0.000 1.082 63 L CB -1.368 40.701 42.059 0.018 0.000 1.362 63 L HN 0.625 8.871 8.230 0.027 0.000 0.451 64 I N 6.997 127.577 120.570 0.015 0.000 2.312 64 I HA 0.093 4.453 4.170 -0.002 -0.192 0.291 64 I C -1.799 174.330 176.117 0.019 0.000 1.031 64 I CA -1.577 59.728 61.300 0.009 0.000 1.293 64 I CB 0.943 38.949 38.000 0.010 0.000 1.403 64 I HN 0.100 8.235 8.210 0.023 0.088 0.484 65 E N 10.458 130.666 120.200 0.013 0.000 2.105 65 E HA 0.228 4.809 4.350 0.040 -0.206 0.285 65 E C -1.249 175.365 176.600 0.024 0.000 1.055 65 E CA -0.954 55.459 56.400 0.022 0.000 0.843 65 E CB 1.172 30.874 29.700 0.003 0.000 1.067 65 E HN -0.267 8.034 8.360 0.002 0.060 0.398 66 I N 7.112 127.714 120.570 0.053 0.000 2.378 66 I HA 0.193 4.381 4.170 0.031 0.000 0.291 66 I C -0.068 176.101 176.117 0.086 0.000 0.992 66 I CA -0.006 61.326 61.300 0.055 0.000 1.154 66 I CB 2.799 40.833 38.000 0.057 0.000 1.315 66 I HN 0.208 8.464 8.210 0.077 0.000 0.448 67 C N 9.186 128.512 119.300 0.043 0.000 4.424 67 C HA -0.254 4.209 4.460 0.005 0.000 0.304 67 C C 0.271 175.161 174.990 -0.167 0.000 1.344 67 C CA 0.403 59.440 59.018 0.032 0.000 2.033 67 C CB -1.787 26.068 27.740 0.192 0.000 1.264 67 C HN 1.018 9.261 8.230 0.023 0.000 0.750 68 G N -1.184 107.514 108.800 -0.171 0.000 2.269 68 G HA2 -0.416 3.589 3.960 -0.159 0.000 0.277 68 G HA3 -0.416 3.346 3.960 -0.329 0.000 0.277 68 G C -1.334 173.305 174.900 -0.436 0.000 1.008 68 G CA 0.857 45.789 45.100 -0.279 0.000 0.774 68 G HN 0.297 8.535 8.290 -0.085 0.000 0.511 69 H N -0.495 118.577 119.070 0.003 0.000 2.547 69 H HA 0.167 4.725 4.556 0.003 0.000 0.342 69 H C -1.399 173.931 175.328 0.004 0.000 1.048 69 H CA -1.168 54.882 56.048 0.004 0.000 1.204 69 H CB 2.190 31.955 29.762 0.005 0.000 1.493 69 H HN -0.806 7.294 8.280 -0.027 0.164 0.511 70 K N 5.641 126.115 120.400 0.122 0.000 2.382 70 K HA -0.175 4.175 4.320 0.050 0.000 0.275 70 K C -1.813 174.827 176.600 0.068 0.000 1.009 70 K CA 0.873 57.201 56.287 0.069 0.000 0.970 70 K CB 0.685 33.215 32.500 0.051 0.000 0.934 70 K HN 0.403 8.733 8.250 0.133 0.000 0.479 71 A N 2.877 125.726 122.820 0.049 0.000 2.604 71 A HA 0.230 4.572 4.320 0.037 0.000 0.285 71 A C -1.925 175.679 177.584 0.034 0.000 1.095 71 A CA -0.624 51.438 52.037 0.040 0.000 0.842 71 A CB 2.098 21.124 19.000 0.043 0.000 1.385 71 A HN 0.248 8.422 8.150 0.041 0.000 0.404 72 I N 2.936 123.526 120.570 0.033 0.000 2.720 72 I HA 0.426 4.790 4.170 0.035 -0.173 0.287 72 I C 0.299 176.439 176.117 0.038 0.000 1.090 72 I CA -1.317 60.004 61.300 0.036 0.000 1.384 72 I CB 1.243 39.265 38.000 0.037 0.000 1.420 72 I HN -0.278 7.999 8.210 0.031 -0.048 0.575 73 G N 3.105 111.933 108.800 0.046 0.000 2.430 73 G HA2 0.232 4.220 3.960 0.046 0.000 0.300 73 G HA3 0.232 4.218 3.960 0.042 0.000 0.300 73 G C -2.098 172.842 174.900 0.068 0.000 1.330 73 G CA 0.125 45.254 45.100 0.049 0.000 0.813 73 G HN -0.270 8.144 8.290 0.052 -0.092 0.487 74 T N 3.550 118.144 114.554 0.068 0.000 2.747 74 T HA 0.358 5.029 4.350 0.119 -0.250 0.301 74 T C -0.550 174.206 174.700 0.094 0.000 0.952 74 T CA -0.271 61.885 62.100 0.092 0.000 0.983 74 T CB -0.663 68.250 68.868 0.076 0.000 0.930 74 T HN 0.276 8.549 8.240 0.055 0.000 0.494 75 V N 8.162 128.151 119.914 0.126 0.000 2.348 75 V HA 0.501 4.916 4.120 0.064 -0.257 0.270 75 V C -0.177 176.007 176.094 0.151 0.000 1.037 75 V CA -2.249 60.109 62.300 0.097 0.000 0.872 75 V CB -0.617 31.231 31.823 0.042 0.000 1.002 75 V HN 0.341 8.632 8.190 0.168 0.000 0.464 76 L N 9.757 131.042 121.223 0.102 0.000 2.342 76 L HA 0.029 4.576 4.340 0.143 -0.121 0.285 76 L C -0.753 176.160 176.870 0.072 0.000 1.095 76 L CA -0.053 54.849 54.840 0.103 0.000 0.843 76 L CB -0.507 41.590 42.059 0.063 0.000 1.201 76 L HN 0.248 8.417 8.230 0.071 0.103 0.445 77 V N 4.790 124.765 119.914 0.100 0.000 2.368 77 V HA 0.721 5.086 4.120 -0.025 -0.260 0.266 77 V C 0.676 176.753 176.094 -0.028 0.000 1.045 77 V CA -1.269 61.032 62.300 0.002 0.000 0.899 77 V CB -0.801 30.994 31.823 -0.047 0.000 1.006 77 V HN -0.394 7.857 8.190 0.212 0.066 0.470 78 G N 7.108 115.893 108.800 -0.026 0.000 2.870 78 G HA2 0.471 4.406 3.960 -0.033 0.000 0.299 78 G HA3 0.471 4.571 3.960 -0.005 -0.143 0.299 78 G C -2.608 172.280 174.900 -0.020 0.000 1.324 78 G CA -0.155 44.932 45.100 -0.021 0.000 0.808 78 G HN 0.167 8.442 8.290 -0.024 0.000 0.535 79 P HA 0.150 4.562 4.420 -0.014 0.000 0.235 79 P C -1.617 175.678 177.300 -0.007 0.000 1.725 79 P CA -0.890 62.205 63.100 -0.008 0.000 0.894 79 P CB -1.128 30.573 31.700 0.001 0.000 1.704 80 T N 2.686 117.234 114.554 -0.011 0.000 2.856 80 T HA 0.202 4.546 4.350 -0.010 0.000 0.292 80 T C -1.130 173.561 174.700 -0.015 0.000 0.980 80 T CA -3.324 58.769 62.100 -0.012 0.000 1.091 80 T CB 1.419 70.280 68.868 -0.012 0.000 0.936 80 T HN -0.499 7.620 8.240 -0.014 0.112 0.503 81 P HA 0.234 4.646 4.420 -0.014 0.000 0.256 81 P C -1.496 175.796 177.300 -0.014 0.000 1.335 81 P CA -0.293 62.799 63.100 -0.014 0.000 0.808 81 P CB -0.245 31.448 31.700 -0.012 0.000 1.305 82 V N -1.881 118.024 119.914 -0.015 0.000 3.264 82 V HA 0.007 4.118 4.120 -0.014 0.000 0.294 82 V C -2.091 173.994 176.094 -0.015 0.000 1.429 82 V CA -1.326 60.965 62.300 -0.014 0.000 1.053 82 V CB 4.421 36.236 31.823 -0.013 0.000 1.128 82 V HN -0.858 7.208 8.190 -0.016 0.115 0.452 83 N N 4.263 122.955 118.700 -0.014 0.000 2.645 83 N HA 0.185 4.916 4.740 -0.016 0.000 0.233 83 N C -1.491 174.014 175.510 -0.007 0.000 1.058 83 N CA -0.991 52.051 53.050 -0.013 0.000 0.942 83 N CB -0.098 38.379 38.487 -0.016 0.000 1.210 83 N HN 0.144 8.517 8.380 -0.012 0.000 0.512 84 I N 3.035 123.601 120.570 -0.006 0.000 2.471 84 I HA -0.083 4.085 4.170 -0.003 0.000 0.286 84 I C -0.635 175.484 176.117 0.003 0.000 1.079 84 I CA -0.975 60.324 61.300 -0.003 0.000 1.398 84 I CB -0.252 37.745 38.000 -0.004 0.000 1.403 84 I HN -0.318 7.820 8.210 -0.007 0.068 0.530 85 I N 7.288 127.861 120.570 0.006 0.000 2.361 85 I HA 0.175 4.353 4.170 0.013 0.000 0.282 85 I C -0.410 175.714 176.117 0.012 0.000 1.075 85 I CA -2.000 59.306 61.300 0.011 0.000 1.205 85 I CB -0.579 37.429 38.000 0.013 0.000 1.406 85 I HN -0.315 7.897 8.210 0.004 0.000 0.481 86 G N 4.807 113.615 108.800 0.013 0.000 2.494 86 G HA2 0.229 4.495 3.960 0.010 0.000 0.270 86 G HA3 0.229 4.369 3.960 0.013 -0.173 0.270 86 G C 0.489 175.399 174.900 0.016 0.000 1.423 86 G CA -0.554 44.553 45.100 0.013 0.000 1.055 86 G HN -0.277 8.010 8.290 0.015 0.012 0.536 87 R N -0.545 119.965 120.500 0.016 0.000 2.081 87 R HA -0.341 4.010 4.340 0.018 0.000 0.235 87 R C 2.090 178.401 176.300 0.019 0.000 1.131 87 R CA 2.317 58.427 56.100 0.017 0.000 0.960 87 R CB -0.502 29.808 30.300 0.017 0.000 0.856 87 R HN -0.294 7.985 8.270 0.015 0.000 0.436 88 N N -1.077 117.635 118.700 0.021 0.000 2.182 88 N HA -0.288 4.466 4.740 0.023 0.000 0.192 88 N C 1.396 176.920 175.510 0.024 0.000 1.007 88 N CA 2.939 56.004 53.050 0.024 0.000 0.873 88 N CB -0.775 37.730 38.487 0.030 0.000 0.998 88 N HN -0.184 8.095 8.380 0.021 0.114 0.436 89 L N -2.132 119.105 121.223 0.023 0.000 2.537 89 L HA 0.217 4.572 4.340 0.024 0.000 0.224 89 L C 0.594 177.475 176.870 0.019 0.000 1.065 89 L CA 0.586 55.439 54.840 0.022 0.000 0.860 89 L CB 0.429 42.502 42.059 0.023 0.000 1.086 89 L HN -0.646 7.458 8.230 0.022 0.139 0.482 90 L N -1.475 119.759 121.223 0.017 0.000 2.622 90 L HA -0.215 4.134 4.340 0.015 0.000 0.233 90 L C 1.425 178.302 176.870 0.010 0.000 1.156 90 L CA 2.846 57.695 54.840 0.015 0.000 0.866 90 L CB -0.774 41.296 42.059 0.017 0.000 0.980 90 L HN -0.084 8.047 8.230 0.018 0.110 0.448 91 T N -4.574 109.987 114.554 0.011 0.000 3.014 91 T HA 0.035 4.388 4.350 0.004 0.000 0.250 91 T C 1.059 175.762 174.700 0.004 0.000 1.060 91 T CA 1.465 63.569 62.100 0.007 0.000 1.040 91 T CB -0.024 68.850 68.868 0.010 0.000 0.971 91 T HN -0.130 8.029 8.240 0.014 0.090 0.497 92 Q N 0.862 120.667 119.800 0.008 0.000 2.165 92 Q HA -0.017 4.326 4.340 0.004 0.000 0.197 92 Q C 1.635 177.632 176.000 -0.004 0.000 0.952 92 Q CA 2.164 57.971 55.803 0.006 0.000 0.848 92 Q CB 0.969 29.716 28.738 0.016 0.000 0.931 92 Q HN -0.545 7.611 8.270 0.012 0.122 0.470 93 I N -7.803 112.766 120.570 -0.002 0.000 3.564 93 I HA 0.117 4.266 4.170 -0.036 0.000 0.294 93 I C 0.041 176.137 176.117 -0.035 0.000 1.289 93 I CA -0.065 61.223 61.300 -0.020 0.000 1.325 93 I CB 0.147 38.149 38.000 0.002 0.000 1.039 93 I HN -0.742 7.471 8.210 0.006 0.000 0.474 94 G N -0.152 108.635 108.800 -0.022 0.000 2.272 94 G HA2 -0.376 3.574 3.960 -0.017 0.000 0.280 94 G HA3 -0.376 3.563 3.960 -0.035 0.000 0.280 94 G C -0.362 174.527 174.900 -0.019 0.000 1.067 94 G CA 0.057 45.142 45.100 -0.024 0.000 0.902 94 G HN -0.155 7.940 8.290 -0.013 0.187 0.500 95 A N -0.420 122.396 122.820 -0.007 0.000 2.371 95 A HA 0.089 4.407 4.320 -0.002 0.000 0.257 95 A C -1.287 176.296 177.584 -0.001 0.000 1.089 95 A CA 0.519 52.556 52.037 0.000 0.000 0.794 95 A CB 1.261 20.268 19.000 0.012 0.000 1.029 95 A HN -0.339 7.708 8.150 -0.003 0.101 0.488 96 T N -1.561 112.992 114.554 -0.001 0.000 2.991 96 T HA 0.049 4.394 4.350 -0.007 0.000 0.303 96 T C -0.835 173.862 174.700 -0.005 0.000 1.015 96 T CA -0.717 61.375 62.100 -0.013 0.000 1.007 96 T CB 1.990 70.837 68.868 -0.035 0.000 1.034 96 T HN -0.201 8.040 8.240 0.002 0.000 0.446 97 L N 5.633 126.863 121.223 0.013 0.000 2.302 97 L HA 0.136 4.535 4.340 0.099 0.000 0.285 97 L C -1.104 175.682 176.870 -0.140 0.000 1.090 97 L CA -0.203 54.686 54.840 0.082 0.000 0.866 97 L CB -0.202 42.006 42.059 0.249 0.000 1.244 97 L HN 0.282 8.522 8.230 0.016 0.000 0.435 98 N N 4.720 123.314 118.700 -0.177 0.000 2.408 98 N HA 0.311 4.555 4.740 -0.827 0.000 0.280 98 N C -1.446 173.882 175.510 -0.303 0.000 1.002 98 N CA -0.416 52.367 53.050 -0.445 0.000 0.907 98 N CB 1.415 39.771 38.487 -0.218 0.000 1.161 98 N HN -0.162 8.192 8.380 -0.043 0.000 0.488 99 F N 0.000 119.952 119.950 0.004 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 58.003 58.000 0.005 0.000 1.383 99 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 99 F HN 0.000 7.393 8.300 -1.512 0.000 0.574