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 2l2q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGSMNILLV CGAGMSTSML VQRIEKYAKS KNINATIEAI AETRLSEVVD DATA SEQUENCE RFDVVLLAPQ SRFNKKRLEE ITKPKGIPIE IINTIDYGTM NGEKVLQLAI DATA SEQUENCE NAFNNKSSV 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 3.969 3.960 0.016 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 P HA 0.186 4.611 4.420 0.007 0.000 0.264 2 P C -1.016 176.293 177.300 0.015 0.000 1.537 2 P CA -0.231 62.875 63.100 0.010 0.000 1.189 2 P CB -0.846 30.858 31.700 0.007 0.000 1.687 3 G N 3.309 112.120 108.800 0.018 0.000 2.672 3 G HA2 0.154 4.128 3.960 0.024 0.000 0.292 3 G HA3 0.154 4.138 3.960 0.040 0.000 0.292 3 G C -2.289 172.619 174.900 0.014 0.000 1.375 3 G CA -0.324 44.791 45.100 0.025 0.000 0.890 3 G HN -0.095 8.204 8.290 0.015 0.000 0.476 4 S N -0.978 114.724 115.700 0.005 0.000 2.661 4 S HA 0.361 4.963 4.470 -0.022 -0.145 0.268 4 S C -1.954 172.592 174.600 -0.090 0.000 1.162 4 S CA -0.595 57.586 58.200 -0.031 0.000 0.817 4 S CB 2.701 65.880 63.200 -0.035 0.000 1.141 4 S HN 0.170 8.491 8.310 0.018 0.000 0.477 5 M N -0.423 119.086 119.600 -0.151 0.000 2.593 5 M HA 0.299 4.557 4.480 -0.369 0.000 0.290 5 M C -2.490 173.705 176.300 -0.174 0.000 1.244 5 M CA -0.130 54.984 55.300 -0.311 0.000 0.857 5 M CB 4.440 36.722 32.600 -0.530 0.000 1.738 5 M HN -0.017 8.211 8.290 -0.104 0.000 0.461 6 N N 1.584 120.201 118.700 -0.137 0.000 2.352 6 N HA 0.531 5.495 4.740 0.097 -0.166 0.291 6 N C -1.525 174.152 175.510 0.279 0.000 1.040 6 N CA -0.190 52.924 53.050 0.107 0.000 0.864 6 N CB 2.891 41.383 38.487 0.008 0.000 1.440 6 N HN 0.100 8.458 8.380 -0.245 -0.125 0.483 7 I N 1.676 122.390 120.570 0.240 0.000 2.404 7 I HA 0.349 4.647 4.170 -0.018 -0.139 0.293 7 I C -2.035 173.911 176.117 -0.286 0.000 0.992 7 I CA -0.856 60.448 61.300 0.007 0.000 1.149 7 I CB 2.540 40.527 38.000 -0.022 0.000 1.315 7 I HN 0.697 9.059 8.210 0.254 0.000 0.446 8 L N 6.763 127.608 121.223 -0.630 0.000 2.317 8 L HA 0.747 4.629 4.340 -0.979 -0.130 0.281 8 L C -2.396 174.249 176.870 -0.375 0.000 1.024 8 L CA -1.616 52.697 54.840 -0.877 0.000 0.810 8 L CB 3.359 44.705 42.059 -1.188 0.000 1.240 8 L HN 0.496 8.471 8.230 -0.425 0.000 0.427 9 L N 5.621 126.686 121.223 -0.264 0.000 2.362 9 L HA 0.555 4.964 4.340 -0.131 -0.148 0.275 9 L C -2.003 174.800 176.870 -0.111 0.000 0.998 9 L CA -1.095 53.662 54.840 -0.139 0.000 0.820 9 L CB 4.253 46.268 42.059 -0.073 0.000 1.270 9 L HN 0.842 8.901 8.230 -0.284 0.000 0.415 10 V N 5.518 125.376 119.914 -0.094 0.000 2.311 10 V HA 0.760 5.087 4.120 -0.065 -0.246 0.275 10 V C -0.982 175.074 176.094 -0.064 0.000 1.022 10 V CA -0.255 62.001 62.300 -0.073 0.000 0.830 10 V CB -0.256 31.523 31.823 -0.073 0.000 1.012 10 V HN 0.756 8.888 8.190 -0.097 0.000 0.452 11 C N 5.801 125.079 119.300 -0.036 0.000 4.419 11 C HA 0.121 4.555 4.460 -0.043 0.000 0.399 11 C C -0.880 174.115 174.990 0.009 0.000 1.023 11 C CA 0.754 59.759 59.018 -0.021 0.000 2.203 11 C CB 1.212 28.954 27.740 0.003 0.000 2.533 11 C HN 0.084 8.297 8.230 -0.028 0.000 0.380 12 G N 0.390 109.202 108.800 0.019 0.000 2.511 12 G HA2 0.143 4.120 3.960 0.027 0.000 0.316 12 G HA3 0.143 4.121 3.960 0.030 0.000 0.316 12 G C -2.075 172.834 174.900 0.015 0.000 1.210 12 G CA -0.666 44.448 45.100 0.024 0.000 0.969 12 G HN -0.389 7.911 8.290 0.017 0.000 0.492 13 A N -1.812 121.019 122.820 0.018 0.000 3.012 13 A HA 0.275 4.603 4.320 0.014 0.000 0.295 13 A C -0.252 177.344 177.584 0.019 0.000 1.338 13 A CA -0.491 51.555 52.037 0.016 0.000 0.981 13 A CB -0.424 18.585 19.000 0.016 0.000 1.091 13 A HN 0.011 8.173 8.150 0.020 0.000 0.602 14 G N -0.811 108.002 108.800 0.022 0.000 2.353 14 G HA2 -0.320 3.760 3.960 0.029 0.000 0.294 14 G HA3 -0.320 3.657 3.960 0.028 0.000 0.294 14 G C -0.552 174.362 174.900 0.023 0.000 1.077 14 G CA 0.474 45.590 45.100 0.026 0.000 1.098 14 G HN 0.075 8.293 8.290 0.020 0.084 0.511 15 M N -2.375 117.238 119.600 0.022 0.000 2.528 15 M HA 0.357 4.847 4.480 0.017 0.000 0.318 15 M C -0.920 175.391 176.300 0.018 0.000 1.195 15 M CA -0.918 54.394 55.300 0.019 0.000 1.000 15 M CB 1.404 34.014 32.600 0.018 0.000 1.615 15 M HN -0.542 7.762 8.290 0.023 0.000 0.469 16 S N 1.282 116.992 115.700 0.015 0.000 2.601 16 S HA 0.071 4.550 4.470 0.016 0.000 0.271 16 S C -0.384 174.223 174.600 0.012 0.000 1.305 16 S CA 0.317 58.526 58.200 0.014 0.000 1.022 16 S CB 0.498 63.705 63.200 0.012 0.000 0.940 16 S HN 0.002 8.321 8.310 0.014 0.000 0.525 17 T N 0.295 114.856 114.554 0.012 0.000 1.309 17 T HA -0.235 4.120 4.350 0.009 0.000 0.685 17 T C -1.460 173.244 174.700 0.008 0.000 0.967 17 T CA 0.798 62.904 62.100 0.009 0.000 3.630 17 T CB 0.237 69.108 68.868 0.006 0.000 2.070 17 T HN 0.081 8.329 8.240 0.013 0.000 0.393 18 S N 2.769 118.474 115.700 0.009 0.000 2.536 18 S HA 0.241 4.714 4.470 0.005 0.000 0.287 18 S C 0.840 175.440 174.600 -0.001 0.000 1.101 18 S CA -0.922 57.282 58.200 0.007 0.000 0.950 18 S CB 2.051 65.261 63.200 0.017 0.000 1.056 18 S HN -0.132 8.184 8.310 0.010 0.000 0.481 19 M N 4.644 124.236 119.600 -0.014 0.000 2.062 19 M HA -0.283 4.184 4.480 -0.023 0.000 0.259 19 M C 1.772 178.061 176.300 -0.020 0.000 1.076 19 M CA 4.334 59.616 55.300 -0.029 0.000 1.122 19 M CB -0.141 32.420 32.600 -0.065 0.000 1.312 19 M HN 0.664 8.944 8.290 -0.017 0.000 0.412 20 L N -1.694 119.519 121.223 -0.017 0.000 2.013 20 L HA -0.421 3.913 4.340 -0.010 0.000 0.212 20 L C 1.919 178.797 176.870 0.013 0.000 1.073 20 L CA 3.477 58.318 54.840 0.001 0.000 0.753 20 L CB -1.293 40.786 42.059 0.034 0.000 0.890 20 L HN -0.004 8.212 8.230 -0.024 0.000 0.432 21 V N -2.733 117.192 119.914 0.018 0.000 2.332 21 V HA -0.572 3.564 4.120 0.026 0.000 0.248 21 V C 2.026 178.135 176.094 0.024 0.000 1.055 21 V CA 4.051 66.365 62.300 0.023 0.000 1.038 21 V CB -0.801 31.036 31.823 0.024 0.000 0.651 21 V HN -0.156 8.045 8.190 0.018 0.000 0.450 22 Q N -0.706 119.105 119.800 0.017 0.000 2.002 22 Q HA -0.336 4.017 4.340 0.021 0.000 0.204 22 Q C 2.714 178.730 176.000 0.027 0.000 0.988 22 Q CA 3.382 59.196 55.803 0.018 0.000 0.843 22 Q CB -0.442 28.302 28.738 0.009 0.000 0.908 22 Q HN -0.159 7.936 8.270 0.011 0.182 0.420 23 R N -1.153 119.360 120.500 0.022 0.000 2.097 23 R HA -0.331 4.032 4.340 0.039 0.000 0.236 23 R C 2.517 178.853 176.300 0.060 0.000 1.135 23 R CA 3.223 59.343 56.100 0.032 0.000 0.934 23 R CB -0.276 30.030 30.300 0.010 0.000 0.846 23 R HN -0.131 8.145 8.270 0.010 0.000 0.431 24 I N -0.126 120.470 120.570 0.043 0.000 2.118 24 I HA -0.564 3.641 4.170 0.058 0.000 0.241 24 I C 2.188 178.365 176.117 0.100 0.000 1.070 24 I CA 4.221 65.558 61.300 0.061 0.000 1.327 24 I CB -0.542 37.478 38.000 0.032 0.000 1.034 24 I HN 0.193 8.418 8.210 0.025 0.000 0.405 25 E N -1.136 119.105 120.200 0.068 0.000 2.118 25 E HA -0.445 3.942 4.350 0.061 0.000 0.195 25 E C 2.724 179.363 176.600 0.064 0.000 0.992 25 E CA 2.941 59.377 56.400 0.060 0.000 0.804 25 E CB -0.817 28.907 29.700 0.040 0.000 0.741 25 E HN 0.213 8.493 8.360 0.051 0.111 0.458 26 K N -0.000 120.442 120.400 0.070 0.000 1.984 26 K HA -0.292 4.049 4.320 0.035 0.000 0.209 26 K C 2.190 178.838 176.600 0.079 0.000 1.046 26 K CA 3.468 59.792 56.287 0.061 0.000 0.934 26 K CB 0.069 32.605 32.500 0.059 0.000 0.717 26 K HN -0.072 8.111 8.250 0.069 0.108 0.438 27 Y N -0.100 120.201 120.300 0.002 0.000 2.114 27 Y HA -0.546 4.005 4.550 0.003 0.000 0.282 27 Y C 1.653 177.555 175.900 0.004 0.000 1.165 27 Y CA 3.647 61.749 58.100 0.003 0.000 1.148 27 Y CB -0.075 38.388 38.460 0.004 0.000 0.972 27 Y HN -0.097 8.322 8.280 0.231 0.000 0.504 28 A N -2.111 120.814 122.820 0.174 0.000 1.877 28 A HA -0.399 3.954 4.320 0.056 0.000 0.216 28 A C 1.616 179.186 177.584 -0.024 0.000 1.186 28 A CA 3.081 55.162 52.037 0.075 0.000 0.620 28 A CB -0.859 18.211 19.000 0.116 0.000 0.822 28 A HN 0.311 8.618 8.150 0.261 0.000 0.443 29 K N -2.295 118.102 120.400 -0.004 0.000 2.211 29 K HA -0.302 4.009 4.320 -0.015 0.000 0.204 29 K C 2.049 178.618 176.600 -0.052 0.000 1.047 29 K CA 2.628 58.904 56.287 -0.019 0.000 0.935 29 K CB -0.405 32.094 32.500 -0.002 0.000 0.728 29 K HN 0.087 8.240 8.250 0.029 0.114 0.452 30 S N -1.677 113.969 115.700 -0.090 0.000 2.388 30 S HA -0.048 4.375 4.470 -0.079 0.000 0.223 30 S C 1.499 175.998 174.600 -0.168 0.000 1.034 30 S CA 2.568 60.696 58.200 -0.119 0.000 0.963 30 S CB 0.365 63.486 63.200 -0.131 0.000 0.827 30 S HN -0.134 7.986 8.310 -0.090 0.137 0.481 31 K N -1.310 118.928 120.400 -0.269 0.000 2.365 31 K HA -0.097 4.079 4.320 -0.239 0.000 0.199 31 K C 0.035 176.557 176.600 -0.130 0.000 1.045 31 K CA -0.170 55.959 56.287 -0.264 0.000 0.962 31 K CB 0.226 32.469 32.500 -0.429 0.000 0.759 31 K HN -0.045 7.899 8.250 -0.328 0.109 0.469 32 N N -1.649 116.995 118.700 -0.093 0.000 2.699 32 N HA -0.371 4.346 4.740 -0.039 0.000 0.257 32 N C -1.542 173.949 175.510 -0.031 0.000 1.077 32 N CA 0.940 53.960 53.050 -0.050 0.000 0.702 32 N CB -1.584 36.877 38.487 -0.043 0.000 0.886 32 N HN -0.061 8.207 8.380 -0.104 0.050 0.549 33 I N -1.016 119.543 120.570 -0.019 0.000 2.493 33 I HA 0.079 4.250 4.170 0.002 0.000 0.298 33 I C -0.520 175.600 176.117 0.005 0.000 0.998 33 I CA -1.024 60.278 61.300 0.003 0.000 1.137 33 I CB 2.378 40.395 38.000 0.028 0.000 1.310 33 I HN -0.652 7.545 8.210 -0.023 0.000 0.445 34 N N 7.939 126.642 118.700 0.005 0.000 2.739 34 N HA 0.101 4.839 4.740 -0.004 0.000 0.266 34 N C -1.935 173.569 175.510 -0.010 0.000 1.168 34 N CA -0.184 52.865 53.050 -0.002 0.000 1.055 34 N CB -1.255 37.231 38.487 -0.002 0.000 1.393 34 N HN 0.447 8.832 8.380 0.008 0.000 0.514 35 A N 0.962 123.778 122.820 -0.006 0.000 2.609 35 A HA 0.609 5.045 4.320 -0.038 -0.139 0.291 35 A C -1.887 175.699 177.584 0.003 0.000 1.096 35 A CA -0.584 51.444 52.037 -0.015 0.000 0.684 35 A CB 3.496 22.489 19.000 -0.011 0.000 1.282 35 A HN -0.363 7.761 8.150 0.002 0.028 0.412 36 T N 0.557 115.118 114.554 0.011 0.000 2.896 36 T HA 0.429 4.802 4.350 0.039 0.000 0.297 36 T C -1.943 172.816 174.700 0.098 0.000 1.108 36 T CA -1.486 60.640 62.100 0.043 0.000 1.004 36 T CB 2.963 71.846 68.868 0.024 0.000 1.159 36 T HN 0.072 8.311 8.240 -0.002 0.000 0.499 37 I N 2.872 123.508 120.570 0.110 0.000 2.802 37 I HA 0.875 5.366 4.170 0.174 -0.217 0.298 37 I C -2.494 173.704 176.117 0.134 0.000 1.176 37 I CA -1.767 59.607 61.300 0.123 0.000 1.025 37 I CB 3.897 41.930 38.000 0.054 0.000 1.243 37 I HN 0.517 8.778 8.210 0.085 0.000 0.424 38 E N 6.775 127.049 120.200 0.124 0.000 2.383 38 E HA 0.312 4.719 4.350 0.094 0.000 0.275 38 E C -2.370 174.229 176.600 -0.003 0.000 0.918 38 E CA -1.232 55.236 56.400 0.114 0.000 0.764 38 E CB 4.705 34.581 29.700 0.295 0.000 1.252 38 E HN 0.184 8.572 8.360 0.048 0.000 0.449 39 A N 2.077 124.905 122.820 0.014 0.000 2.330 39 A HA 1.055 5.559 4.320 -0.053 -0.216 0.313 39 A C -1.705 175.880 177.584 0.001 0.000 1.124 39 A CA -1.605 50.425 52.037 -0.013 0.000 0.774 39 A CB 2.259 21.262 19.000 0.006 0.000 1.198 39 A HN 0.349 8.524 8.150 0.042 0.000 0.465 40 I N -1.902 118.657 120.570 -0.019 0.000 3.434 40 I HA 0.560 4.790 4.170 0.011 -0.054 0.317 40 I C -2.390 173.720 176.117 -0.012 0.000 1.230 40 I CA -1.540 59.759 61.300 -0.001 0.000 0.918 40 I CB 3.556 41.566 38.000 0.017 0.000 1.337 40 I HN 0.700 8.881 8.210 -0.048 0.000 0.482 41 A N -0.178 122.641 122.820 -0.001 0.000 2.257 41 A HA 0.273 4.588 4.320 -0.009 0.000 0.290 41 A C -0.397 177.182 177.584 -0.008 0.000 1.201 41 A CA -0.492 51.542 52.037 -0.004 0.000 0.863 41 A CB 1.271 20.274 19.000 0.004 0.000 1.256 41 A HN -0.025 8.129 8.150 0.008 0.000 0.506 42 E N -2.793 117.403 120.200 -0.006 0.000 2.230 42 E HA -0.254 4.088 4.350 -0.013 0.000 0.192 42 E C 2.215 178.816 176.600 0.002 0.000 0.987 42 E CA 2.437 58.833 56.400 -0.006 0.000 0.841 42 E CB -0.427 29.271 29.700 -0.003 0.000 0.783 42 E HN 0.267 8.625 8.360 -0.003 0.000 0.481 43 T N 0.646 115.204 114.554 0.006 0.000 2.788 43 T HA -0.247 4.108 4.350 0.007 0.000 0.268 43 T C 0.840 175.549 174.700 0.014 0.000 1.044 43 T CA 2.643 64.748 62.100 0.009 0.000 1.139 43 T CB 0.030 68.903 68.868 0.009 0.000 0.867 43 T HN -0.105 8.111 8.240 0.005 0.027 0.454 44 R N -1.756 118.755 120.500 0.018 0.000 2.466 44 R HA 0.137 4.495 4.340 0.030 0.000 0.279 44 R C 0.090 176.413 176.300 0.038 0.000 0.976 44 R CA -0.581 55.537 56.100 0.030 0.000 1.081 44 R CB -0.322 29.999 30.300 0.035 0.000 1.215 44 R HN 0.018 8.284 8.270 0.014 0.012 0.546 45 L N 0.516 121.753 121.223 0.022 0.000 2.209 45 L HA -0.106 4.241 4.340 0.013 0.000 0.207 45 L C 0.562 177.454 176.870 0.036 0.000 1.094 45 L CA 3.106 57.954 54.840 0.014 0.000 0.790 45 L CB 0.428 42.480 42.059 -0.012 0.000 0.932 45 L HN -0.592 7.437 8.230 0.014 0.210 0.447 46 S N -1.027 114.692 115.700 0.032 0.000 2.461 46 S HA -0.218 4.275 4.470 0.038 0.000 0.228 46 S C 1.691 176.321 174.600 0.049 0.000 1.005 46 S CA 2.904 61.126 58.200 0.037 0.000 0.942 46 S CB -0.308 62.907 63.200 0.024 0.000 0.776 46 S HN -0.192 8.133 8.310 0.025 0.000 0.514 47 E N -0.089 120.143 120.200 0.053 0.000 2.250 47 E HA -0.095 4.281 4.350 0.044 0.000 0.192 47 E C 0.648 177.298 176.600 0.082 0.000 0.986 47 E CA 2.033 58.465 56.400 0.054 0.000 0.849 47 E CB 0.235 29.961 29.700 0.043 0.000 0.797 47 E HN 0.054 8.410 8.360 0.049 0.033 0.482 48 V N -4.257 115.736 119.914 0.132 0.000 2.825 48 V HA 0.086 4.307 4.120 0.170 0.000 0.246 48 V C 1.210 177.508 176.094 0.340 0.000 1.068 48 V CA 2.354 64.804 62.300 0.249 0.000 1.088 48 V CB 0.596 32.648 31.823 0.382 0.000 0.733 48 V HN -0.660 7.499 8.190 0.113 0.099 0.468 49 V N 1.232 121.282 119.914 0.227 0.000 2.594 49 V HA -0.376 3.917 4.120 0.288 0.000 0.253 49 V C 0.456 176.642 176.094 0.153 0.000 1.069 49 V CA 2.998 65.417 62.300 0.198 0.000 1.082 49 V CB -0.568 31.314 31.823 0.098 0.000 0.680 49 V HN -0.084 8.098 8.190 0.153 0.101 0.469 50 D N -2.572 117.892 120.400 0.106 0.000 2.221 50 D HA -0.206 4.470 4.640 0.061 0.000 0.204 50 D C 1.317 177.647 176.300 0.050 0.000 0.982 50 D CA 2.322 56.362 54.000 0.065 0.000 0.857 50 D CB 0.312 41.138 40.800 0.043 0.000 0.934 50 D HN -0.111 8.285 8.370 0.105 0.036 0.475 51 R N -3.479 117.046 120.500 0.042 0.000 2.225 51 R HA 0.075 4.404 4.340 -0.020 0.000 0.194 51 R C 1.074 177.352 176.300 -0.038 0.000 0.949 51 R CA 0.323 56.401 56.100 -0.037 0.000 1.088 51 R CB 1.973 32.194 30.300 -0.131 0.000 1.106 51 R HN -0.572 7.593 8.270 0.078 0.152 0.566 52 F N -1.866 118.088 119.950 0.007 0.000 2.579 52 F HA -0.200 4.317 4.527 -0.016 0.000 0.311 52 F C 0.109 175.920 175.800 0.019 0.000 1.272 52 F CA 1.839 59.839 58.000 -0.000 0.000 1.335 52 F CB 0.540 39.539 39.000 -0.002 0.000 1.191 52 F HN -0.232 8.175 8.300 0.178 0.000 0.575 53 D N -1.923 118.659 120.400 0.302 0.000 3.084 53 D HA 0.120 4.897 4.640 0.229 0.000 0.294 53 D C -0.634 175.794 176.300 0.213 0.000 1.165 53 D CA 1.487 55.623 54.000 0.226 0.000 1.008 53 D CB 3.231 44.115 40.800 0.139 0.000 1.266 53 D HN -0.149 8.473 8.370 0.419 0.000 0.449 54 V N -4.739 115.264 119.914 0.148 0.000 2.667 54 V HA 0.416 4.719 4.120 0.116 -0.113 0.308 54 V C -2.113 173.970 176.094 -0.019 0.000 1.048 54 V CA -1.937 60.418 62.300 0.092 0.000 0.928 54 V CB 2.254 34.137 31.823 0.100 0.000 1.004 54 V HN -0.508 7.756 8.190 0.123 0.000 0.444 55 V N 2.614 122.509 119.914 -0.031 0.000 2.769 55 V HA 0.492 4.637 4.120 -0.180 -0.134 0.312 55 V C -1.649 174.401 176.094 -0.073 0.000 1.061 55 V CA -1.493 60.749 62.300 -0.096 0.000 0.931 55 V CB 3.378 35.156 31.823 -0.075 0.000 1.010 55 V HN 0.545 8.739 8.190 0.007 0.000 0.433 56 L N 3.827 124.991 121.223 -0.099 0.000 2.410 56 L HA 0.788 5.312 4.340 -0.056 -0.217 0.270 56 L C -2.164 174.656 176.870 -0.083 0.000 0.983 56 L CA -0.883 53.912 54.840 -0.074 0.000 0.822 56 L CB 4.376 46.396 42.059 -0.065 0.000 1.285 56 L HN 0.528 8.674 8.230 -0.140 0.000 0.409 57 L N 2.985 124.162 121.223 -0.077 0.000 2.317 57 L HA 0.506 4.790 4.340 -0.093 0.000 0.281 57 L C -2.355 174.437 176.870 -0.130 0.000 1.024 57 L CA -2.214 52.571 54.840 -0.091 0.000 0.810 57 L CB 4.031 46.046 42.059 -0.074 0.000 1.240 57 L HN 0.487 8.678 8.230 -0.065 0.000 0.427 58 A N 5.644 128.354 122.820 -0.182 0.000 2.287 58 A HA 0.545 4.654 4.320 -0.352 0.000 0.273 58 A C -2.828 174.556 177.584 -0.333 0.000 1.091 58 A CA -2.242 49.589 52.037 -0.345 0.000 0.817 58 A CB -0.804 17.918 19.000 -0.464 0.000 1.069 58 A HN 0.109 8.167 8.150 -0.154 0.000 0.492 59 P HA -0.074 4.239 4.420 -0.178 0.000 0.275 59 P C -1.033 176.135 177.300 -0.220 0.000 1.270 59 P CA -0.125 62.813 63.100 -0.271 0.000 0.791 59 P CB 0.707 32.271 31.700 -0.227 0.000 1.089 60 Q N -2.559 117.166 119.800 -0.124 0.000 2.397 60 Q HA -0.273 4.027 4.340 -0.066 0.000 0.352 60 Q C -1.544 174.404 176.000 -0.086 0.000 1.363 60 Q CA 0.743 56.495 55.803 -0.085 0.000 0.937 60 Q CB -0.192 28.511 28.738 -0.058 0.000 1.084 60 Q HN 0.320 8.530 8.270 -0.101 0.000 0.314 61 S N 1.648 117.299 115.700 -0.082 0.000 2.562 61 S HA 0.295 4.728 4.470 -0.062 0.000 0.274 61 S C -0.950 173.589 174.600 -0.102 0.000 1.160 61 S CA -0.439 57.716 58.200 -0.075 0.000 0.933 61 S CB 2.047 65.208 63.200 -0.064 0.000 1.100 61 S HN -0.123 8.137 8.310 -0.083 0.000 0.468 62 R N 3.831 124.253 120.500 -0.131 0.000 2.062 62 R HA -0.066 4.105 4.340 -0.282 0.000 0.218 62 R C 0.627 176.703 176.300 -0.374 0.000 1.161 62 R CA 2.022 57.945 56.100 -0.294 0.000 0.994 62 R CB 0.429 30.512 30.300 -0.362 0.000 0.888 62 R HN 0.570 8.788 8.270 -0.086 0.000 0.442 63 F N -3.583 116.356 119.950 -0.018 0.000 2.680 63 F HA 0.264 4.782 4.527 -0.016 0.000 0.290 63 F C 0.939 176.727 175.800 -0.020 0.000 1.114 63 F CA 0.407 58.397 58.000 -0.016 0.000 1.333 63 F CB 0.114 39.107 39.000 -0.013 0.000 1.091 63 F HN -0.246 8.064 8.300 0.016 0.000 0.606 64 N N 1.438 120.222 118.700 0.139 0.000 2.036 64 N HA -0.318 4.467 4.740 0.074 0.000 0.195 64 N C 1.697 177.230 175.510 0.038 0.000 1.037 64 N CA 3.768 56.858 53.050 0.067 0.000 0.855 64 N CB -0.752 37.749 38.487 0.024 0.000 1.033 64 N HN 0.420 8.869 8.380 0.116 0.000 0.423 65 K N -1.172 119.235 120.400 0.012 0.000 2.147 65 K HA -0.230 4.082 4.320 -0.013 0.000 0.205 65 K C 2.004 178.615 176.600 0.018 0.000 1.049 65 K CA 3.185 59.469 56.287 -0.005 0.000 0.936 65 K CB -0.438 32.043 32.500 -0.030 0.000 0.722 65 K HN 0.201 8.451 8.250 -0.000 0.000 0.446 66 K N -0.012 120.418 120.400 0.051 0.000 1.985 66 K HA -0.276 4.072 4.320 0.048 0.000 0.210 66 K C 2.578 179.216 176.600 0.064 0.000 1.047 66 K CA 3.359 59.691 56.287 0.076 0.000 0.932 66 K CB -0.446 32.155 32.500 0.167 0.000 0.716 66 K HN -0.041 8.136 8.250 0.062 0.110 0.439 67 R N -0.798 119.745 120.500 0.072 0.000 2.073 67 R HA -0.262 4.098 4.340 0.032 0.000 0.234 67 R C 2.638 178.951 176.300 0.022 0.000 1.134 67 R CA 2.917 59.040 56.100 0.039 0.000 0.952 67 R CB -0.311 30.008 30.300 0.031 0.000 0.850 67 R HN -0.170 8.163 8.270 0.105 0.000 0.433 68 L N -0.471 120.763 121.223 0.018 0.000 1.956 68 L HA -0.507 3.835 4.340 0.003 0.000 0.216 68 L C 2.075 178.947 176.870 0.004 0.000 1.073 68 L CA 3.663 58.506 54.840 0.005 0.000 0.762 68 L CB -0.415 41.641 42.059 -0.006 0.000 0.889 68 L HN 0.173 8.419 8.230 0.026 0.000 0.433 69 E N -1.556 118.647 120.200 0.004 0.000 2.118 69 E HA -0.353 3.997 4.350 -0.001 0.000 0.195 69 E C 3.091 179.695 176.600 0.007 0.000 0.992 69 E CA 3.171 59.573 56.400 0.003 0.000 0.804 69 E CB -0.381 29.320 29.700 0.001 0.000 0.741 69 E HN -0.209 8.154 8.360 0.005 0.000 0.458 70 E N -1.644 118.564 120.200 0.013 0.000 2.204 70 E HA -0.230 4.127 4.350 0.012 0.000 0.195 70 E C 2.142 178.748 176.600 0.009 0.000 0.990 70 E CA 2.568 58.976 56.400 0.013 0.000 0.821 70 E CB -0.167 29.544 29.700 0.019 0.000 0.750 70 E HN -0.245 8.041 8.360 0.017 0.085 0.477 71 I N -1.648 118.926 120.570 0.008 0.000 2.731 71 I HA -0.066 4.108 4.170 0.006 0.000 0.260 71 I C 1.841 177.963 176.117 0.007 0.000 1.138 71 I CA 2.516 63.820 61.300 0.007 0.000 1.461 71 I CB 0.750 38.754 38.000 0.007 0.000 1.128 71 I HN -0.117 7.940 8.210 0.009 0.159 0.438 72 T N 1.129 115.687 114.554 0.006 0.000 2.821 72 T HA -0.341 4.015 4.350 0.009 0.000 0.267 72 T C 1.890 176.595 174.700 0.007 0.000 1.046 72 T CA 3.949 66.053 62.100 0.007 0.000 1.139 72 T CB -0.642 68.228 68.868 0.003 0.000 0.871 72 T HN 0.324 8.386 8.240 0.005 0.181 0.454 73 K N 1.725 122.129 120.400 0.006 0.000 1.987 73 K HA -0.296 4.027 4.320 0.005 0.000 0.216 73 K C 0.237 176.840 176.600 0.006 0.000 1.051 73 K CA 5.192 61.482 56.287 0.005 0.000 0.942 73 K CB -1.879 30.624 32.500 0.005 0.000 0.722 73 K HN -0.185 8.068 8.250 0.006 0.000 0.444 74 P HA -0.096 4.327 4.420 0.005 0.000 0.217 74 P C 1.174 178.479 177.300 0.008 0.000 1.151 74 P CA 1.834 64.938 63.100 0.006 0.000 0.828 74 P CB -0.155 31.549 31.700 0.005 0.000 0.788 75 K N -2.637 117.769 120.400 0.009 0.000 2.280 75 K HA -0.190 4.137 4.320 0.013 0.000 0.202 75 K C 1.176 177.784 176.600 0.014 0.000 1.047 75 K CA 0.297 56.592 56.287 0.013 0.000 0.942 75 K CB -0.119 32.390 32.500 0.015 0.000 0.739 75 K HN -0.144 8.111 8.250 0.009 0.000 0.457 76 G N -0.014 108.793 108.800 0.012 0.000 2.367 76 G HA2 -0.372 3.593 3.960 0.009 0.000 0.295 76 G HA3 -0.372 3.594 3.960 0.010 0.000 0.295 76 G C -1.260 173.650 174.900 0.017 0.000 1.019 76 G CA 0.878 45.984 45.100 0.011 0.000 1.224 76 G HN -0.076 8.078 8.290 0.010 0.142 0.510 77 I N -4.902 115.680 120.570 0.020 0.000 2.785 77 I HA 0.504 4.695 4.170 0.035 0.000 0.302 77 I C -2.511 173.624 176.117 0.030 0.000 1.069 77 I CA -3.908 57.410 61.300 0.031 0.000 1.045 77 I CB 2.159 40.181 38.000 0.036 0.000 1.236 77 I HN -0.880 7.340 8.210 0.016 0.000 0.429 78 P HA 0.091 4.532 4.420 0.034 0.000 0.267 78 P C -2.026 175.296 177.300 0.036 0.000 1.328 78 P CA -0.142 62.987 63.100 0.048 0.000 0.990 78 P CB -0.892 30.860 31.700 0.088 0.000 1.168 79 I N 5.280 125.860 120.570 0.018 0.000 2.433 79 I HA 0.666 5.055 4.170 -0.003 -0.221 0.292 79 I C -1.292 174.823 176.117 -0.003 0.000 1.001 79 I CA -2.521 58.780 61.300 0.001 0.000 1.119 79 I CB 3.098 41.095 38.000 -0.006 0.000 1.289 79 I HN -0.334 7.885 8.210 0.016 0.000 0.438 80 E N 8.733 128.926 120.200 -0.011 0.000 2.244 80 E HA 0.354 4.700 4.350 -0.008 0.000 0.266 80 E C -1.724 174.860 176.600 -0.027 0.000 0.914 80 E CA -2.478 53.914 56.400 -0.013 0.000 0.794 80 E CB 3.829 33.526 29.700 -0.006 0.000 1.210 80 E HN 0.769 9.119 8.360 -0.018 0.000 0.414 81 I N 1.727 122.281 120.570 -0.026 0.000 2.404 81 I HA 0.420 4.708 4.170 -0.052 -0.149 0.293 81 I C -0.000 176.096 176.117 -0.035 0.000 0.992 81 I CA -2.472 58.805 61.300 -0.039 0.000 1.149 81 I CB 1.235 39.212 38.000 -0.038 0.000 1.315 81 I HN 0.304 8.503 8.210 -0.019 0.000 0.446 82 I N 6.857 127.397 120.570 -0.050 0.000 2.371 82 I HA -0.157 4.010 4.170 -0.005 0.000 0.290 82 I C -1.074 175.032 176.117 -0.019 0.000 1.028 82 I CA -0.588 60.698 61.300 -0.024 0.000 1.345 82 I CB 0.480 38.472 38.000 -0.013 0.000 1.407 82 I HN -0.109 8.055 8.210 -0.076 0.000 0.501 83 N N 7.178 125.885 118.700 0.011 0.000 2.479 83 N HA -0.014 4.725 4.740 -0.001 0.000 0.257 83 N C 1.041 176.586 175.510 0.058 0.000 1.232 83 N CA 0.738 53.798 53.050 0.018 0.000 0.920 83 N CB 1.690 40.187 38.487 0.017 0.000 1.105 83 N HN 0.220 8.610 8.380 0.016 0.000 0.444 84 T N 2.626 117.209 114.554 0.048 0.000 2.699 84 T HA -0.349 4.082 4.350 0.136 0.000 0.268 84 T C 1.767 176.532 174.700 0.107 0.000 1.036 84 T CA 4.770 66.925 62.100 0.091 0.000 1.147 84 T CB -0.062 68.837 68.868 0.052 0.000 0.862 84 T HN 0.330 8.583 8.240 0.021 0.000 0.446 85 I N 0.593 121.198 120.570 0.060 0.000 2.133 85 I HA -0.374 3.815 4.170 0.031 0.000 0.238 85 I C 1.528 177.669 176.117 0.041 0.000 1.074 85 I CA 4.088 65.411 61.300 0.038 0.000 1.342 85 I CB -0.864 37.147 38.000 0.020 0.000 1.053 85 I HN -0.304 7.923 8.210 0.044 0.010 0.404 86 D N -0.582 119.847 120.400 0.048 0.000 2.158 86 D HA -0.225 4.424 4.640 0.016 0.000 0.197 86 D C 2.518 178.863 176.300 0.074 0.000 0.995 86 D CA 3.573 57.599 54.000 0.043 0.000 0.846 86 D CB -0.617 40.206 40.800 0.039 0.000 0.941 86 D HN -0.088 8.308 8.370 0.045 0.000 0.456 87 Y N 0.249 120.537 120.300 -0.021 0.000 2.092 87 Y HA -0.326 4.211 4.550 -0.022 0.000 0.282 87 Y C 2.599 178.489 175.900 -0.016 0.000 1.126 87 Y CA 2.840 60.928 58.100 -0.020 0.000 1.111 87 Y CB 0.073 38.522 38.460 -0.019 0.000 0.987 87 Y HN 0.238 8.630 8.280 0.208 0.013 0.489 88 G N -2.325 106.415 108.800 -0.099 0.000 2.462 88 G HA2 -0.361 3.388 3.960 -0.352 0.000 0.220 88 G HA3 -0.361 3.557 3.960 -0.070 0.000 0.220 88 G C 0.913 175.720 174.900 -0.155 0.000 1.121 88 G CA 1.804 46.792 45.100 -0.187 0.000 0.758 88 G HN 0.166 8.527 8.290 0.118 0.000 0.559 89 T N -2.431 112.067 114.554 -0.093 0.000 3.035 89 T HA -0.146 4.164 4.350 -0.067 0.000 0.259 89 T C 0.366 175.017 174.700 -0.082 0.000 1.078 89 T CA 0.373 62.432 62.100 -0.069 0.000 1.132 89 T CB 1.202 70.050 68.868 -0.034 0.000 0.900 89 T HN -0.356 7.722 8.240 -0.055 0.129 0.480 90 M N -1.395 118.144 119.600 -0.103 0.000 2.691 90 M HA -0.439 3.991 4.480 -0.084 0.000 0.185 90 M C -1.718 174.555 176.300 -0.047 0.000 0.998 90 M CA 0.913 56.160 55.300 -0.088 0.000 0.632 90 M CB -2.913 29.622 32.600 -0.108 0.000 1.219 90 M HN -0.387 7.713 8.290 -0.111 0.123 0.829 91 N N 1.073 119.753 118.700 -0.033 0.000 2.663 91 N HA 0.093 4.810 4.740 -0.037 0.000 0.250 91 N C 0.660 176.139 175.510 -0.052 0.000 1.129 91 N CA -0.035 52.992 53.050 -0.038 0.000 0.995 91 N CB 0.550 39.016 38.487 -0.036 0.000 1.324 91 N HN -0.593 7.773 8.380 -0.023 0.000 0.512 92 G N 3.519 112.289 108.800 -0.050 0.000 2.476 92 G HA2 -0.465 3.471 3.960 -0.041 0.000 0.218 92 G HA3 -0.465 3.539 3.960 -0.033 -0.063 0.218 92 G C 0.475 175.279 174.900 -0.161 0.000 1.164 92 G CA 2.175 47.238 45.100 -0.062 0.000 0.768 92 G HN -0.122 8.147 8.290 -0.035 0.000 0.560 93 E N 0.220 120.269 120.200 -0.252 0.000 2.049 93 E HA -0.441 3.352 4.350 -0.929 0.000 0.198 93 E C 1.845 178.260 176.600 -0.308 0.000 1.007 93 E CA 3.856 59.956 56.400 -0.501 0.000 0.809 93 E CB -0.524 28.930 29.700 -0.409 0.000 0.749 93 E HN 0.284 8.545 8.360 -0.165 0.000 0.450 94 K N -2.764 117.535 120.400 -0.167 0.000 2.097 94 K HA -0.243 4.017 4.320 -0.101 0.000 0.206 94 K C 2.427 178.979 176.600 -0.080 0.000 1.049 94 K CA 2.659 58.886 56.287 -0.101 0.000 0.933 94 K CB -0.466 32.000 32.500 -0.057 0.000 0.717 94 K HN 0.032 8.198 8.250 -0.140 0.000 0.442 95 V N -0.075 119.794 119.914 -0.075 0.000 2.216 95 V HA -0.426 3.678 4.120 -0.026 0.000 0.243 95 V C 1.934 177.997 176.094 -0.052 0.000 1.044 95 V CA 4.229 66.502 62.300 -0.045 0.000 0.995 95 V CB -0.653 31.154 31.823 -0.027 0.000 0.633 95 V HN -0.012 8.028 8.190 -0.085 0.099 0.446 96 L N -4.590 116.588 121.223 -0.075 0.000 2.081 96 L HA -0.432 3.895 4.340 -0.021 0.000 0.212 96 L C 2.223 179.065 176.870 -0.046 0.000 1.080 96 L CA 3.686 58.495 54.840 -0.052 0.000 0.754 96 L CB -1.760 40.270 42.059 -0.049 0.000 0.893 96 L HN 0.019 8.189 8.230 -0.099 0.000 0.433 97 Q N -1.980 117.765 119.800 -0.092 0.000 2.020 97 Q HA -0.357 3.966 4.340 -0.027 0.000 0.202 97 Q C 2.735 178.728 176.000 -0.012 0.000 0.982 97 Q CA 2.984 58.755 55.803 -0.054 0.000 0.838 97 Q CB -0.376 28.310 28.738 -0.087 0.000 0.899 97 Q HN -0.052 8.115 8.270 -0.150 0.013 0.423 98 L N -0.357 120.855 121.223 -0.018 0.000 2.017 98 L HA -0.401 3.942 4.340 0.006 0.000 0.208 98 L C 1.454 178.337 176.870 0.022 0.000 1.073 98 L CA 3.105 57.946 54.840 0.001 0.000 0.745 98 L CB -0.511 41.544 42.059 -0.007 0.000 0.894 98 L HN 0.003 8.210 8.230 -0.037 0.000 0.432 99 A N -0.717 122.113 122.820 0.016 0.000 1.859 99 A HA -0.424 3.918 4.320 0.036 0.000 0.217 99 A C 2.082 179.717 177.584 0.085 0.000 1.198 99 A CA 3.275 55.332 52.037 0.034 0.000 0.629 99 A CB -0.805 18.198 19.000 0.005 0.000 0.830 99 A HN -0.072 8.077 8.150 -0.002 0.000 0.446 100 I N -1.738 118.878 120.570 0.076 0.000 2.208 100 I HA -0.566 3.711 4.170 0.178 0.000 0.245 100 I C 2.021 178.240 176.117 0.171 0.000 1.097 100 I CA 4.254 65.637 61.300 0.139 0.000 1.363 100 I CB -0.496 37.565 38.000 0.101 0.000 1.051 100 I HN -0.032 8.203 8.210 0.043 0.000 0.413 101 N N -0.156 118.603 118.700 0.099 0.000 2.043 101 N HA -0.383 4.400 4.740 0.071 0.000 0.193 101 N C 1.977 177.533 175.510 0.077 0.000 1.037 101 N CA 3.602 56.696 53.050 0.073 0.000 0.851 101 N CB -0.434 38.078 38.487 0.041 0.000 1.027 101 N HN -0.149 8.193 8.380 0.071 0.080 0.422 102 A N -0.355 122.515 122.820 0.084 0.000 1.902 102 A HA -0.306 4.040 4.320 0.042 0.000 0.217 102 A C 1.611 179.259 177.584 0.107 0.000 1.181 102 A CA 2.944 55.026 52.037 0.075 0.000 0.623 102 A CB -0.651 18.390 19.000 0.069 0.000 0.818 102 A HN -0.076 8.122 8.150 0.079 0.000 0.443 103 F N -0.183 119.776 119.950 0.015 0.000 2.046 103 F HA -0.425 4.115 4.527 0.023 0.000 0.297 103 F C 0.952 176.763 175.800 0.019 0.000 1.123 103 F CA 3.391 61.404 58.000 0.022 0.000 1.199 103 F CB 0.059 39.077 39.000 0.030 0.000 0.972 103 F HN -0.149 8.322 8.300 0.284 0.000 0.474 104 N N -2.397 116.258 118.700 -0.076 0.000 2.120 104 N HA -0.272 4.233 4.740 -0.392 0.000 0.188 104 N C 1.870 177.291 175.510 -0.148 0.000 1.024 104 N CA 2.056 54.998 53.050 -0.180 0.000 0.852 104 N CB -0.301 38.186 38.487 -0.001 0.000 1.003 104 N HN -0.311 8.183 8.380 0.191 0.000 0.424 105 N N -0.485 118.175 118.700 -0.066 0.000 2.149 105 N HA -0.238 4.476 4.740 -0.044 0.000 0.188 105 N C -0.036 175.430 175.510 -0.074 0.000 1.019 105 N CA 1.089 54.109 53.050 -0.050 0.000 0.857 105 N CB 0.598 39.076 38.487 -0.015 0.000 0.997 105 N HN -0.351 8.018 8.380 -0.019 0.000 0.426 106 K N -1.589 118.752 120.400 -0.099 0.000 4.387 106 K HA -0.314 3.951 4.320 -0.091 0.000 0.290 106 K C -1.569 175.002 176.600 -0.049 0.000 0.936 106 K CA 0.946 57.174 56.287 -0.098 0.000 0.890 106 K CB -2.216 30.199 32.500 -0.142 0.000 1.617 106 K HN 0.077 8.169 8.250 -0.099 0.098 0.437 107 S N 0.588 116.273 115.700 -0.025 0.000 2.638 107 S HA 0.236 4.695 4.470 -0.018 0.000 0.298 107 S C -0.806 173.790 174.600 -0.006 0.000 1.111 107 S CA -0.650 57.542 58.200 -0.014 0.000 1.027 107 S CB 2.254 65.450 63.200 -0.007 0.000 1.064 107 S HN -0.047 8.253 8.310 -0.016 0.000 0.525 108 S N 1.360 117.058 115.700 -0.005 0.000 2.537 108 S HA 0.115 4.587 4.470 0.003 0.000 0.271 108 S C -1.326 173.274 174.600 -0.001 0.000 1.148 108 S CA 0.286 58.486 58.200 -0.001 0.000 0.868 108 S CB 0.959 64.159 63.200 -0.001 0.000 1.115 108 S HN -0.186 8.120 8.310 -0.007 0.000 0.461 109 V N 0.000 119.915 119.914 0.001 0.000 2.409 109 V HA 0.000 4.121 4.120 0.002 0.000 0.244 109 V CA 0.000 62.300 62.300 0.001 0.000 1.235 109 V CB 0.000 31.823 31.823 0.000 0.000 1.184 109 V HN 0.000 8.192 8.190 0.003 0.000 0.556