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 2opv_1_A DATA FIRST_RESID 5 DATA SEQUENCE GQFHDNANGG QNGTVQEIMI PAGKAGLVIG KGGETIKQLQ ERAGVKMILI DATA SEQUENCE QDGSQNTNVD KPLRIIGDPY KVQQACEMVM DILRE 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.536 3.960 -0.707 0.000 0.244 5 G C 0.000 174.453 174.900 -0.745 0.000 0.946 5 G CA 0.000 44.748 45.100 -0.586 0.000 0.502 6 Q N 0.795 120.364 119.800 -0.385 0.000 2.641 6 Q HA -0.022 4.221 4.340 -0.162 0.000 0.225 6 Q C -0.247 175.660 176.000 -0.155 0.000 1.309 6 Q CA -0.926 54.754 55.803 -0.206 0.000 0.935 6 Q CB -1.341 27.357 28.738 -0.067 0.000 1.557 6 Q HN -0.223 7.884 8.270 -0.271 0.000 0.563 7 F N 0.403 120.390 119.950 0.062 0.000 2.202 7 F HA -0.273 4.275 4.527 0.036 0.000 0.301 7 F C 1.457 177.297 175.800 0.065 0.000 1.082 7 F CA 2.415 60.447 58.000 0.054 0.000 1.313 7 F CB 0.210 39.240 39.000 0.050 0.000 1.024 7 F HN -0.699 7.381 8.300 -0.331 0.021 0.495 8 H N -2.956 116.226 119.070 0.188 0.000 2.768 8 H HA -0.031 4.597 4.556 0.120 0.000 0.219 8 H C -0.512 174.859 175.328 0.070 0.000 1.898 8 H CA -0.568 55.549 56.048 0.114 0.000 1.313 8 H CB -1.601 28.215 29.762 0.089 0.000 1.701 8 H HN -0.296 8.189 8.280 0.359 0.011 0.534 9 D N 3.071 123.531 120.400 0.099 0.000 2.103 9 D HA -0.165 4.526 4.640 0.085 0.000 0.199 9 D C 0.188 176.537 176.300 0.081 0.000 0.978 9 D CA 2.056 56.104 54.000 0.080 0.000 0.829 9 D CB 0.777 41.608 40.800 0.052 0.000 0.981 9 D HN -0.070 8.378 8.370 0.076 -0.033 0.464 10 N N -1.154 117.569 118.700 0.037 0.000 3.296 10 N HA -0.017 4.753 4.740 0.050 0.000 0.266 10 N C -1.913 173.535 175.510 -0.103 0.000 0.984 10 N CA 1.177 54.242 53.050 0.024 0.000 1.228 10 N CB 1.867 40.417 38.487 0.105 0.000 1.239 10 N HN -0.624 7.975 8.380 0.005 -0.216 1.043 11 A N -0.930 121.814 122.820 -0.127 0.000 3.154 11 A HA 0.131 4.313 4.320 -0.231 0.000 0.310 11 A C -0.791 176.674 177.584 -0.199 0.000 1.093 11 A CA -0.706 51.198 52.037 -0.221 0.000 1.006 11 A CB -0.048 18.720 19.000 -0.387 0.000 1.084 11 A HN -0.283 7.944 8.150 0.008 -0.073 0.549 12 N N 1.353 119.819 118.700 -0.390 0.000 2.971 12 N HA -0.128 4.542 4.740 -0.117 0.000 0.294 12 N C -0.541 174.851 175.510 -0.197 0.000 1.210 12 N CA -0.048 52.825 53.050 -0.295 0.000 1.157 12 N CB -0.112 38.148 38.487 -0.378 0.000 1.450 12 N HN 0.123 8.058 8.380 -0.643 0.059 0.527 13 G N 1.149 109.890 108.800 -0.098 0.000 2.663 13 G HA2 0.126 4.081 3.960 -0.010 0.000 0.320 13 G HA3 0.126 4.063 3.960 -0.039 0.000 0.320 13 G C -0.732 174.163 174.900 -0.009 0.000 0.937 13 G CA -0.338 44.740 45.100 -0.036 0.000 1.332 13 G HN -0.188 8.004 8.290 -0.088 0.046 0.461 14 G N 6.272 115.078 108.800 0.011 0.000 1.920 14 G HA2 -0.192 3.776 3.960 0.013 0.000 0.210 14 G HA3 -0.192 3.769 3.960 0.001 0.000 0.210 14 G C -0.865 174.039 174.900 0.007 0.000 1.302 14 G CA -0.185 44.921 45.100 0.009 0.000 1.333 14 G HN -0.472 7.837 8.290 0.031 0.000 0.452 15 Q N 4.906 124.701 119.800 -0.009 0.000 2.331 15 Q HA 0.263 4.586 4.340 -0.030 0.000 0.257 15 Q C 0.274 176.248 176.000 -0.044 0.000 0.957 15 Q CA -1.741 54.044 55.803 -0.031 0.000 0.923 15 Q CB 0.256 28.968 28.738 -0.043 0.000 1.212 15 Q HN 0.279 8.544 8.270 -0.009 0.000 0.443 16 N N 2.002 120.668 118.700 -0.056 0.000 2.205 16 N HA -0.280 4.732 4.740 0.042 -0.246 0.186 16 N C 0.050 175.406 175.510 -0.256 0.000 1.015 16 N CA 1.866 54.878 53.050 -0.064 0.000 0.862 16 N CB -0.134 38.333 38.487 -0.033 0.000 0.986 16 N HN 0.208 8.560 8.380 -0.046 0.000 0.429 17 G N -1.203 107.385 108.800 -0.352 0.000 3.161 17 G HA2 0.136 3.785 3.960 -0.519 0.000 0.328 17 G HA3 0.136 3.827 3.960 -0.448 0.000 0.328 17 G C -1.325 173.482 174.900 -0.155 0.000 1.037 17 G CA -0.775 44.088 45.100 -0.395 0.000 1.416 17 G HN -0.513 7.598 8.290 -0.264 0.020 0.486 18 T N 7.961 122.475 114.554 -0.067 0.000 2.780 18 T HA 0.081 4.410 4.350 -0.034 0.000 0.294 18 T C -1.223 173.474 174.700 -0.005 0.000 0.949 18 T CA 0.714 62.801 62.100 -0.022 0.000 1.074 18 T CB 1.205 70.077 68.868 0.006 0.000 0.910 18 T HN 0.473 8.691 8.240 -0.037 0.000 0.501 19 V N 7.342 127.250 119.914 -0.010 0.000 2.417 19 V HA 0.499 4.847 4.120 0.011 -0.222 0.291 19 V C -0.938 175.157 176.094 0.002 0.000 1.024 19 V CA -1.175 61.125 62.300 -0.000 0.000 0.861 19 V CB 1.764 33.583 31.823 -0.007 0.000 0.985 19 V HN 0.418 8.598 8.190 -0.017 0.000 0.436 20 Q N 8.328 128.132 119.800 0.007 0.000 2.368 20 Q HA 0.278 4.619 4.340 0.002 0.000 0.263 20 Q C -1.230 174.772 176.000 0.003 0.000 1.009 20 Q CA -1.196 54.609 55.803 0.004 0.000 0.818 20 Q CB 2.320 31.060 28.738 0.004 0.000 1.239 20 Q HN 0.923 9.075 8.270 0.012 0.125 0.464 21 E N 7.432 127.633 120.200 0.002 0.000 2.115 21 E HA 0.837 5.501 4.350 0.002 -0.313 0.282 21 E C -0.819 175.782 176.600 0.000 0.000 0.987 21 E CA -0.776 55.625 56.400 0.001 0.000 0.797 21 E CB 1.288 30.988 29.700 0.001 0.000 1.086 21 E HN 0.329 8.689 8.360 0.001 0.000 0.397 22 I N 4.308 124.879 120.570 0.000 0.000 2.648 22 I HA 0.296 4.465 4.170 -0.001 0.000 0.304 22 I C -1.320 174.797 176.117 -0.000 0.000 1.009 22 I CA -2.487 58.813 61.300 -0.000 0.000 1.114 22 I CB 2.447 40.446 38.000 -0.001 0.000 1.293 22 I HN 1.041 9.135 8.210 0.001 0.117 0.449 23 M N 3.930 123.530 119.600 -0.001 0.000 2.036 23 M HA 0.408 5.117 4.480 -0.000 -0.229 0.337 23 M C -0.743 175.556 176.300 -0.001 0.000 1.012 23 M CA -2.863 52.437 55.300 -0.001 0.000 0.962 23 M CB -0.051 32.548 32.600 -0.001 0.000 1.423 23 M HN 0.154 8.443 8.290 -0.001 0.000 0.405 24 I N 5.539 126.109 120.570 -0.001 0.000 2.416 24 I HA 0.377 4.546 4.170 -0.002 0.000 0.288 24 I C -1.838 174.279 176.117 -0.001 0.000 1.051 24 I CA -4.755 56.544 61.300 -0.001 0.000 1.375 24 I CB -0.008 37.991 38.000 -0.001 0.000 1.407 24 I HN 0.884 9.008 8.210 -0.000 0.085 0.516 25 P HA -0.067 4.352 4.420 -0.001 0.000 0.264 25 P C 0.230 177.530 177.300 -0.001 0.000 1.183 25 P CA 0.323 63.422 63.100 -0.001 0.000 0.763 25 P CB 0.346 32.045 31.700 -0.001 0.000 0.807 26 A N 4.912 127.732 122.820 -0.001 0.000 1.881 26 A HA -0.387 4.063 4.320 -0.001 -0.131 0.219 26 A C 2.544 180.127 177.584 -0.001 0.000 1.215 26 A CA 3.098 55.135 52.037 -0.001 0.000 0.648 26 A CB -0.238 18.761 19.000 -0.001 0.000 0.832 26 A HN 0.506 8.655 8.150 -0.001 0.000 0.455 27 G N -4.593 104.206 108.800 -0.001 0.000 2.595 27 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.213 27 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.213 27 G C 1.273 176.172 174.900 -0.001 0.000 1.141 27 G CA 0.331 45.431 45.100 -0.001 0.000 0.806 27 G HN -0.113 8.176 8.290 -0.001 0.000 0.530 28 K N 1.790 122.189 120.400 -0.002 0.000 2.525 28 K HA -0.027 4.292 4.320 -0.002 0.000 0.192 28 K C 1.491 178.090 176.600 -0.002 0.000 1.029 28 K CA 0.620 56.906 56.287 -0.002 0.000 1.029 28 K CB -0.360 32.139 32.500 -0.002 0.000 0.814 28 K HN 0.045 8.294 8.250 -0.001 0.000 0.503 29 A N -0.570 122.248 122.820 -0.002 0.000 2.070 29 A HA -0.121 4.198 4.320 -0.002 0.000 0.220 29 A C 1.452 179.034 177.584 -0.002 0.000 1.159 29 A CA 2.414 54.450 52.037 -0.002 0.000 0.656 29 A CB -0.926 18.073 19.000 -0.001 0.000 0.800 29 A HN -0.029 8.053 8.150 -0.002 0.067 0.453 30 G N -2.425 106.374 108.800 -0.002 0.000 2.462 30 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.220 30 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.220 30 G C 0.849 175.748 174.900 -0.003 0.000 1.121 30 G CA 1.869 46.968 45.100 -0.002 0.000 0.758 30 G HN -0.469 7.782 8.290 -0.002 0.038 0.559 31 L N 0.162 121.383 121.223 -0.003 0.000 2.068 31 L HA -0.206 4.132 4.340 -0.004 0.000 0.204 31 L C 2.026 178.894 176.870 -0.004 0.000 1.076 31 L CA 2.217 57.055 54.840 -0.004 0.000 0.753 31 L CB -0.048 42.009 42.059 -0.004 0.000 0.910 31 L HN -0.600 7.478 8.230 -0.003 0.150 0.439 32 V N -1.723 118.188 119.914 -0.004 0.000 2.548 32 V HA -0.546 3.571 4.120 -0.005 0.000 0.249 32 V C 1.167 177.259 176.094 -0.004 0.000 1.055 32 V CA 2.971 65.269 62.300 -0.004 0.000 1.065 32 V CB 0.351 32.172 31.823 -0.004 0.000 0.681 32 V HN -0.865 7.323 8.190 -0.004 0.000 0.462 33 I N -3.894 116.675 120.570 -0.003 0.000 2.333 33 I HA -0.242 3.927 4.170 -0.002 0.000 0.246 33 I C 0.164 176.279 176.117 -0.003 0.000 1.106 33 I CA 2.687 63.986 61.300 -0.002 0.000 1.411 33 I CB 0.640 38.639 38.000 -0.002 0.000 1.082 33 I HN 0.152 8.346 8.210 -0.003 0.014 0.420 34 G N -3.189 105.609 108.800 -0.003 0.000 2.580 34 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.204 34 G HA3 -0.383 3.687 3.960 -0.004 -0.112 0.204 34 G C -0.465 174.433 174.900 -0.003 0.000 1.107 34 G CA -0.584 44.514 45.100 -0.004 0.000 0.881 34 G HN -0.254 7.920 8.290 -0.003 0.115 0.497 35 K N -1.472 118.927 120.400 -0.003 0.000 3.077 35 K HA -0.450 3.868 4.320 -0.002 0.000 0.264 35 K C -0.116 176.483 176.600 -0.002 0.000 1.008 35 K CA 1.063 57.348 56.287 -0.002 0.000 0.740 35 K CB -2.374 30.125 32.500 -0.002 0.000 1.273 35 K HN 0.665 8.804 8.250 -0.003 0.109 0.477 36 G N -5.051 103.748 108.800 -0.002 0.000 2.705 36 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.193 36 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.193 36 G C -0.355 174.544 174.900 -0.002 0.000 1.015 36 G CA -0.328 44.771 45.100 -0.002 0.000 0.743 36 G HN 0.196 8.473 8.290 -0.002 0.012 0.476 37 G N 0.300 109.098 108.800 -0.002 0.000 2.161 37 G HA2 -0.152 3.953 3.960 -0.002 0.000 0.140 37 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.140 37 G C -0.533 174.366 174.900 -0.003 0.000 1.040 37 G CA -0.159 44.940 45.100 -0.002 0.000 0.735 37 G HN -0.427 7.739 8.290 -0.002 0.123 0.496 38 E N 1.524 121.722 120.200 -0.003 0.000 2.042 38 E HA 0.039 4.387 4.350 -0.004 0.000 0.189 38 E C 1.282 177.879 176.600 -0.005 0.000 0.974 38 E CA 2.696 59.094 56.400 -0.004 0.000 0.806 38 E CB 0.283 29.981 29.700 -0.004 0.000 0.769 38 E HN -0.231 8.127 8.360 -0.003 0.000 0.451 39 T N 3.556 118.108 114.554 -0.005 0.000 2.720 39 T HA -0.398 3.949 4.350 -0.007 0.000 0.268 39 T C 1.802 176.499 174.700 -0.006 0.000 1.037 39 T CA 4.546 66.642 62.100 -0.006 0.000 1.144 39 T CB -0.190 68.674 68.868 -0.006 0.000 0.864 39 T HN -0.690 7.548 8.240 -0.004 0.000 0.444 40 I N 1.241 121.808 120.570 -0.005 0.000 2.264 40 I HA -0.425 3.741 4.170 -0.005 0.000 0.248 40 I C 1.048 177.162 176.117 -0.005 0.000 1.111 40 I CA 3.525 64.822 61.300 -0.004 0.000 1.382 40 I CB -0.061 37.938 38.000 -0.003 0.000 1.060 40 I HN -0.067 8.052 8.210 -0.004 0.088 0.418 41 K N -1.769 118.628 120.400 -0.005 0.000 2.097 41 K HA -0.378 3.939 4.320 -0.005 0.000 0.205 41 K C 2.623 179.219 176.600 -0.007 0.000 1.050 41 K CA 3.422 59.705 56.287 -0.006 0.000 0.938 41 K CB -0.409 32.088 32.500 -0.005 0.000 0.718 41 K HN -0.711 7.527 8.250 -0.004 0.010 0.442 42 Q N -0.520 119.276 119.800 -0.008 0.000 2.046 42 Q HA -0.288 4.046 4.340 -0.009 0.000 0.200 42 Q C 2.479 178.472 176.000 -0.012 0.000 0.975 42 Q CA 3.031 58.828 55.803 -0.009 0.000 0.836 42 Q CB 0.024 28.757 28.738 -0.009 0.000 0.896 42 Q HN -0.552 7.626 8.270 -0.007 0.087 0.428 43 L N -1.200 120.016 121.223 -0.011 0.000 2.013 43 L HA -0.384 3.946 4.340 -0.016 0.000 0.212 43 L C 2.588 179.450 176.870 -0.014 0.000 1.073 43 L CA 3.192 58.024 54.840 -0.013 0.000 0.753 43 L CB -0.548 41.504 42.059 -0.011 0.000 0.890 43 L HN 0.470 8.694 8.230 -0.009 0.000 0.432 44 Q N -2.666 117.127 119.800 -0.011 0.000 2.084 44 Q HA -0.370 4.035 4.340 -0.009 -0.071 0.202 44 Q C 2.681 178.672 176.000 -0.015 0.000 0.978 44 Q CA 3.641 59.438 55.803 -0.010 0.000 0.844 44 Q CB -0.204 28.529 28.738 -0.007 0.000 0.898 44 Q HN -0.605 7.659 8.270 -0.009 0.000 0.426 45 E N -2.617 117.574 120.200 -0.015 0.000 2.122 45 E HA -0.192 4.146 4.350 -0.019 0.000 0.190 45 E C 1.798 178.387 176.600 -0.017 0.000 0.977 45 E CA 1.886 58.276 56.400 -0.016 0.000 0.820 45 E CB -0.444 29.247 29.700 -0.014 0.000 0.770 45 E HN -0.475 7.877 8.360 -0.013 0.000 0.462 46 R N -3.266 117.224 120.500 -0.017 0.000 2.092 46 R HA -0.159 4.172 4.340 -0.016 0.000 0.231 46 R C 1.159 177.444 176.300 -0.024 0.000 1.119 46 R CA 2.154 58.242 56.100 -0.019 0.000 0.970 46 R CB -0.330 29.959 30.300 -0.019 0.000 0.864 46 R HN 0.138 8.294 8.270 -0.016 0.104 0.440 47 A N -3.854 118.949 122.820 -0.028 0.000 2.252 47 A HA 0.248 4.541 4.320 -0.045 0.000 0.213 47 A C -0.309 177.257 177.584 -0.029 0.000 1.188 47 A CA -0.064 51.950 52.037 -0.037 0.000 0.863 47 A CB 1.452 20.425 19.000 -0.045 0.000 0.893 47 A HN -0.517 7.600 8.150 -0.024 0.018 0.495 48 G N -1.676 107.110 108.800 -0.023 0.000 2.225 48 G HA2 -0.291 3.652 3.960 -0.028 0.000 0.264 48 G HA3 -0.291 3.656 3.960 -0.021 0.000 0.264 48 G C -0.950 173.936 174.900 -0.023 0.000 1.060 48 G CA 0.563 45.648 45.100 -0.024 0.000 0.833 48 G HN -0.374 7.746 8.290 -0.022 0.157 0.498 49 V N -6.298 113.607 119.914 -0.015 0.000 3.164 49 V HA 0.413 4.538 4.120 0.009 0.000 0.313 49 V C -2.305 173.792 176.094 0.005 0.000 1.188 49 V CA -3.164 59.138 62.300 0.003 0.000 1.058 49 V CB 2.524 34.353 31.823 0.011 0.000 1.110 49 V HN -0.367 7.813 8.190 -0.017 0.000 0.453 50 K N 0.182 120.599 120.400 0.028 0.000 2.413 50 K HA 0.355 4.812 4.320 0.012 -0.130 0.257 50 K C -1.540 175.077 176.600 0.028 0.000 0.946 50 K CA -1.268 55.035 56.287 0.027 0.000 0.823 50 K CB 2.547 35.072 32.500 0.042 0.000 1.109 50 K HN -0.316 7.964 8.250 0.051 0.000 0.427 51 M N 6.108 125.718 119.600 0.016 0.000 2.114 51 M HA 0.226 4.880 4.480 0.016 -0.164 0.332 51 M C -0.737 175.570 176.300 0.012 0.000 1.014 51 M CA -0.848 54.460 55.300 0.013 0.000 0.956 51 M CB 1.676 34.279 32.600 0.005 0.000 1.551 51 M HN 0.595 9.071 8.290 0.011 -0.179 0.427 52 I N 6.179 126.758 120.570 0.015 0.000 2.287 52 I HA 0.185 4.361 4.170 0.011 0.000 0.290 52 I C -2.336 173.786 176.117 0.008 0.000 1.069 52 I CA -1.678 59.630 61.300 0.012 0.000 1.237 52 I CB 1.402 39.411 38.000 0.016 0.000 1.418 52 I HN 0.596 8.817 8.210 0.017 0.000 0.481 53 L N 9.706 130.933 121.223 0.006 0.000 2.312 53 L HA 0.161 4.504 4.340 0.004 0.000 0.287 53 L C -0.226 176.647 176.870 0.004 0.000 1.091 53 L CA -1.142 53.700 54.840 0.004 0.000 0.846 53 L CB -1.305 40.755 42.059 0.002 0.000 1.219 53 L HN 0.379 8.613 8.230 0.006 0.000 0.439 54 I N 7.014 127.586 120.570 0.004 0.000 2.455 54 I HA -0.363 3.809 4.170 0.004 0.000 0.303 54 I C -0.794 175.325 176.117 0.003 0.000 1.180 54 I CA 1.356 62.658 61.300 0.004 0.000 1.469 54 I CB -2.351 35.651 38.000 0.004 0.000 1.480 54 I HN 0.295 8.508 8.210 0.004 0.000 0.669 55 Q N 4.114 123.915 119.800 0.002 0.000 2.391 55 Q HA -0.062 4.279 4.340 0.001 0.000 0.211 55 Q C 0.530 176.531 176.000 0.002 0.000 0.908 55 Q CA 1.386 57.190 55.803 0.002 0.000 0.920 55 Q CB 0.935 29.674 28.738 0.001 0.000 1.056 55 Q HN -0.315 7.939 8.270 0.003 0.017 0.523 56 D N -2.659 117.743 120.400 0.002 0.000 2.431 56 D HA 0.097 4.738 4.640 0.002 0.000 0.213 56 D C 1.573 177.874 176.300 0.002 0.000 1.130 56 D CA -0.429 53.572 54.000 0.002 0.000 0.834 56 D CB -0.050 40.751 40.800 0.002 0.000 0.985 56 D HN -0.021 8.350 8.370 0.003 0.000 0.504 57 G N -0.808 107.993 108.800 0.002 0.000 2.471 57 G HA2 -0.171 3.791 3.960 0.003 0.000 0.219 57 G HA3 -0.171 3.791 3.960 0.003 0.000 0.219 57 G C -0.710 174.191 174.900 0.002 0.000 1.125 57 G CA 0.578 45.680 45.100 0.002 0.000 0.775 57 G HN 0.115 8.343 8.290 0.002 0.063 0.548 58 S N -2.186 113.515 115.700 0.002 0.000 3.697 58 S HA -0.480 3.991 4.470 0.001 0.000 0.638 58 S C 0.635 175.236 174.600 0.001 0.000 2.176 58 S CA 1.396 59.597 58.200 0.001 0.000 2.349 58 S CB -0.213 62.987 63.200 0.001 0.000 0.329 58 S HN -0.706 7.561 8.310 0.002 0.044 1.794 59 Q N -2.699 117.102 119.800 0.001 0.000 2.540 59 Q HA -0.449 3.892 4.340 0.001 0.000 0.186 59 Q C -0.212 175.789 176.000 0.001 0.000 2.876 59 Q CA 2.827 58.630 55.803 0.001 0.000 0.213 59 Q CB -1.505 27.233 28.738 0.001 0.000 0.199 59 Q HN 0.728 8.999 8.270 0.001 0.000 0.403 60 N N -1.374 117.326 118.700 0.001 0.000 2.235 60 N HA 0.138 4.878 4.740 0.000 0.000 0.209 60 N C 1.052 176.563 175.510 0.001 0.000 1.122 60 N CA 1.030 54.081 53.050 0.001 0.000 0.845 60 N CB 0.481 38.969 38.487 0.001 0.000 1.004 60 N HN 0.323 8.632 8.380 0.001 0.071 0.499 61 T N -2.462 112.092 114.554 0.001 0.000 2.881 61 T HA -0.321 4.030 4.350 0.001 0.000 0.270 61 T C 0.576 175.276 174.700 0.000 0.000 1.068 61 T CA 3.116 65.216 62.100 0.001 0.000 1.131 61 T CB -0.201 68.667 68.868 0.001 0.000 0.871 61 T HN -0.143 7.999 8.240 0.001 0.098 0.479 62 N N -0.583 118.117 118.700 0.000 0.000 2.461 62 N HA -0.062 4.678 4.740 0.000 0.000 0.188 62 N C -0.763 174.747 175.510 -0.000 0.000 1.134 62 N CA 1.223 54.273 53.050 0.000 0.000 0.878 62 N CB 0.044 38.531 38.487 0.000 0.000 0.972 62 N HN 0.089 8.444 8.380 0.000 0.025 0.456 63 V N -4.092 115.822 119.914 0.000 0.000 3.856 63 V HA 0.447 4.567 4.120 -0.000 0.000 0.302 63 V C -1.561 174.533 176.094 -0.000 0.000 1.389 63 V CA -2.243 60.057 62.300 -0.000 0.000 0.964 63 V CB 1.828 33.651 31.823 -0.000 0.000 1.227 63 V HN -0.311 7.664 8.190 0.000 0.214 0.474 64 D N 0.923 121.322 120.400 -0.000 0.000 2.443 64 D HA 0.044 4.911 4.640 -0.000 -0.228 0.234 64 D C -0.277 176.023 176.300 0.000 0.000 1.172 64 D CA 1.516 55.516 54.000 -0.000 0.000 0.878 64 D CB 0.325 41.125 40.800 -0.000 0.000 1.204 64 D HN 0.034 8.404 8.370 -0.000 0.000 0.453 65 K N 1.031 121.431 120.400 0.000 0.000 2.244 65 K HA 0.558 4.878 4.320 0.001 0.000 0.260 65 K C -2.131 174.470 176.600 0.001 0.000 0.951 65 K CA -3.887 52.400 56.287 0.000 0.000 0.826 65 K CB 0.644 33.144 32.500 0.000 0.000 1.108 65 K HN 0.510 8.708 8.250 -0.000 0.051 0.433 66 P HA 0.153 4.688 4.420 0.001 -0.114 0.280 66 P C -2.184 175.118 177.300 0.003 0.000 1.300 66 P CA -0.249 62.852 63.100 0.002 0.000 0.785 66 P CB -0.230 31.472 31.700 0.002 0.000 0.874 67 L N 5.938 127.162 121.223 0.002 0.000 2.305 67 L HA 0.762 5.321 4.340 0.004 -0.216 0.284 67 L C -1.831 175.042 176.870 0.005 0.000 1.013 67 L CA -1.735 53.107 54.840 0.003 0.000 0.819 67 L CB 2.935 44.995 42.059 0.002 0.000 1.227 67 L HN 0.907 9.138 8.230 0.002 0.000 0.417 68 R N 7.582 128.087 120.500 0.008 0.000 2.288 68 R HA 0.467 5.024 4.340 0.008 -0.211 0.326 68 R C -0.885 175.425 176.300 0.016 0.000 0.959 68 R CA -1.649 54.458 56.100 0.011 0.000 0.834 68 R CB 1.396 31.703 30.300 0.012 0.000 1.157 68 R HN 0.152 8.427 8.270 0.009 0.000 0.470 69 I N 6.412 126.991 120.570 0.015 0.000 2.301 69 I HA 0.366 4.733 4.170 0.023 -0.183 0.292 69 I C -0.687 175.451 176.117 0.035 0.000 1.046 69 I CA -0.023 61.290 61.300 0.021 0.000 1.282 69 I CB 0.275 38.282 38.000 0.012 0.000 1.409 69 I HN 0.960 9.059 8.210 0.011 0.117 0.484 70 I N 6.802 127.407 120.570 0.058 0.000 2.378 70 I HA 0.923 5.357 4.170 0.060 -0.228 0.291 70 I C -0.385 175.829 176.117 0.163 0.000 0.992 70 I CA -1.939 59.415 61.300 0.090 0.000 1.154 70 I CB 1.517 39.578 38.000 0.101 0.000 1.315 70 I HN 0.866 9.110 8.210 0.056 0.000 0.448 71 G N 5.220 114.134 108.800 0.191 0.000 2.439 71 G HA2 -0.089 4.323 3.960 0.752 0.000 0.186 71 G HA3 -0.089 4.028 3.960 0.261 0.000 0.186 71 G C -2.778 172.265 174.900 0.239 0.000 1.260 71 G CA 0.281 45.591 45.100 0.350 0.000 1.020 71 G HN 0.540 8.896 8.290 0.110 0.000 0.470 72 D N 2.952 123.474 120.400 0.203 0.000 2.390 72 D HA 0.359 5.080 4.640 0.135 0.000 0.249 72 D C -0.465 175.890 176.300 0.093 0.000 1.144 72 D CA -2.400 51.681 54.000 0.134 0.000 0.880 72 D CB 0.944 41.811 40.800 0.112 0.000 1.182 72 D HN 0.127 8.609 8.370 0.186 0.000 0.451 73 P HA -0.207 4.242 4.420 0.050 0.000 0.219 73 P C 0.733 178.102 177.300 0.115 0.000 1.146 73 P CA 2.012 65.153 63.100 0.069 0.000 0.808 73 P CB 0.081 31.809 31.700 0.048 0.000 0.779 74 Y N -0.568 119.722 120.300 -0.017 0.000 2.206 74 Y HA -0.261 4.280 4.550 -0.015 0.000 0.292 74 Y C 0.794 176.690 175.900 -0.007 0.000 1.123 74 Y CA 2.593 60.683 58.100 -0.016 0.000 1.142 74 Y CB 0.630 39.074 38.460 -0.027 0.000 1.006 74 Y HN 0.077 8.729 8.280 0.205 -0.249 0.518 75 K N -0.893 119.458 120.400 -0.082 0.000 2.243 75 K HA -0.218 3.905 4.320 -0.328 0.000 0.201 75 K C 2.353 178.902 176.600 -0.085 0.000 1.051 75 K CA 2.900 59.089 56.287 -0.164 0.000 0.970 75 K CB -0.259 32.194 32.500 -0.079 0.000 0.755 75 K HN -0.628 7.905 8.250 0.069 -0.241 0.465 76 V N 2.048 121.950 119.914 -0.021 0.000 2.343 76 V HA -0.477 3.640 4.120 -0.005 0.000 0.247 76 V C 2.241 178.320 176.094 -0.024 0.000 1.051 76 V CA 4.874 67.171 62.300 -0.006 0.000 1.036 76 V CB -0.463 31.374 31.823 0.023 0.000 0.654 76 V HN 0.823 8.913 8.190 0.012 0.107 0.451 77 Q N -1.515 118.267 119.800 -0.030 0.000 2.083 77 Q HA -0.235 4.094 4.340 -0.017 0.000 0.198 77 Q C 2.567 178.528 176.000 -0.066 0.000 0.969 77 Q CA 2.984 58.768 55.803 -0.031 0.000 0.838 77 Q CB -0.604 28.133 28.738 -0.003 0.000 0.900 77 Q HN -0.562 7.687 8.270 -0.022 0.007 0.436 78 Q N 0.068 119.788 119.800 -0.133 0.000 2.124 78 Q HA -0.299 3.968 4.340 -0.122 0.000 0.202 78 Q C 2.471 178.414 176.000 -0.095 0.000 0.977 78 Q CA 2.915 58.628 55.803 -0.150 0.000 0.850 78 Q CB -0.159 28.419 28.738 -0.266 0.000 0.901 78 Q HN -0.369 7.795 8.270 -0.177 0.000 0.429 79 A N -0.927 121.845 122.820 -0.081 0.000 1.929 79 A HA -0.192 4.097 4.320 -0.052 0.000 0.216 79 A C 1.522 179.085 177.584 -0.034 0.000 1.176 79 A CA 2.852 54.859 52.037 -0.051 0.000 0.628 79 A CB -0.580 18.396 19.000 -0.039 0.000 0.816 79 A HN 0.528 8.501 8.150 -0.092 0.121 0.444 80 C N -0.391 118.891 119.300 -0.031 0.000 2.436 80 C HA -0.447 4.004 4.460 -0.015 0.000 0.277 80 C C 1.529 176.507 174.990 -0.021 0.000 1.241 80 C CA 3.601 62.607 59.018 -0.020 0.000 1.721 80 C CB -0.433 27.298 27.740 -0.014 0.000 2.043 80 C HN 0.165 8.186 8.230 -0.036 0.188 0.472 81 E N -1.373 118.811 120.200 -0.026 0.000 2.268 81 E HA -0.390 3.950 4.350 -0.017 0.000 0.195 81 E C 2.603 179.188 176.600 -0.025 0.000 0.995 81 E CA 2.582 58.968 56.400 -0.023 0.000 0.836 81 E CB -0.407 29.277 29.700 -0.026 0.000 0.763 81 E HN 0.331 8.560 8.360 -0.033 0.111 0.491 82 M N 0.420 120.001 119.600 -0.031 0.000 2.064 82 M HA -0.243 4.220 4.480 -0.028 0.000 0.260 82 M C 1.762 178.050 176.300 -0.020 0.000 1.073 82 M CA 3.804 59.087 55.300 -0.029 0.000 1.124 82 M CB 0.405 32.984 32.600 -0.035 0.000 1.326 82 M HN -0.338 7.779 8.290 -0.037 0.150 0.410 83 V N -3.715 116.188 119.914 -0.018 0.000 2.719 83 V HA -0.237 3.875 4.120 -0.012 0.000 0.252 83 V C 1.595 177.683 176.094 -0.010 0.000 1.065 83 V CA 3.055 65.347 62.300 -0.013 0.000 1.086 83 V CB -0.815 31.002 31.823 -0.011 0.000 0.700 83 V HN 0.036 8.214 8.190 -0.020 0.000 0.467 84 M N 0.430 120.024 119.600 -0.011 0.000 2.319 84 M HA -0.358 4.118 4.480 -0.007 0.000 0.265 84 M C 0.981 177.276 176.300 -0.008 0.000 1.068 84 M CA 3.767 59.062 55.300 -0.008 0.000 1.118 84 M CB -0.354 32.241 32.600 -0.008 0.000 1.395 84 M HN 0.606 8.782 8.290 -0.013 0.106 0.435 85 D N 0.356 120.750 120.400 -0.010 0.000 2.097 85 D HA -0.255 4.380 4.640 -0.008 0.000 0.195 85 D C 2.706 179.001 176.300 -0.008 0.000 0.989 85 D CA 3.549 57.543 54.000 -0.009 0.000 0.827 85 D CB 0.020 40.813 40.800 -0.011 0.000 0.966 85 D HN -0.589 7.669 8.370 -0.013 0.105 0.456 86 I N -0.287 120.278 120.570 -0.008 0.000 2.361 86 I HA -0.395 3.771 4.170 -0.007 0.000 0.251 86 I C 2.090 178.204 176.117 -0.006 0.000 1.133 86 I CA 3.022 64.318 61.300 -0.007 0.000 1.413 86 I CB -0.075 37.921 38.000 -0.008 0.000 1.073 86 I HN -0.707 7.497 8.210 -0.010 0.000 0.424 87 L N -2.697 118.522 121.223 -0.006 0.000 2.418 87 L HA -0.157 4.181 4.340 -0.004 0.000 0.218 87 L C 0.530 177.397 176.870 -0.004 0.000 1.125 87 L CA 1.438 56.275 54.840 -0.004 0.000 0.835 87 L CB -0.135 41.922 42.059 -0.004 0.000 0.953 87 L HN -0.508 7.580 8.230 -0.007 0.138 0.454 88 R N -4.037 116.460 120.500 -0.004 0.000 2.393 88 R HA 0.110 4.448 4.340 -0.003 0.000 0.244 88 R C -0.442 175.856 176.300 -0.003 0.000 0.920 88 R CA -1.286 54.812 56.100 -0.004 0.000 1.076 88 R CB -0.061 30.237 30.300 -0.004 0.000 1.119 88 R HN -0.564 7.545 8.270 -0.005 0.159 0.524 89 E N 0.000 120.198 120.200 -0.004 0.000 2.725 89 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 89 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 89 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 89 E HN 0.000 8.147 8.360 -0.004 0.210 0.440