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 1fw7_5_A DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 Q N 1.285 121.075 119.800 -0.016 0.000 2.276 2 Q HA 0.049 4.381 4.340 -0.013 0.000 0.267 2 Q C -0.637 175.344 176.000 -0.033 0.000 1.135 2 Q CA -0.131 55.662 55.803 -0.016 0.000 0.910 2 Q CB -0.055 28.678 28.738 -0.008 0.000 1.271 2 Q HN 0.058 8.321 8.270 -0.012 0.000 0.417 3 V N 7.565 127.458 119.914 -0.035 0.000 2.924 3 V HA -0.135 3.931 4.120 -0.090 0.000 0.305 3 V C -0.473 175.577 176.094 -0.073 0.000 1.073 3 V CA 0.049 62.312 62.300 -0.062 0.000 1.098 3 V CB 1.579 33.381 31.823 -0.035 0.000 1.000 3 V HN 0.134 8.311 8.190 -0.022 0.000 0.484 4 I N 5.366 125.850 120.570 -0.144 0.000 2.412 4 I HA 0.124 4.246 4.170 -0.080 0.000 0.279 4 I C -1.534 174.489 176.117 -0.157 0.000 1.063 4 I CA -0.573 60.633 61.300 -0.155 0.000 1.193 4 I CB -0.402 37.459 38.000 -0.233 0.000 1.370 4 I HN 0.093 8.178 8.210 -0.209 0.000 0.479 5 N N 2.113 120.791 118.700 -0.036 0.000 2.307 5 N HA 0.225 5.052 4.740 0.144 0.000 0.248 5 N C -1.233 174.274 175.510 -0.006 0.000 1.322 5 N CA -1.009 52.081 53.050 0.066 0.000 0.861 5 N CB 1.070 39.642 38.487 0.141 0.000 1.303 5 N HN 0.109 8.475 8.380 -0.023 0.000 0.498 6 T N -3.378 111.165 114.554 -0.019 0.000 2.934 6 T HA 0.236 4.511 4.350 -0.125 0.000 0.283 6 T C 0.921 175.625 174.700 0.006 0.000 1.005 6 T CA -1.372 60.706 62.100 -0.036 0.000 1.041 6 T CB 1.574 70.460 68.868 0.029 0.000 1.042 6 T HN -0.537 7.698 8.240 -0.009 0.000 0.505 7 F N 1.400 121.394 119.950 0.073 0.000 2.069 7 F HA -0.435 4.153 4.527 0.102 0.000 0.298 7 F C 1.954 177.799 175.800 0.076 0.000 1.113 7 F CA 5.061 63.109 58.000 0.081 0.000 1.214 7 F CB -0.438 38.601 39.000 0.065 0.000 0.978 7 F HN 0.798 9.157 8.300 0.099 0.000 0.474 8 D N -2.916 117.641 120.400 0.262 0.000 2.123 8 D HA -0.135 4.600 4.640 0.159 0.000 0.200 8 D C 2.289 178.660 176.300 0.119 0.000 0.976 8 D CA 3.913 58.008 54.000 0.159 0.000 0.831 8 D CB -0.625 40.243 40.800 0.115 0.000 0.974 8 D HN 0.091 8.619 8.370 0.264 0.000 0.469 9 G N -0.798 108.064 108.800 0.103 0.000 2.402 9 G HA2 -0.203 3.805 3.960 0.080 0.000 0.216 9 G HA3 -0.203 3.792 3.960 0.058 0.000 0.216 9 G C 1.513 176.469 174.900 0.093 0.000 1.162 9 G CA 1.960 47.108 45.100 0.080 0.000 0.777 9 G HN -0.406 7.948 8.290 0.106 0.000 0.539 10 V N 2.601 122.564 119.914 0.081 0.000 2.453 10 V HA -0.387 3.743 4.120 0.017 0.000 0.247 10 V C 1.494 177.655 176.094 0.111 0.000 1.048 10 V CA 3.460 65.802 62.300 0.071 0.000 1.049 10 V CB -0.405 31.468 31.823 0.084 0.000 0.672 10 V HN 0.117 8.360 8.190 0.089 0.000 0.457 11 A N -0.137 122.763 122.820 0.133 0.000 1.883 11 A HA -0.425 3.982 4.320 0.144 0.000 0.217 11 A C 1.843 179.462 177.584 0.059 0.000 1.186 11 A CA 3.558 55.670 52.037 0.125 0.000 0.624 11 A CB -1.035 18.054 19.000 0.148 0.000 0.822 11 A HN -0.262 7.980 8.150 0.154 0.000 0.444 12 D N -1.556 118.879 120.400 0.058 0.000 2.144 12 D HA -0.265 4.354 4.640 -0.035 0.000 0.200 12 D C 1.732 178.010 176.300 -0.037 0.000 0.978 12 D CA 3.055 57.054 54.000 -0.001 0.000 0.833 12 D CB 0.162 40.971 40.800 0.014 0.000 0.961 12 D HN -0.353 8.067 8.370 0.084 0.000 0.470 13 Y N 0.278 120.534 120.300 -0.073 0.000 2.293 13 Y HA -0.301 4.236 4.550 -0.022 0.000 0.291 13 Y C 1.472 177.310 175.900 -0.104 0.000 1.137 13 Y CA 3.612 61.693 58.100 -0.032 0.000 1.202 13 Y CB 0.206 38.670 38.460 0.008 0.000 0.990 13 Y HN -0.565 7.761 8.280 0.215 0.083 0.537 14 L N -0.372 120.853 121.223 0.003 0.000 2.023 14 L HA -0.347 4.032 4.340 -0.173 -0.142 0.205 14 L C 2.713 179.235 176.870 -0.581 0.000 1.073 14 L CA 2.769 57.449 54.840 -0.268 0.000 0.745 14 L CB -0.158 41.776 42.059 -0.207 0.000 0.900 14 L HN 0.003 8.161 8.230 0.054 0.104 0.435 15 Q N -2.923 116.627 119.800 -0.417 0.000 2.197 15 Q HA -0.322 3.726 4.340 -0.487 0.000 0.207 15 Q C 2.057 177.762 176.000 -0.491 0.000 0.984 15 Q CA 2.775 58.342 55.803 -0.393 0.000 0.869 15 Q CB -0.468 28.145 28.738 -0.209 0.000 0.906 15 Q HN -0.198 7.925 8.270 -0.244 0.000 0.426 16 T N 0.552 114.740 114.554 -0.610 0.000 2.671 16 T HA -0.178 3.737 4.350 -0.725 0.000 0.250 16 T C 1.498 175.497 174.700 -1.167 0.000 1.068 16 T CA 2.986 64.551 62.100 -0.892 0.000 1.177 16 T CB 0.420 68.618 68.868 -1.117 0.000 0.876 16 T HN -0.310 7.511 8.240 -0.504 0.116 0.405 17 Y N -3.923 115.922 120.300 -0.758 0.000 2.500 17 Y HA -0.061 4.134 4.550 -0.591 0.000 0.270 17 Y C -0.921 174.704 175.900 -0.458 0.000 1.134 17 Y CA 0.549 58.279 58.100 -0.616 0.000 1.293 17 Y CB 0.551 38.696 38.460 -0.525 0.000 1.063 17 Y HN -0.442 7.424 8.280 -0.689 0.000 0.534 18 H N -5.116 113.827 119.070 -0.211 0.000 2.886 18 H HA -0.319 3.832 4.556 -0.880 -0.123 0.294 18 H C -1.417 174.026 175.328 0.192 0.000 1.246 18 H CA 0.849 56.770 56.048 -0.211 0.000 1.142 18 H CB -2.917 26.852 29.762 0.013 0.000 1.358 18 H HN 0.051 7.849 8.280 -0.569 0.141 0.406 19 K N -6.861 113.680 120.400 0.235 0.000 2.617 19 K HA 0.180 4.763 4.320 0.438 0.000 0.293 19 K C -1.880 174.878 176.600 0.263 0.000 1.034 19 K CA -1.985 54.489 56.287 0.312 0.000 0.884 19 K CB 2.663 35.310 32.500 0.246 0.000 1.541 19 K HN -0.806 7.503 8.250 0.118 0.012 0.409 20 L N -0.352 120.986 121.223 0.191 0.000 2.474 20 L HA 0.062 4.397 4.340 -0.008 0.000 0.259 20 L C -0.723 176.099 176.870 -0.081 0.000 1.232 20 L CA -1.028 53.833 54.840 0.035 0.000 0.821 20 L CB -0.786 41.334 42.059 0.102 0.000 1.108 20 L HN 0.243 8.605 8.230 0.220 0.000 0.495 21 P HA 0.080 4.213 4.420 -0.478 0.000 0.275 21 P C -0.037 177.011 177.300 -0.420 0.000 1.266 21 P CA -1.318 61.387 63.100 -0.658 0.000 0.793 21 P CB 0.833 31.930 31.700 -1.006 0.000 1.074 22 D N -1.351 118.868 120.400 -0.301 0.000 2.347 22 D HA -0.275 4.297 4.640 -0.113 0.000 0.215 22 D C 0.243 176.449 176.300 -0.157 0.000 0.976 22 D CA 2.199 56.099 54.000 -0.166 0.000 0.884 22 D CB -0.531 40.198 40.800 -0.118 0.000 0.915 22 D HN 0.654 8.840 8.370 -0.307 0.000 0.526 23 N N -1.699 116.840 118.700 -0.269 0.000 2.461 23 N HA -0.135 4.544 4.740 -0.101 0.000 0.188 23 N C -1.185 174.347 175.510 0.036 0.000 1.134 23 N CA 0.147 53.102 53.050 -0.157 0.000 0.878 23 N CB -0.257 38.107 38.487 -0.205 0.000 0.972 23 N HN 0.093 8.124 8.380 -0.455 0.076 0.456 24 Y N -1.162 119.062 120.300 -0.126 0.000 2.320 24 Y HA 0.154 4.742 4.550 -0.181 -0.146 0.334 24 Y C -0.206 175.629 175.900 -0.107 0.000 1.055 24 Y CA -1.867 56.156 58.100 -0.129 0.000 1.143 24 Y CB 0.337 38.748 38.460 -0.083 0.000 1.193 24 Y HN -0.991 7.159 8.280 -0.123 0.057 0.477 25 I N -2.370 118.202 120.570 0.003 0.000 2.603 25 I HA 0.586 4.839 4.170 0.002 -0.082 0.300 25 I C 0.172 176.238 176.117 -0.086 0.000 1.017 25 I CA -2.345 58.927 61.300 -0.047 0.000 1.098 25 I CB 3.581 41.526 38.000 -0.091 0.000 1.279 25 I HN 0.340 8.502 8.210 -0.081 0.000 0.437 26 T N 0.381 114.913 114.554 -0.037 0.000 2.899 26 T HA 0.236 4.724 4.350 -0.032 -0.158 0.295 26 T C 1.289 175.956 174.700 -0.055 0.000 1.033 26 T CA -1.467 60.617 62.100 -0.026 0.000 1.084 26 T CB 1.601 70.484 68.868 0.025 0.000 0.979 26 T HN 0.218 8.765 8.240 -0.007 -0.311 0.532 27 K N 3.173 123.560 120.400 -0.022 0.000 2.152 27 K HA -0.463 3.764 4.320 -0.155 0.000 0.206 27 K C 2.269 178.976 176.600 0.178 0.000 1.048 27 K CA 4.436 60.757 56.287 0.056 0.000 0.933 27 K CB -0.409 32.202 32.500 0.185 0.000 0.721 27 K HN -0.017 8.610 8.250 0.005 -0.374 0.447 28 S N -1.376 114.391 115.700 0.113 0.000 2.351 28 S HA -0.325 4.225 4.470 0.132 0.000 0.220 28 S C 1.774 176.436 174.600 0.103 0.000 1.035 28 S CA 2.912 61.177 58.200 0.108 0.000 1.031 28 S CB -0.509 62.733 63.200 0.071 0.000 0.928 28 S HN 0.040 8.392 8.310 0.080 0.006 0.433 29 E N 2.553 122.788 120.200 0.059 0.000 2.038 29 E HA -0.422 3.957 4.350 0.049 0.000 0.195 29 E C 2.361 178.999 176.600 0.063 0.000 1.000 29 E CA 2.524 58.950 56.400 0.043 0.000 0.803 29 E CB -0.179 29.527 29.700 0.011 0.000 0.750 29 E HN -0.864 7.452 8.360 0.039 0.067 0.448 30 A N -0.857 121.980 122.820 0.028 0.000 1.884 30 A HA -0.526 3.794 4.320 0.000 0.000 0.219 30 A C 2.137 179.924 177.584 0.337 0.000 1.197 30 A CA 3.507 55.583 52.037 0.065 0.000 0.637 30 A CB -0.865 17.928 19.000 -0.346 0.000 0.827 30 A HN 0.060 8.184 8.150 -0.042 0.000 0.450 31 Q N -0.896 119.170 119.800 0.443 0.000 2.096 31 Q HA -0.329 4.421 4.340 0.387 -0.178 0.204 31 Q C 3.356 179.456 176.000 0.167 0.000 0.982 31 Q CA 2.808 58.811 55.803 0.333 0.000 0.850 31 Q CB 0.153 29.033 28.738 0.236 0.000 0.901 31 Q HN -0.299 8.141 8.270 0.404 0.072 0.422 32 A N -0.439 122.459 122.820 0.130 0.000 1.948 32 A HA -0.196 4.164 4.320 0.066 0.000 0.220 32 A C 1.234 178.865 177.584 0.077 0.000 1.177 32 A CA 2.557 54.642 52.037 0.081 0.000 0.636 32 A CB -0.609 18.429 19.000 0.064 0.000 0.815 32 A HN -0.091 8.141 8.150 0.136 0.000 0.449 33 L N -5.323 115.959 121.223 0.098 0.000 2.478 33 L HA -0.197 4.179 4.340 0.059 0.000 0.223 33 L C 0.293 177.218 176.870 0.092 0.000 1.140 33 L CA 0.264 55.154 54.840 0.083 0.000 0.842 33 L CB 0.319 42.423 42.059 0.076 0.000 0.953 33 L HN -0.579 7.591 8.230 0.123 0.134 0.452 34 G N -4.652 104.217 108.800 0.115 0.000 2.184 34 G HA2 -0.259 3.764 3.960 0.046 0.000 0.206 34 G HA3 -0.259 3.735 3.960 0.057 0.000 0.206 34 G C -0.543 174.418 174.900 0.100 0.000 0.995 34 G CA -0.729 44.417 45.100 0.077 0.000 0.651 34 G HN -0.527 7.665 8.290 0.143 0.184 0.511 35 W N 1.600 122.888 121.300 -0.020 0.000 2.391 35 W HA -0.432 4.203 4.660 -0.042 0.000 0.339 35 W C -1.623 174.875 176.519 -0.035 0.000 1.252 35 W CA 1.400 58.725 57.345 -0.034 0.000 1.304 35 W CB 0.539 29.979 29.460 -0.034 0.000 1.179 35 W HN -0.598 7.719 8.180 0.317 0.053 0.567 36 V N 8.771 128.308 119.914 -0.630 0.000 2.409 36 V HA 0.164 3.684 4.120 -0.999 0.000 0.290 36 V C -0.399 175.044 176.094 -1.084 0.000 1.017 36 V CA -1.836 59.952 62.300 -0.854 0.000 0.841 36 V CB 1.272 32.866 31.823 -0.382 0.000 1.003 36 V HN 0.712 9.113 8.190 -0.338 -0.414 0.426 37 A N 8.422 130.328 122.820 -1.524 0.000 1.958 37 A HA -0.412 3.787 4.320 -0.202 0.000 0.221 37 A C 1.710 179.130 177.584 -0.273 0.000 1.178 37 A CA 3.486 55.158 52.037 -0.607 0.000 0.642 37 A CB -0.641 18.167 19.000 -0.321 0.000 0.816 37 A HN 0.564 7.441 8.150 -2.121 0.000 0.453 38 S N -4.750 110.806 115.700 -0.240 0.000 2.461 38 S HA -0.150 4.425 4.470 0.175 0.000 0.228 38 S C 0.784 175.390 174.600 0.008 0.000 1.005 38 S CA 2.003 60.197 58.200 -0.009 0.000 0.942 38 S CB -0.253 62.917 63.200 -0.049 0.000 0.776 38 S HN -0.016 8.049 8.310 -0.375 0.020 0.514 39 K N -2.190 118.107 120.400 -0.172 0.000 2.353 39 K HA 0.080 4.396 4.320 -0.007 0.000 0.195 39 K C 0.215 176.657 176.600 -0.263 0.000 1.031 39 K CA -0.300 55.912 56.287 -0.123 0.000 1.079 39 K CB 0.884 33.316 32.500 -0.114 0.000 0.857 39 K HN -0.332 7.553 8.250 -0.303 0.182 0.535 40 G N -0.813 107.585 108.800 -0.671 0.000 2.159 40 G HA2 -0.390 2.200 3.960 -2.405 0.000 0.256 40 G HA3 -0.390 2.564 3.960 -1.676 0.000 0.256 40 G C -0.919 173.717 174.900 -0.439 0.000 0.977 40 G CA 0.776 45.024 45.100 -1.420 0.000 0.652 40 G HN 0.429 8.233 8.290 -0.602 0.124 0.531 41 N N -1.751 116.877 118.700 -0.121 0.000 2.451 41 N HA 0.042 4.780 4.740 -0.003 0.000 0.264 41 N C -0.433 175.190 175.510 0.189 0.000 1.167 41 N CA -1.059 52.010 53.050 0.031 0.000 0.898 41 N CB -0.431 38.068 38.487 0.019 0.000 1.176 41 N HN -0.612 7.697 8.380 -0.117 0.001 0.507 42 L N 1.023 122.390 121.223 0.240 0.000 2.083 42 L HA -0.248 4.184 4.340 0.153 0.000 0.209 42 L C 0.346 177.273 176.870 0.095 0.000 1.083 42 L CA 2.698 57.611 54.840 0.122 0.000 0.752 42 L CB -0.079 41.926 42.059 -0.089 0.000 0.899 42 L HN -0.728 7.532 8.230 0.182 0.079 0.433 43 A N -5.935 116.968 122.820 0.139 0.000 2.206 43 A HA -0.196 4.221 4.320 0.162 0.000 0.211 43 A C 0.240 177.870 177.584 0.077 0.000 1.158 43 A CA 1.544 53.657 52.037 0.128 0.000 0.761 43 A CB -0.488 18.571 19.000 0.098 0.000 0.801 43 A HN 0.204 8.419 8.150 0.134 0.015 0.473 44 D N -1.752 118.692 120.400 0.074 0.000 2.324 44 D HA -0.101 4.567 4.640 0.046 0.000 0.212 44 D C 1.296 177.629 176.300 0.056 0.000 0.984 44 D CA 1.988 56.022 54.000 0.056 0.000 0.885 44 D CB 0.866 41.696 40.800 0.051 0.000 0.996 44 D HN -0.404 7.820 8.370 0.091 0.201 0.505 45 V N -3.510 116.448 119.914 0.073 0.000 3.235 45 V HA 0.046 4.200 4.120 0.057 0.000 0.259 45 V C -0.174 175.944 176.094 0.039 0.000 1.133 45 V CA 0.450 62.791 62.300 0.068 0.000 1.128 45 V CB 1.093 32.984 31.823 0.115 0.000 0.757 45 V HN -0.674 7.573 8.190 0.095 0.000 0.469 46 A N -0.545 122.292 122.820 0.029 0.000 3.307 46 A HA 0.409 4.733 4.320 0.006 0.000 0.289 46 A C -2.971 174.628 177.584 0.026 0.000 1.138 46 A CA -1.617 50.422 52.037 0.004 0.000 0.860 46 A CB 0.284 19.257 19.000 -0.046 0.000 1.318 46 A HN -0.528 7.609 8.150 0.043 0.039 0.551 47 P HA 0.096 4.659 4.420 0.074 -0.098 0.281 47 P C 0.236 177.569 177.300 0.054 0.000 1.286 47 P CA 0.297 63.429 63.100 0.052 0.000 0.772 47 P CB -0.958 30.764 31.700 0.036 0.000 0.862 48 G N 4.521 113.380 108.800 0.097 0.000 2.259 48 G HA2 -0.342 3.679 3.960 0.101 0.000 0.217 48 G HA3 -0.342 3.649 3.960 0.052 0.000 0.217 48 G C -0.858 174.109 174.900 0.112 0.000 1.001 48 G CA -0.234 44.922 45.100 0.094 0.000 0.627 48 G HN 0.391 8.771 8.290 0.150 0.000 0.501 49 K N 2.080 122.519 120.400 0.066 0.000 2.132 49 K HA 0.194 4.521 4.320 0.012 0.000 0.241 49 K C -1.865 174.627 176.600 -0.180 0.000 1.000 49 K CA -0.383 55.896 56.287 -0.014 0.000 0.911 49 K CB 2.030 34.505 32.500 -0.043 0.000 1.093 49 K HN -0.608 7.605 8.250 0.055 0.070 0.460 50 S N -1.909 113.622 115.700 -0.281 0.000 2.841 50 S HA 0.333 3.981 4.470 -1.369 0.000 0.318 50 S C -1.224 173.053 174.600 -0.537 0.000 1.127 50 S CA -1.129 56.624 58.200 -0.745 0.000 0.883 50 S CB 2.688 65.499 63.200 -0.649 0.000 1.271 50 S HN 0.353 8.622 8.310 -0.068 0.000 0.567 51 I N 0.111 120.301 120.570 -0.633 0.000 2.577 51 I HA 0.610 4.763 4.170 -0.382 -0.211 0.300 51 I C 0.180 175.967 176.117 -0.551 0.000 0.990 51 I CA -1.574 59.444 61.300 -0.470 0.000 1.283 51 I CB 1.344 39.092 38.000 -0.420 0.000 1.411 51 I HN 0.211 8.299 8.210 -0.760 -0.333 0.515 52 G N 0.731 109.337 108.800 -0.323 0.000 2.404 52 G HA2 0.123 3.952 3.960 -0.218 0.000 0.298 52 G HA3 0.123 3.699 3.960 -0.641 0.000 0.298 52 G C -1.393 173.556 174.900 0.082 0.000 1.577 52 G CA 0.450 45.393 45.100 -0.261 0.000 0.847 52 G HN -0.069 8.115 8.290 -0.178 0.000 0.598 53 G N 1.491 110.422 108.800 0.220 0.000 2.232 53 G HA2 -0.488 3.730 3.960 0.429 0.000 0.226 53 G HA3 -0.488 3.609 3.960 0.228 0.000 0.226 53 G C -0.290 174.697 174.900 0.145 0.000 0.996 53 G CA -0.115 45.144 45.100 0.265 0.000 0.626 53 G HN 0.469 8.923 8.290 0.273 0.000 0.509 54 D N 0.412 120.867 120.400 0.093 0.000 2.335 54 D HA 0.028 4.705 4.640 0.062 0.000 0.236 54 D C -0.106 176.232 176.300 0.063 0.000 1.297 54 D CA 1.327 55.369 54.000 0.069 0.000 0.906 54 D CB 0.869 41.708 40.800 0.065 0.000 1.164 54 D HN -0.324 8.012 8.370 0.071 0.076 0.469 55 I N -3.186 117.418 120.570 0.055 0.000 2.612 55 I HA -0.061 4.246 4.170 0.041 -0.112 0.295 55 I C -0.519 175.660 176.117 0.103 0.000 1.011 55 I CA -1.801 59.529 61.300 0.051 0.000 1.326 55 I CB 0.006 38.013 38.000 0.012 0.000 1.427 55 I HN -0.016 8.225 8.210 0.052 0.000 0.537 56 F N 5.887 125.807 119.950 -0.050 0.000 2.453 56 F HA 0.106 4.542 4.527 -0.152 0.000 0.284 56 F C 0.039 175.746 175.800 -0.154 0.000 1.065 56 F CA -0.505 57.419 58.000 -0.126 0.000 1.411 56 F CB 3.272 42.205 39.000 -0.111 0.000 1.131 56 F HN -0.443 7.988 8.300 0.217 0.000 0.582 57 S N -0.318 115.135 115.700 -0.411 0.000 2.964 57 S HA -0.292 4.040 4.470 -0.230 0.000 0.829 57 S C -1.479 172.511 174.600 -1.017 0.000 0.843 57 S CA -0.341 57.550 58.200 -0.516 0.000 1.458 57 S CB 0.274 63.239 63.200 -0.392 0.000 1.044 57 S HN -0.393 7.898 8.310 -0.032 0.000 0.490 58 N N 6.920 125.316 118.700 -0.507 0.000 2.819 58 N HA -0.055 4.259 4.740 -0.708 0.000 0.284 58 N C -0.096 175.201 175.510 -0.356 0.000 1.196 58 N CA 0.529 53.308 53.050 -0.451 0.000 1.114 58 N CB -1.064 37.351 38.487 -0.120 0.000 1.437 58 N HN 0.492 8.776 8.380 -0.160 0.000 0.518 59 R N 2.237 122.458 120.500 -0.464 0.000 2.140 59 R HA 0.024 4.236 4.340 -0.212 0.000 0.213 59 R C 1.077 177.266 176.300 -0.185 0.000 1.059 59 R CA 1.685 57.620 56.100 -0.275 0.000 1.000 59 R CB 0.324 30.461 30.300 -0.272 0.000 0.910 59 R HN 0.015 7.809 8.270 -0.741 0.031 0.455 60 E N -2.286 117.802 120.200 -0.186 0.000 2.318 60 E HA 0.016 4.329 4.350 -0.061 0.000 0.193 60 E C 0.039 176.588 176.600 -0.085 0.000 0.998 60 E CA -0.300 56.052 56.400 -0.080 0.000 0.859 60 E CB 0.125 29.834 29.700 0.015 0.000 0.812 60 E HN 0.018 8.218 8.360 -0.267 0.000 0.492 61 G N -1.381 107.336 108.800 -0.139 0.000 2.176 61 G HA2 -0.211 3.851 3.960 -0.150 0.000 0.252 61 G HA3 -0.211 3.690 3.960 -0.097 0.000 0.252 61 G C -0.072 174.717 174.900 -0.187 0.000 1.024 61 G CA 0.618 45.634 45.100 -0.140 0.000 0.755 61 G HN -0.187 7.967 8.290 -0.180 0.028 0.507 62 K N -1.475 118.762 120.400 -0.272 0.000 2.137 62 K HA 0.006 4.206 4.320 -0.200 0.000 0.202 62 K C 0.307 176.468 176.600 -0.731 0.000 1.052 62 K CA 0.503 56.561 56.287 -0.382 0.000 0.961 62 K CB 0.689 33.036 32.500 -0.256 0.000 0.741 62 K HN 0.005 8.086 8.250 -0.253 0.018 0.452 63 L N -0.286 120.352 121.223 -0.975 0.000 2.439 63 L HA 0.307 3.896 4.340 -1.251 0.000 0.259 63 L C -2.097 174.437 176.870 -0.559 0.000 1.129 63 L CA -2.548 51.598 54.840 -1.157 0.000 0.803 63 L CB -0.534 40.368 42.059 -1.930 0.000 1.161 63 L HN -0.706 7.006 8.230 -0.864 0.000 0.462 64 P HA 0.001 4.426 4.420 0.008 0.000 0.289 64 P C -0.958 176.551 177.300 0.348 0.000 1.299 64 P CA -0.411 62.739 63.100 0.084 0.000 0.766 64 P CB 0.803 32.616 31.700 0.188 0.000 1.226 65 G N -4.437 104.510 108.800 0.245 0.000 2.351 65 G HA2 -0.110 3.940 3.960 0.150 0.000 0.353 65 G HA3 -0.110 4.069 3.960 0.365 0.000 0.353 65 G C -2.174 172.788 174.900 0.103 0.000 1.358 65 G CA -0.519 44.714 45.100 0.223 0.000 0.995 65 G HN -0.056 8.321 8.290 0.146 0.000 0.611 66 K N -0.756 119.671 120.400 0.045 0.000 2.378 66 K HA 0.285 4.620 4.320 0.024 0.000 0.244 66 K C -0.500 176.098 176.600 -0.002 0.000 1.039 66 K CA -1.470 54.827 56.287 0.017 0.000 0.863 66 K CB 3.044 35.546 32.500 0.003 0.000 1.326 66 K HN -0.039 8.219 8.250 0.013 0.000 0.460 67 S N 0.213 115.908 115.700 -0.009 0.000 2.519 67 S HA -0.331 4.128 4.470 -0.019 0.000 0.310 67 S C 0.399 174.979 174.600 -0.033 0.000 1.201 67 S CA 1.850 60.038 58.200 -0.020 0.000 1.179 67 S CB -0.619 62.570 63.200 -0.019 0.000 1.104 67 S HN 0.295 8.602 8.310 -0.006 0.000 0.527 68 G N 6.511 115.282 108.800 -0.048 0.000 3.709 68 G HA2 -0.216 3.707 3.960 -0.060 0.000 0.196 68 G HA3 -0.216 3.707 3.960 -0.060 0.000 0.196 68 G C -1.506 173.331 174.900 -0.105 0.000 1.177 68 G CA -0.211 44.849 45.100 -0.066 0.000 0.906 68 G HN 0.109 8.370 8.290 -0.048 0.000 0.416 69 R N 5.329 125.753 120.500 -0.126 0.000 2.491 69 R HA -0.035 4.155 4.340 -0.249 0.000 0.283 69 R C -0.595 175.557 176.300 -0.247 0.000 1.072 69 R CA 0.291 56.252 56.100 -0.231 0.000 1.048 69 R CB 0.840 30.973 30.300 -0.278 0.000 0.983 69 R HN -0.225 7.988 8.270 -0.094 0.000 0.450 70 T N 7.243 121.600 114.554 -0.330 0.000 2.952 70 T HA 0.180 4.458 4.350 -0.119 0.000 0.286 70 T C -1.586 172.850 174.700 -0.440 0.000 1.024 70 T CA -0.874 61.075 62.100 -0.252 0.000 1.029 70 T CB 1.713 70.481 68.868 -0.168 0.000 1.094 70 T HN -0.078 7.945 8.240 -0.362 0.000 0.515 71 W N -0.580 120.668 121.300 -0.087 0.000 2.736 71 W HA 0.106 4.684 4.660 -0.137 0.000 0.335 71 W C -1.053 175.388 176.519 -0.130 0.000 1.059 71 W CA -0.780 56.523 57.345 -0.071 0.000 1.226 71 W CB 2.398 31.937 29.460 0.131 0.000 1.416 71 W HN 0.241 8.512 8.180 0.152 0.000 0.505 72 R N -0.225 120.206 120.500 -0.116 0.000 2.919 72 R HA 0.532 4.912 4.340 -0.045 -0.067 0.260 72 R C -1.544 174.594 176.300 -0.270 0.000 1.067 72 R CA -1.338 54.587 56.100 -0.291 0.000 1.003 72 R CB 4.676 34.596 30.300 -0.632 0.000 1.192 72 R HN 0.398 8.515 8.270 -0.256 0.000 0.488 73 E N -1.573 118.603 120.200 -0.039 0.000 2.339 73 E HA 1.007 5.613 4.350 0.163 -0.158 0.262 73 E C -1.868 174.890 176.600 0.263 0.000 0.934 73 E CA -2.128 54.359 56.400 0.146 0.000 0.802 73 E CB 4.334 34.161 29.700 0.212 0.000 1.275 73 E HN 0.025 8.395 8.360 0.017 0.000 0.427 74 A N -2.483 120.471 122.820 0.223 0.000 2.604 74 A HA 0.240 4.456 4.320 -0.172 0.000 0.295 74 A C -2.566 174.911 177.584 -0.180 0.000 1.067 74 A CA -0.516 51.497 52.037 -0.039 0.000 0.683 74 A CB 3.541 22.596 19.000 0.092 0.000 1.281 74 A HN 0.116 8.402 8.150 0.226 0.000 0.407 75 D N 1.504 121.628 120.400 -0.460 0.000 2.348 75 D HA 0.138 4.679 4.640 -0.166 0.000 0.253 75 D C -1.031 175.123 176.300 -0.243 0.000 1.161 75 D CA 0.443 54.261 54.000 -0.304 0.000 0.876 75 D CB 0.682 41.267 40.800 -0.358 0.000 1.160 75 D HN -0.163 7.721 8.370 -0.810 0.000 0.459 76 I N 1.770 122.205 120.570 -0.225 0.000 2.412 76 I HA 0.424 4.630 4.170 -0.255 -0.189 0.296 76 I C 0.266 176.256 176.117 -0.212 0.000 0.987 76 I CA -2.993 58.086 61.300 -0.368 0.000 1.180 76 I CB 0.429 37.805 38.000 -1.039 0.000 1.340 76 I HN -0.571 7.523 8.210 -0.193 0.000 0.455 77 N N 0.721 119.340 118.700 -0.134 0.000 2.828 77 N HA -0.526 4.190 4.740 -0.039 0.000 0.248 77 N C -1.437 174.081 175.510 0.013 0.000 1.044 77 N CA 1.616 54.630 53.050 -0.061 0.000 0.851 77 N CB -0.382 38.054 38.487 -0.085 0.000 1.136 77 N HN 0.829 9.034 8.380 -0.108 0.110 0.572 78 Y N -2.087 118.169 120.300 -0.074 0.000 2.712 78 Y HA -0.206 4.323 4.550 -0.035 0.000 0.333 78 Y C -0.194 175.693 175.900 -0.021 0.000 1.225 78 Y CA 1.951 60.025 58.100 -0.043 0.000 1.499 78 Y CB 0.455 38.883 38.460 -0.053 0.000 1.288 78 Y HN -0.476 7.830 8.280 0.156 0.067 0.575 79 T N 3.036 117.230 114.554 -0.601 0.000 3.391 79 T HA -0.005 4.193 4.350 -0.253 0.000 0.233 79 T C -1.187 173.028 174.700 -0.810 0.000 0.960 79 T CA -0.170 61.639 62.100 -0.485 0.000 1.342 79 T CB 1.236 69.955 68.868 -0.249 0.000 1.124 79 T HN 0.153 8.012 8.240 -0.636 0.000 0.396 80 S N -1.437 113.822 115.700 -0.735 0.000 2.596 80 S HA 0.093 4.198 4.470 -0.608 0.000 0.270 80 S C -0.585 173.855 174.600 -0.266 0.000 1.155 80 S CA -0.568 57.340 58.200 -0.486 0.000 0.827 80 S CB 2.637 65.732 63.200 -0.175 0.000 1.130 80 S HN -0.721 7.265 8.310 -0.541 0.000 0.467 81 G N 1.401 110.179 108.800 -0.035 0.000 2.475 81 G HA2 -0.281 3.821 3.960 0.093 0.000 0.223 81 G HA3 -0.281 3.767 3.960 0.147 0.000 0.223 81 G C -1.002 174.015 174.900 0.195 0.000 1.201 81 G CA -0.469 44.695 45.100 0.107 0.000 0.962 81 G HN -0.153 8.149 8.290 0.020 0.000 0.586 82 F N 1.757 121.793 119.950 0.144 0.000 2.390 82 F HA 0.007 4.702 4.527 0.279 0.000 0.307 82 F C 0.328 176.270 175.800 0.236 0.000 1.227 82 F CA 0.160 58.283 58.000 0.205 0.000 1.179 82 F CB 0.919 39.999 39.000 0.133 0.000 1.280 82 F HN 0.060 8.755 8.300 0.659 0.000 0.548 83 R N 0.678 121.437 120.500 0.432 0.000 2.543 83 R HA -0.057 4.464 4.340 0.303 0.000 0.277 83 R C -0.210 176.242 176.300 0.252 0.000 1.074 83 R CA 0.512 56.795 56.100 0.305 0.000 1.076 83 R CB 0.449 30.902 30.300 0.254 0.000 0.993 83 R HN 0.315 8.874 8.270 0.482 0.000 0.459 84 N N 2.301 121.111 118.700 0.184 0.000 2.823 84 N HA 0.098 4.905 4.740 0.112 0.000 0.324 84 N C 0.091 175.644 175.510 0.072 0.000 1.336 84 N CA -1.217 51.902 53.050 0.115 0.000 0.861 84 N CB 1.756 40.296 38.487 0.090 0.000 1.157 84 N HN 0.277 8.759 8.380 0.169 0.000 0.585 85 S N -0.421 115.295 115.700 0.026 0.000 2.502 85 S HA -0.042 4.413 4.470 -0.024 0.000 0.228 85 S C -0.251 174.309 174.600 -0.066 0.000 1.061 85 S CA 1.387 59.571 58.200 -0.027 0.000 0.935 85 S CB 0.953 64.142 63.200 -0.018 0.000 0.809 85 S HN 0.278 8.603 8.310 0.025 0.000 0.510 86 D N 4.472 124.879 120.400 0.011 0.000 2.412 86 D HA 0.050 5.017 4.640 0.211 -0.200 0.257 86 D C -0.812 175.485 176.300 -0.005 0.000 1.217 86 D CA 1.830 55.883 54.000 0.087 0.000 0.897 86 D CB -0.565 40.266 40.800 0.053 0.000 1.132 86 D HN -0.245 8.138 8.370 0.022 0.000 0.493 87 R N 2.535 123.088 120.500 0.089 0.000 2.566 87 R HA 0.542 4.962 4.340 -0.038 -0.103 0.271 87 R C -2.079 174.397 176.300 0.295 0.000 1.071 87 R CA -1.117 55.021 56.100 0.063 0.000 0.915 87 R CB 5.021 35.321 30.300 0.000 0.000 1.228 87 R HN 0.567 8.978 8.270 0.235 0.000 0.449 88 I N 3.261 123.997 120.570 0.277 0.000 2.365 88 I HA 0.151 4.771 4.170 0.564 -0.111 0.291 88 I C -2.367 174.019 176.117 0.449 0.000 1.004 88 I CA -1.263 60.306 61.300 0.448 0.000 1.311 88 I CB 2.225 40.477 38.000 0.421 0.000 1.401 88 I HN 0.206 8.495 8.210 0.131 0.000 0.491 89 L N 7.488 128.983 121.223 0.453 0.000 2.309 89 L HA 0.602 5.309 4.340 0.313 -0.179 0.282 89 L C -0.622 176.647 176.870 0.666 0.000 1.036 89 L CA -1.923 53.167 54.840 0.416 0.000 0.806 89 L CB 0.522 42.682 42.059 0.168 0.000 1.220 89 L HN -0.064 8.439 8.230 0.455 0.000 0.429 90 Y N -2.092 118.492 120.300 0.474 0.000 2.441 90 Y HA 0.799 5.891 4.550 0.523 -0.229 0.334 90 Y C -1.295 174.713 175.900 0.181 0.000 1.061 90 Y CA -2.557 55.803 58.100 0.433 0.000 1.032 90 Y CB 1.982 40.716 38.460 0.456 0.000 1.266 90 Y HN 0.253 8.511 8.280 -0.035 0.000 0.441 91 S N 3.000 118.623 115.700 -0.128 0.000 2.686 91 S HA 0.476 4.639 4.470 -0.681 -0.102 0.270 91 S C 1.484 175.658 174.600 -0.711 0.000 1.194 91 S CA -1.643 56.134 58.200 -0.706 0.000 0.990 91 S CB 2.317 64.716 63.200 -1.336 0.000 1.029 91 S HN 0.241 8.568 8.310 0.029 0.000 0.560 92 S N -0.227 115.036 115.700 -0.729 0.000 2.368 92 S HA -0.271 3.649 4.470 -0.916 0.000 0.225 92 S C 0.649 174.638 174.600 -1.018 0.000 1.030 92 S CA 2.682 60.404 58.200 -0.797 0.000 0.999 92 S CB -0.188 62.728 63.200 -0.474 0.000 0.844 92 S HN 0.132 8.039 8.310 -0.673 0.000 0.459 93 D N -1.465 118.558 120.400 -0.629 0.000 2.340 93 D HA -0.124 4.342 4.640 -0.292 0.000 0.220 93 D C -0.989 175.263 176.300 -0.080 0.000 1.039 93 D CA 0.038 53.838 54.000 -0.333 0.000 0.866 93 D CB -0.262 40.429 40.800 -0.182 0.000 0.913 93 D HN -0.282 7.747 8.370 -0.557 0.007 0.523 94 W N -5.371 115.920 121.300 -0.016 0.000 3.977 94 W HA -0.439 4.386 4.660 0.150 -0.074 0.380 94 W C -1.597 174.973 176.519 0.085 0.000 1.474 94 W CA -0.442 56.949 57.345 0.077 0.000 0.756 94 W CB -3.489 26.016 29.460 0.076 0.000 2.630 94 W HN -0.801 6.903 8.180 -0.496 0.178 1.233 95 L N -0.767 120.573 121.223 0.195 0.000 2.367 95 L HA 0.003 4.506 4.340 0.272 0.000 0.275 95 L C -0.643 176.535 176.870 0.513 0.000 1.129 95 L CA 0.566 55.598 54.840 0.321 0.000 0.839 95 L CB 0.587 42.877 42.059 0.386 0.000 1.133 95 L HN 0.000 8.366 8.230 -0.013 -0.143 0.453 96 I N 0.371 121.188 120.570 0.412 0.000 2.498 96 I HA 0.534 5.280 4.170 0.650 -0.186 0.290 96 I C -0.699 175.556 176.117 0.230 0.000 1.032 96 I CA -1.191 60.377 61.300 0.447 0.000 1.073 96 I CB 2.107 40.322 38.000 0.359 0.000 1.251 96 I HN 0.001 8.339 8.210 0.213 0.000 0.426 97 Y N 5.350 125.832 120.300 0.304 0.000 2.693 97 Y HA 0.569 5.336 4.550 0.163 -0.119 0.331 97 Y C -1.204 174.819 175.900 0.204 0.000 1.092 97 Y CA -1.670 56.557 58.100 0.211 0.000 1.131 97 Y CB 4.866 43.440 38.460 0.191 0.000 1.318 97 Y HN 0.247 8.945 8.280 0.695 0.000 0.510 98 K N -2.810 117.736 120.400 0.244 0.000 2.350 98 K HA 0.664 5.267 4.320 0.281 -0.115 0.241 98 K C -1.185 175.398 176.600 -0.029 0.000 0.994 98 K CA -1.753 54.563 56.287 0.048 0.000 0.839 98 K CB 3.530 35.676 32.500 -0.589 0.000 1.244 98 K HN 0.513 8.893 8.250 0.216 0.000 0.443 99 T N -0.825 113.672 114.554 -0.095 0.000 2.982 99 T HA 0.465 4.671 4.350 -0.353 -0.068 0.321 99 T C -1.552 173.055 174.700 -0.155 0.000 1.229 99 T CA -1.020 60.880 62.100 -0.333 0.000 1.044 99 T CB 2.385 70.748 68.868 -0.842 0.000 1.184 99 T HN 0.188 8.509 8.240 0.135 0.000 0.477 100 T N 3.330 117.782 114.554 -0.170 0.000 3.339 100 T HA 0.443 4.803 4.350 0.016 0.000 0.292 100 T C -0.169 174.478 174.700 -0.087 0.000 1.012 100 T CA -1.959 60.109 62.100 -0.053 0.000 0.937 100 T CB 0.216 69.079 68.868 -0.007 0.000 1.164 100 T HN 0.692 8.793 8.240 -0.231 0.000 0.509 101 D N -0.569 119.737 120.400 -0.158 0.000 3.120 101 D HA -0.014 4.593 4.640 -0.055 0.000 0.331 101 D C -0.403 175.845 176.300 -0.087 0.000 1.595 101 D CA -0.455 53.485 54.000 -0.100 0.000 0.771 101 D CB -0.231 40.515 40.800 -0.090 0.000 1.274 101 D HN -0.681 7.532 8.370 -0.261 0.000 0.503 102 H N 0.221 119.090 119.070 -0.334 0.000 2.680 102 H HA -0.529 3.535 4.556 -0.820 0.000 0.328 102 H C -1.693 173.483 175.328 -0.254 0.000 1.139 102 H CA 1.917 57.705 56.048 -0.433 0.000 1.124 102 H CB -1.945 27.723 29.762 -0.156 0.000 1.584 102 H HN -0.413 7.727 8.280 -0.233 0.000 0.410 103 Y N -5.158 114.974 120.300 -0.280 0.000 3.234 103 Y HA -0.408 3.793 4.550 -0.582 0.000 0.207 103 Y C -1.443 174.430 175.900 -0.044 0.000 1.316 103 Y CA 1.066 59.043 58.100 -0.204 0.000 1.309 103 Y CB -3.312 35.160 38.460 0.019 0.000 1.408 103 Y HN -0.163 7.612 8.280 -0.842 0.000 0.544 104 Q N -3.614 116.137 119.800 -0.081 0.000 2.389 104 Q HA 0.076 4.489 4.340 0.121 0.000 0.201 104 Q C 0.107 176.114 176.000 0.012 0.000 0.956 104 Q CA 1.563 57.376 55.803 0.018 0.000 0.871 104 Q CB 2.717 31.453 28.738 -0.005 0.000 0.990 104 Q HN -0.287 8.051 8.270 -0.254 -0.221 0.554 105 T N -5.299 109.138 114.554 -0.195 0.000 2.893 105 T HA 0.297 4.749 4.350 0.169 0.000 0.291 105 T C -1.815 172.675 174.700 -0.350 0.000 1.028 105 T CA -2.014 60.039 62.100 -0.078 0.000 0.995 105 T CB 2.657 71.505 68.868 -0.033 0.000 1.051 105 T HN -0.381 7.988 8.240 -0.321 -0.322 0.470 106 F N -0.028 119.908 119.950 -0.022 0.000 2.577 106 F HA 0.990 5.732 4.527 0.007 -0.211 0.318 106 F C 0.070 175.946 175.800 0.126 0.000 1.065 106 F CA -1.543 56.468 58.000 0.019 0.000 0.929 106 F CB 4.541 43.482 39.000 -0.098 0.000 1.237 106 F HN 0.211 8.748 8.300 0.395 0.000 0.468 107 T N 3.983 118.735 114.554 0.329 0.000 2.886 107 T HA 0.260 4.756 4.350 0.243 0.000 0.292 107 T C -1.945 172.815 174.700 0.099 0.000 1.012 107 T CA -0.885 61.337 62.100 0.203 0.000 0.982 107 T CB 2.997 71.885 68.868 0.034 0.000 1.018 107 T HN 0.279 8.685 8.240 0.275 0.000 0.451 108 K N 6.925 127.260 120.400 -0.109 0.000 2.297 108 K HA 0.034 3.914 4.320 -0.967 -0.140 0.286 108 K C 0.277 176.741 176.600 -0.227 0.000 1.053 108 K CA 0.419 56.398 56.287 -0.512 0.000 0.940 108 K CB 0.465 32.629 32.500 -0.561 0.000 1.019 108 K HN 0.467 8.715 8.250 -0.003 0.000 0.475 109 I N 0.777 121.232 120.570 -0.191 0.000 4.070 109 I HA 0.237 4.364 4.170 -0.072 0.000 0.328 109 I C 0.377 176.466 176.117 -0.047 0.000 1.298 109 I CA -0.146 61.108 61.300 -0.078 0.000 1.173 109 I CB 1.137 39.120 38.000 -0.028 0.000 1.051 109 I HN 0.191 8.259 8.210 -0.237 0.000 0.409 110 R N 0.000 120.456 120.500 -0.073 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 110 R CB 0.000 30.305 30.300 0.008 0.000 0.687 110 R HN 0.000 8.187 8.270 -0.138 0.000 0.535