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 1kkd_22_A DATA FIRST_RESID 1 DATA SEQUENCE RKLELTKAEK HVHNFMMDTQ LTKRVKNAAA NVLRETWLIY KNTKLVKKID DATA SEQUENCE HAKVRKHQRK FLQAIHQLRS VKMEQRKLND QANTLVDLAK TQ 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 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1 R C 0.000 176.300 176.300 0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 0.001 0.000 0.687 2 K N 1.143 121.543 120.400 0.000 0.000 2.102 2 K HA 0.412 4.732 4.320 0.001 0.000 0.244 2 K C -1.185 175.415 176.600 0.001 0.000 1.021 2 K CA -0.486 55.801 56.287 0.001 0.000 0.913 2 K CB 0.929 33.429 32.500 0.000 0.000 1.062 2 K HN 0.346 8.596 8.250 0.000 0.000 0.485 3 L N 0.462 121.685 121.223 0.001 0.000 2.331 3 L HA 0.476 4.817 4.340 0.001 0.000 0.268 3 L C -1.062 175.808 176.870 0.001 0.000 1.015 3 L CA -0.193 54.648 54.840 0.001 0.000 0.807 3 L CB 2.123 44.183 42.059 0.001 0.000 1.293 3 L HN 0.373 8.604 8.230 0.001 0.000 0.451 4 E N -0.625 119.575 120.200 0.001 0.000 2.380 4 E HA 0.149 4.499 4.350 0.000 0.000 0.281 4 E C -1.404 175.196 176.600 -0.000 0.000 0.999 4 E CA -0.439 55.961 56.400 0.000 0.000 0.800 4 E CB 2.126 31.826 29.700 -0.001 0.000 1.228 4 E HN -0.017 8.344 8.360 0.001 0.000 0.436 5 L N 0.935 122.158 121.223 -0.000 0.000 0.591 5 L HA -0.242 4.097 4.340 -0.002 0.000 0.356 5 L C -1.467 175.403 176.870 0.001 0.000 1.007 5 L CA 0.942 55.781 54.840 -0.001 0.000 1.223 5 L CB 0.457 42.514 42.059 -0.003 0.000 0.022 5 L HN 0.428 8.658 8.230 -0.000 0.000 0.093 6 T N 1.002 115.556 114.554 0.001 0.000 3.634 6 T HA 0.016 4.368 4.350 0.004 0.000 0.319 6 T C -0.626 174.076 174.700 0.004 0.000 0.773 6 T CA -0.281 61.821 62.100 0.004 0.000 1.085 6 T CB 0.112 68.984 68.868 0.007 0.000 1.025 6 T HN 0.272 8.511 8.240 -0.001 0.000 0.483 7 K N 2.220 122.622 120.400 0.003 0.000 2.632 7 K HA -0.441 3.879 4.320 -0.000 0.000 0.186 7 K C -0.077 176.522 176.600 -0.002 0.000 0.727 7 K CA 2.453 58.742 56.287 0.002 0.000 0.898 7 K CB -1.026 31.479 32.500 0.009 0.000 0.632 7 K HN 0.140 8.392 8.250 0.002 0.000 0.840 8 A N 1.040 123.864 122.820 0.006 0.000 2.409 8 A HA 0.069 4.382 4.320 -0.011 0.000 0.267 8 A C -0.601 176.987 177.584 0.007 0.000 1.127 8 A CA 0.221 52.261 52.037 0.005 0.000 0.795 8 A CB 0.204 19.219 19.000 0.025 0.000 1.061 8 A HN 0.112 8.269 8.150 0.013 0.000 0.502 9 E N 1.945 122.139 120.200 -0.010 0.000 2.801 9 E HA 0.071 4.432 4.350 0.020 0.000 0.212 9 E C -0.413 176.166 176.600 -0.035 0.000 0.963 9 E CA 0.359 56.755 56.400 -0.005 0.000 1.247 9 E CB 0.858 30.551 29.700 -0.011 0.000 1.076 9 E HN 0.415 8.756 8.360 -0.032 0.000 0.504 10 K N -0.797 119.558 120.400 -0.076 0.000 2.387 10 K HA 0.151 4.337 4.320 -0.223 0.000 0.197 10 K C -0.670 175.696 176.600 -0.390 0.000 1.127 10 K CA 0.348 56.509 56.287 -0.210 0.000 0.950 10 K CB 0.198 32.579 32.500 -0.199 0.000 1.017 10 K HN -0.502 7.717 8.250 -0.052 0.000 0.519 11 H N -0.855 118.207 119.070 -0.013 0.000 4.036 11 H HA -0.353 4.201 4.556 -0.002 0.000 0.272 11 H C -1.716 173.618 175.328 0.011 0.000 0.657 11 H CA -0.421 55.624 56.048 -0.005 0.000 0.775 11 H CB -0.517 29.236 29.762 -0.014 0.000 1.255 11 H HN -0.367 7.921 8.280 0.013 0.000 0.307 12 V N 1.972 122.013 119.914 0.212 0.000 3.532 12 V HA -0.385 3.828 4.120 0.154 0.000 0.505 12 V C -0.888 175.313 176.094 0.177 0.000 0.682 12 V CA 0.690 63.102 62.300 0.186 0.000 2.056 12 V CB 0.129 32.099 31.823 0.245 0.000 2.484 12 V HN 0.220 8.514 8.190 0.173 0.000 0.509 13 H N 5.983 125.102 119.070 0.082 0.000 1.920 13 H HA 0.110 4.681 4.556 0.025 0.000 0.186 13 H C -0.478 174.894 175.328 0.072 0.000 0.924 13 H CA 0.300 56.383 56.048 0.058 0.000 1.039 13 H CB 1.861 31.658 29.762 0.058 0.000 1.126 13 H HN 0.230 8.673 8.280 0.272 0.000 0.379 14 N N -0.577 118.178 118.700 0.092 0.000 3.161 14 N HA -0.034 4.743 4.740 0.063 0.000 0.174 14 N C -1.582 173.972 175.510 0.073 0.000 1.308 14 N CA 0.476 53.530 53.050 0.006 0.000 1.294 14 N CB -0.043 38.333 38.487 -0.185 0.000 1.642 14 N HN -0.231 8.258 8.380 0.182 0.000 0.624 15 F N 0.331 120.276 119.950 -0.009 0.000 2.185 15 F HA -0.143 4.381 4.527 -0.006 0.000 0.272 15 F C 0.765 176.557 175.800 -0.013 0.000 1.200 15 F CA 0.069 58.067 58.000 -0.003 0.000 1.257 15 F CB 0.831 39.841 39.000 0.016 0.000 1.570 15 F HN -0.044 8.460 8.300 0.339 0.000 0.493 16 M N 1.694 121.190 119.600 -0.173 0.000 2.974 16 M HA -0.024 4.387 4.480 -0.114 0.000 0.301 16 M C -1.101 175.235 176.300 0.060 0.000 1.409 16 M CA 1.088 56.320 55.300 -0.114 0.000 1.515 16 M CB -1.741 30.715 32.600 -0.240 0.000 1.163 16 M HN 0.210 8.125 8.290 -0.625 0.000 0.520 17 M N -0.206 119.431 119.600 0.063 0.000 3.046 17 M HA 0.133 4.659 4.480 0.076 0.000 0.215 17 M C 0.017 176.336 176.300 0.033 0.000 1.815 17 M CA 0.172 55.513 55.300 0.068 0.000 1.316 17 M CB 0.827 33.480 32.600 0.088 0.000 1.187 17 M HN -0.246 8.067 8.290 0.039 0.000 0.595 18 D N 1.708 122.122 120.400 0.023 0.000 4.353 18 D HA -0.153 4.491 4.640 0.007 0.000 0.242 18 D C -1.130 175.179 176.300 0.015 0.000 1.063 18 D CA 1.220 55.227 54.000 0.011 0.000 1.224 18 D CB -0.253 40.547 40.800 0.001 0.000 0.831 18 D HN 0.320 8.706 8.370 0.028 0.000 0.405 19 T N -2.829 111.735 114.554 0.017 0.000 3.514 19 T HA 0.191 4.550 4.350 0.016 0.000 0.259 19 T C -1.035 173.673 174.700 0.014 0.000 1.466 19 T CA -0.500 61.611 62.100 0.017 0.000 1.562 19 T CB 0.753 69.635 68.868 0.022 0.000 0.924 19 T HN -0.087 8.163 8.240 0.017 0.000 0.678 20 Q N 1.199 121.005 119.800 0.010 0.000 2.121 20 Q HA 0.015 4.361 4.340 0.009 0.000 0.158 20 Q C -0.975 175.029 176.000 0.006 0.000 0.676 20 Q CA 1.143 56.951 55.803 0.008 0.000 0.886 20 Q CB 1.315 30.057 28.738 0.008 0.000 1.157 20 Q HN 0.270 8.545 8.270 0.009 0.000 0.333 21 L N 0.635 121.860 121.223 0.004 0.000 2.449 21 L HA 0.261 4.603 4.340 0.003 0.000 0.255 21 L C 0.180 177.052 176.870 0.002 0.000 1.167 21 L CA 0.326 55.167 54.840 0.002 0.000 1.090 21 L CB -1.250 40.809 42.059 -0.001 0.000 1.385 21 L HN 0.231 8.463 8.230 0.003 0.000 0.411 22 T N 2.788 117.345 114.554 0.005 0.000 2.904 22 T HA -0.004 4.348 4.350 0.004 0.000 0.243 22 T C -0.033 174.670 174.700 0.005 0.000 1.024 22 T CA 1.752 63.855 62.100 0.005 0.000 1.158 22 T CB 0.515 69.388 68.868 0.007 0.000 0.867 22 T HN 0.114 8.326 8.240 0.006 0.032 0.429 23 K N -0.660 119.744 120.400 0.006 0.000 2.512 23 K HA 0.249 4.572 4.320 0.006 0.000 0.263 23 K C -2.254 174.350 176.600 0.007 0.000 0.966 23 K CA -1.044 55.247 56.287 0.007 0.000 0.851 23 K CB 2.327 34.832 32.500 0.008 0.000 1.395 23 K HN -0.086 8.168 8.250 0.006 0.000 0.440 24 R N 0.605 121.110 120.500 0.008 0.000 2.854 24 R HA 0.281 4.625 4.340 0.008 0.000 0.271 24 R C -1.845 174.461 176.300 0.011 0.000 0.994 24 R CA -0.895 55.210 56.100 0.008 0.000 0.945 24 R CB 2.091 32.395 30.300 0.007 0.000 1.194 24 R HN 0.260 8.535 8.270 0.008 0.000 0.476 25 V N 2.760 122.681 119.914 0.011 0.000 5.726 25 V HA -0.358 3.769 4.120 0.013 0.000 0.260 25 V C -0.187 175.917 176.094 0.017 0.000 0.657 25 V CA 1.774 64.082 62.300 0.013 0.000 0.584 25 V CB -0.469 31.362 31.823 0.013 0.000 0.241 25 V HN 0.460 8.656 8.190 0.009 0.000 0.652 26 K N 0.069 120.478 120.400 0.016 0.000 10.392 26 K HA -0.473 3.856 4.320 0.015 0.000 0.519 26 K C -0.025 176.585 176.600 0.016 0.000 0.376 26 K CA 2.014 58.312 56.287 0.017 0.000 1.951 26 K CB -0.991 31.522 32.500 0.022 0.000 0.744 26 K HN 0.233 8.491 8.250 0.014 0.000 1.160 27 N N -1.409 117.302 118.700 0.019 0.000 2.924 27 N HA -0.339 4.412 4.740 0.019 0.000 0.246 27 N C -1.327 174.194 175.510 0.019 0.000 1.120 27 N CA 0.772 53.833 53.050 0.018 0.000 0.691 27 N CB -1.212 37.283 38.487 0.013 0.000 1.036 27 N HN 0.341 8.687 8.380 0.021 0.047 0.557 28 A N -2.231 120.603 122.820 0.024 0.000 2.504 28 A HA 0.058 4.390 4.320 0.020 0.000 0.263 28 A C -1.347 176.257 177.584 0.034 0.000 0.885 28 A CA 0.091 52.142 52.037 0.024 0.000 1.086 28 A CB 0.550 19.562 19.000 0.019 0.000 1.203 28 A HN 0.236 8.402 8.150 0.028 0.000 0.496 29 A N -2.032 120.814 122.820 0.043 0.000 3.420 29 A HA -0.203 4.158 4.320 0.069 0.000 0.226 29 A C 0.061 177.691 177.584 0.077 0.000 1.320 29 A CA 0.219 52.295 52.037 0.066 0.000 0.918 29 A CB -2.060 16.981 19.000 0.069 0.000 1.068 29 A HN 0.069 8.242 8.150 0.039 0.000 0.665 30 A N -1.183 121.671 122.820 0.057 0.000 2.515 30 A HA -0.268 4.086 4.320 0.056 0.000 0.276 30 A C 0.070 177.696 177.584 0.070 0.000 1.104 30 A CA 0.749 52.819 52.037 0.056 0.000 0.822 30 A CB -0.673 18.350 19.000 0.038 0.000 1.016 30 A HN 0.334 8.511 8.150 0.045 0.000 0.530 31 N N 2.688 121.446 118.700 0.098 0.000 2.678 31 N HA -0.368 4.471 4.740 0.165 0.000 0.250 31 N C -0.360 175.224 175.510 0.124 0.000 1.136 31 N CA 1.507 54.627 53.050 0.117 0.000 0.757 31 N CB -0.757 37.768 38.487 0.064 0.000 1.135 31 N HN 0.446 8.887 8.380 0.101 0.000 0.565 32 V N -7.473 112.532 119.914 0.151 0.000 3.078 32 V HA -0.642 3.559 4.120 0.135 0.000 0.168 32 V C 0.818 176.951 176.094 0.065 0.000 0.466 32 V CA 1.591 63.985 62.300 0.157 0.000 1.138 32 V CB -1.872 30.158 31.823 0.347 0.000 1.308 32 V HN 0.186 8.305 8.190 0.139 0.155 1.101 33 L N -3.524 117.720 121.223 0.036 0.000 3.363 33 L HA -0.607 3.735 4.340 0.004 0.000 0.346 33 L C 0.755 177.600 176.870 -0.041 0.000 3.762 33 L CA 3.256 58.096 54.840 0.001 0.000 1.796 33 L CB -1.363 40.698 42.059 0.004 0.000 3.000 33 L HN 0.351 8.450 8.230 0.049 0.160 0.779 34 R N -0.143 120.311 120.500 -0.076 0.000 2.096 34 R HA -0.203 4.062 4.340 -0.124 0.000 0.235 34 R C -0.102 176.065 176.300 -0.221 0.000 1.127 34 R CA 1.273 57.277 56.100 -0.161 0.000 0.968 34 R CB 0.726 30.887 30.300 -0.232 0.000 0.861 34 R HN 0.227 8.393 8.270 -0.049 0.074 0.440 35 E N -4.859 115.207 120.200 -0.224 0.000 2.403 35 E HA -0.341 3.974 4.350 -0.120 -0.037 0.241 35 E C 0.675 177.071 176.600 -0.341 0.000 1.201 35 E CA 1.142 57.425 56.400 -0.195 0.000 0.721 35 E CB -2.258 27.408 29.700 -0.057 0.000 1.245 35 E HN 0.295 8.558 8.360 -0.152 0.005 0.392 36 T N -1.304 112.816 114.554 -0.724 0.000 2.962 36 T HA -0.297 3.830 4.350 -0.372 0.000 0.270 36 T C 0.897 175.365 174.700 -0.387 0.000 1.088 36 T CA 3.981 65.691 62.100 -0.650 0.000 1.127 36 T CB -0.182 68.155 68.868 -0.885 0.000 0.883 36 T HN 0.404 8.049 8.240 -0.978 0.009 0.493 37 W N -2.545 118.815 121.300 0.101 0.000 3.139 37 W HA 0.093 4.852 4.660 0.164 0.000 0.260 37 W C -0.100 176.570 176.519 0.251 0.000 1.312 37 W CA 0.499 57.930 57.345 0.143 0.000 1.606 37 W CB -0.733 28.770 29.460 0.071 0.000 1.118 37 W HN -0.171 7.335 8.180 -1.067 0.034 0.675 38 L N -1.301 120.090 121.223 0.281 0.000 2.477 38 L HA 0.059 4.633 4.340 0.391 0.000 0.220 38 L C 1.144 178.143 176.870 0.215 0.000 1.106 38 L CA 0.438 55.454 54.840 0.294 0.000 0.851 38 L CB -0.218 41.926 42.059 0.142 0.000 0.994 38 L HN -0.204 7.849 8.230 0.060 0.213 0.462 39 I N -6.369 114.190 120.570 -0.019 0.000 2.947 39 I HA -0.041 3.767 4.170 -0.602 0.000 0.263 39 I C -0.568 174.984 176.117 -0.941 0.000 1.130 39 I CA 0.224 61.246 61.300 -0.464 0.000 1.448 39 I CB 1.337 39.177 38.000 -0.267 0.000 1.222 39 I HN -0.927 7.148 8.210 0.023 0.148 0.453 40 Y N -1.419 118.880 120.300 -0.002 0.000 2.783 40 Y HA -0.416 4.153 4.550 0.032 0.000 0.143 40 Y C -1.158 174.751 175.900 0.014 0.000 1.735 40 Y CA -0.265 57.853 58.100 0.029 0.000 1.154 40 Y CB -2.521 35.979 38.460 0.066 0.000 1.768 40 Y HN -0.209 8.008 8.280 0.086 0.114 0.305 41 K N 6.008 126.402 120.400 -0.010 0.000 2.432 41 K HA 0.150 4.442 4.320 -0.046 0.000 0.226 41 K C -0.984 175.635 176.600 0.032 0.000 1.057 41 K CA -0.265 56.004 56.287 -0.031 0.000 1.034 41 K CB -0.722 31.729 32.500 -0.081 0.000 1.561 41 K HN 0.138 8.387 8.250 -0.001 0.000 0.492 42 N N 1.844 120.592 118.700 0.079 0.000 2.473 42 N HA -0.046 4.722 4.740 0.046 0.000 0.319 42 N C -1.239 174.320 175.510 0.082 0.000 0.632 42 N CA 0.687 53.779 53.050 0.071 0.000 0.968 42 N CB 0.622 39.155 38.487 0.077 0.000 2.133 42 N HN -0.017 8.438 8.380 0.124 0.000 1.457 43 T N -1.885 112.738 114.554 0.116 0.000 0.541 43 T HA -0.307 4.099 4.350 0.094 0.000 0.774 43 T C -1.551 173.185 174.700 0.060 0.000 0.992 43 T CA 0.720 62.878 62.100 0.096 0.000 4.077 43 T CB 0.101 69.035 68.868 0.111 0.000 2.303 43 T HN -0.352 7.980 8.240 0.154 0.000 0.398 44 K N -0.371 120.056 120.400 0.046 0.000 2.312 44 K HA 0.071 4.411 4.320 0.033 0.000 0.236 44 K C -0.683 175.935 176.600 0.029 0.000 1.079 44 K CA -0.771 55.536 56.287 0.033 0.000 0.900 44 K CB 1.219 33.733 32.500 0.024 0.000 1.297 44 K HN 0.013 8.290 8.250 0.046 0.000 0.498 45 L N -1.824 119.413 121.223 0.022 0.000 3.755 45 L HA -0.234 4.116 4.340 0.017 0.000 0.587 45 L C -0.539 176.344 176.870 0.022 0.000 1.235 45 L CA 0.257 55.108 54.840 0.020 0.000 0.876 45 L CB -1.589 40.482 42.059 0.019 0.000 1.431 45 L HN 0.350 8.592 8.230 0.020 0.000 0.840 46 V N -0.939 118.987 119.914 0.021 0.000 2.721 46 V HA -0.025 4.107 4.120 0.021 0.000 0.236 46 V C 1.502 177.606 176.094 0.017 0.000 1.116 46 V CA 1.000 63.312 62.300 0.020 0.000 1.148 46 V CB 0.556 32.392 31.823 0.022 0.000 0.886 46 V HN -0.258 7.944 8.190 0.020 0.000 0.490 47 K N 2.967 123.376 120.400 0.015 0.000 3.006 47 K HA 0.001 4.329 4.320 0.014 0.000 0.265 47 K C -0.957 175.651 176.600 0.014 0.000 1.279 47 K CA -0.552 55.743 56.287 0.014 0.000 1.229 47 K CB -1.836 30.672 32.500 0.012 0.000 1.555 47 K HN -0.012 8.247 8.250 0.016 0.000 0.300 48 K N 1.215 121.625 120.400 0.015 0.000 2.447 48 K HA -0.186 4.142 4.320 0.014 0.000 0.281 48 K C 0.674 177.284 176.600 0.018 0.000 1.031 48 K CA 0.106 56.402 56.287 0.016 0.000 1.019 48 K CB -0.299 32.212 32.500 0.018 0.000 0.918 48 K HN -0.413 7.768 8.250 0.016 0.079 0.476 49 I N -0.799 119.780 120.570 0.016 0.000 3.584 49 I HA -0.154 4.026 4.170 0.017 0.000 0.260 49 I C 0.264 176.401 176.117 0.034 0.000 1.324 49 I CA 0.747 62.058 61.300 0.018 0.000 1.251 49 I CB 0.608 38.612 38.000 0.006 0.000 1.388 49 I HN -0.132 8.084 8.210 0.011 0.000 0.665 50 D N -1.704 118.724 120.400 0.048 0.000 2.338 50 D HA -0.132 4.542 4.640 0.057 0.000 0.224 50 D C -0.081 176.308 176.300 0.149 0.000 0.967 50 D CA 1.456 55.500 54.000 0.073 0.000 0.896 50 D CB 0.547 41.387 40.800 0.067 0.000 1.028 50 D HN 0.089 8.484 8.370 0.041 0.000 0.493 51 H N -3.614 115.457 119.070 0.002 0.000 2.645 51 H HA 0.071 4.628 4.556 0.001 0.000 0.111 51 H C -1.854 173.474 175.328 0.000 0.000 1.292 51 H CA 1.143 57.192 56.048 0.001 0.000 0.814 51 H CB 0.410 30.171 29.762 -0.000 0.000 0.658 51 H HN -0.175 8.156 8.280 0.085 0.000 0.195 52 A N 0.337 123.077 122.820 -0.133 0.000 2.483 52 A HA 0.212 4.455 4.320 -0.128 0.000 0.294 52 A C -0.948 176.646 177.584 0.016 0.000 1.077 52 A CA 0.166 52.102 52.037 -0.169 0.000 0.633 52 A CB 1.576 20.326 19.000 -0.418 0.000 1.318 52 A HN 0.002 8.276 8.150 0.206 0.000 0.455 53 K N 0.050 120.447 120.400 -0.006 0.000 2.186 53 K HA -0.088 4.254 4.320 0.037 0.000 0.202 53 K C 0.382 177.005 176.600 0.039 0.000 1.052 53 K CA 0.641 56.943 56.287 0.024 0.000 0.965 53 K CB 0.497 33.004 32.500 0.010 0.000 0.746 53 K HN 0.280 8.506 8.250 -0.040 0.000 0.457 54 V N 2.036 121.967 119.914 0.029 0.000 5.560 54 V HA -0.290 3.838 4.120 0.014 0.000 0.297 54 V C -1.767 174.325 176.094 -0.005 0.000 0.697 54 V CA 0.232 62.552 62.300 0.032 0.000 1.103 54 V CB 0.059 31.943 31.823 0.102 0.000 1.292 54 V HN -0.394 7.795 8.190 -0.000 0.000 0.440 55 R N 4.728 125.208 120.500 -0.033 0.000 2.539 55 R HA 0.333 4.610 4.340 -0.106 0.000 0.295 55 R C -1.541 174.672 176.300 -0.146 0.000 1.138 55 R CA -0.911 55.149 56.100 -0.067 0.000 0.936 55 R CB 0.268 30.588 30.300 0.034 0.000 1.182 55 R HN -0.005 8.249 8.270 -0.027 0.000 0.459 56 K N 1.850 122.017 120.400 -0.389 0.000 2.477 56 K HA 0.274 4.500 4.320 -0.158 0.000 0.255 56 K C -1.470 174.689 176.600 -0.736 0.000 0.952 56 K CA -0.798 55.284 56.287 -0.342 0.000 0.826 56 K CB 1.832 34.233 32.500 -0.165 0.000 1.331 56 K HN 0.305 8.232 8.250 -0.538 0.000 0.437 57 H N 0.163 119.231 119.070 -0.003 0.000 3.080 57 H HA 0.092 4.638 4.556 -0.017 0.000 0.211 57 H C -1.695 173.618 175.328 -0.026 0.000 1.359 57 H CA -0.106 55.931 56.048 -0.018 0.000 1.322 57 H CB 0.321 30.067 29.762 -0.026 0.000 2.164 57 H HN 0.167 8.442 8.280 -0.009 0.000 0.526 58 Q N -0.603 119.227 119.800 0.051 0.000 2.374 58 Q HA -0.307 4.076 4.340 0.072 0.000 0.336 58 Q C -1.153 174.886 176.000 0.065 0.000 1.257 58 Q CA 0.744 56.584 55.803 0.061 0.000 1.007 58 Q CB -0.486 28.276 28.738 0.040 0.000 1.106 58 Q HN 0.031 8.309 8.270 0.012 0.000 0.297 59 R N -0.378 120.169 120.500 0.077 0.000 3.220 59 R HA 0.162 4.542 4.340 0.067 0.000 0.324 59 R C -0.670 175.684 176.300 0.090 0.000 1.283 59 R CA -0.476 55.668 56.100 0.074 0.000 1.387 59 R CB 0.211 30.546 30.300 0.058 0.000 1.413 59 R HN 0.088 8.399 8.270 0.068 0.000 0.610 60 K N -0.823 119.665 120.400 0.146 0.000 3.413 60 K HA 0.109 4.486 4.320 0.096 0.000 0.170 60 K C -1.468 175.245 176.600 0.187 0.000 1.005 60 K CA -0.212 56.152 56.287 0.129 0.000 0.925 60 K CB -1.148 31.401 32.500 0.082 0.000 0.686 60 K HN -0.115 8.218 8.250 0.210 0.044 0.432 61 F N 1.386 121.340 119.950 0.006 0.000 2.378 61 F HA 0.270 4.800 4.527 0.006 0.000 0.325 61 F C -0.173 175.627 175.800 0.001 0.000 1.097 61 F CA -0.771 57.232 58.000 0.005 0.000 1.079 61 F CB 0.813 39.817 39.000 0.007 0.000 1.240 61 F HN -0.291 8.205 8.300 0.328 0.000 0.519 62 L N -0.997 120.159 121.223 -0.111 0.000 2.371 62 L HA 0.435 4.784 4.340 0.014 0.000 0.262 62 L C -1.243 175.596 176.870 -0.052 0.000 1.006 62 L CA -0.189 54.616 54.840 -0.058 0.000 0.818 62 L CB 2.116 44.122 42.059 -0.087 0.000 1.354 62 L HN 0.062 8.007 8.230 -0.475 0.000 0.415 63 Q N 0.709 120.508 119.800 -0.001 0.000 2.586 63 Q HA 0.138 4.482 4.340 0.007 0.000 0.243 63 Q C -0.306 175.694 176.000 -0.000 0.000 0.846 63 Q CA 0.494 56.305 55.803 0.014 0.000 0.959 63 Q CB 1.117 29.882 28.738 0.046 0.000 1.227 63 Q HN 0.503 8.776 8.270 0.005 0.000 0.611 64 A N -1.574 121.248 122.820 0.003 0.000 2.098 64 A HA 0.180 4.500 4.320 0.001 0.000 0.179 64 A C -1.302 176.291 177.584 0.015 0.000 1.358 64 A CA -0.083 51.959 52.037 0.008 0.000 1.998 64 A CB 0.309 19.319 19.000 0.017 0.000 2.323 64 A HN -0.184 7.969 8.150 0.006 0.000 0.955 65 I N -1.289 119.301 120.570 0.034 0.000 3.204 65 I HA 0.208 4.408 4.170 0.051 0.000 0.255 65 I C 1.047 177.215 176.117 0.084 0.000 0.500 65 I CA -0.026 61.312 61.300 0.064 0.000 3.141 65 I CB 1.683 39.727 38.000 0.074 0.000 1.514 65 I HN 0.254 8.486 8.210 0.037 0.000 0.540 66 H N 2.432 121.504 119.070 0.004 0.000 2.989 66 H HA 0.089 4.649 4.556 0.007 0.000 0.284 66 H C -1.337 173.996 175.328 0.007 0.000 1.440 66 H CA -0.261 55.790 56.048 0.006 0.000 1.209 66 H CB -1.345 28.420 29.762 0.004 0.000 1.453 66 H HN 0.023 8.430 8.280 0.210 0.000 0.550 67 Q N -2.630 117.180 119.800 0.016 0.000 0.749 67 Q HA -0.490 3.854 4.340 0.007 0.000 0.182 67 Q C -1.174 174.848 176.000 0.037 0.000 1.126 67 Q CA 0.924 56.733 55.803 0.010 0.000 0.197 67 Q CB 0.509 29.236 28.738 -0.019 0.000 5.540 67 Q HN -0.343 7.837 8.270 0.002 0.092 0.300 68 L N -3.836 117.402 121.223 0.025 0.000 3.533 68 L HA -0.350 4.003 4.340 0.021 0.000 0.330 68 L C -2.030 174.857 176.870 0.029 0.000 1.150 68 L CA 1.424 56.280 54.840 0.027 0.000 1.275 68 L CB -0.189 41.888 42.059 0.030 0.000 1.288 68 L HN 0.083 8.323 8.230 0.017 0.000 0.535 69 R N -1.834 118.681 120.500 0.025 0.000 3.008 69 R HA 0.202 4.558 4.340 0.026 0.000 0.284 69 R C -1.068 175.243 176.300 0.017 0.000 1.187 69 R CA -0.375 55.738 56.100 0.022 0.000 1.139 69 R CB 0.964 31.275 30.300 0.018 0.000 1.273 69 R HN -0.081 8.203 8.270 0.023 0.000 0.410 70 S N 1.091 116.801 115.700 0.016 0.000 3.030 70 S HA -0.187 4.289 4.470 0.010 0.000 0.855 70 S C -0.056 174.551 174.600 0.012 0.000 0.973 70 S CA 0.640 58.847 58.200 0.012 0.000 1.342 70 S CB 0.551 63.756 63.200 0.009 0.000 0.961 70 S HN 0.320 8.641 8.310 0.018 0.000 0.275 71 V N 4.505 124.425 119.914 0.011 0.000 2.370 71 V HA 0.091 4.218 4.120 0.011 0.000 0.279 71 V C -1.155 174.944 176.094 0.007 0.000 1.280 71 V CA 0.510 62.816 62.300 0.010 0.000 1.392 71 V CB -0.846 30.984 31.823 0.011 0.000 1.464 71 V HN 0.392 8.587 8.190 0.009 0.000 0.525 72 K N 2.721 123.125 120.400 0.007 0.000 3.230 72 K HA 0.114 4.437 4.320 0.005 0.000 0.193 72 K C -1.410 175.193 176.600 0.005 0.000 1.300 72 K CA 0.057 56.347 56.287 0.005 0.000 0.750 72 K CB -0.480 32.022 32.500 0.004 0.000 1.138 72 K HN -0.137 8.073 8.250 0.008 0.045 0.524 73 M N -1.072 118.531 119.600 0.006 0.000 2.716 73 M HA 0.237 4.720 4.480 0.005 0.000 0.307 73 M C -0.625 175.678 176.300 0.005 0.000 1.223 73 M CA -0.299 55.004 55.300 0.005 0.000 0.871 73 M CB 1.487 34.090 32.600 0.006 0.000 1.739 73 M HN -0.597 7.697 8.290 0.006 0.000 0.475 74 E N -0.030 120.173 120.200 0.004 0.000 8.064 74 E HA -0.253 4.099 4.350 0.004 0.000 0.466 74 E C -1.730 174.872 176.600 0.003 0.000 0.773 74 E CA 0.582 56.984 56.400 0.004 0.000 1.348 74 E CB 0.325 30.028 29.700 0.004 0.000 0.986 74 E HN 0.203 8.565 8.360 0.004 0.000 0.265 75 Q N 0.565 120.367 119.800 0.003 0.000 2.615 75 Q HA 0.172 4.514 4.340 0.003 0.000 0.298 75 Q C -1.685 174.317 176.000 0.002 0.000 1.023 75 Q CA -0.506 55.299 55.803 0.003 0.000 0.768 75 Q CB 2.427 31.167 28.738 0.002 0.000 1.500 75 Q HN 0.132 8.403 8.270 0.003 0.000 0.441 76 R N -1.531 118.971 120.500 0.002 0.000 2.774 76 R HA 0.204 4.545 4.340 0.002 0.000 0.279 76 R C -1.999 174.302 176.300 0.002 0.000 1.022 76 R CA -0.530 55.571 56.100 0.002 0.000 0.855 76 R CB 1.183 31.485 30.300 0.002 0.000 1.279 76 R HN 0.244 8.515 8.270 0.002 0.000 0.485 77 K N 0.248 120.649 120.400 0.002 0.000 2.469 77 K HA 0.488 4.809 4.320 0.001 0.000 0.268 77 K C -1.730 174.871 176.600 0.001 0.000 1.027 77 K CA -1.052 55.236 56.287 0.001 0.000 0.893 77 K CB 3.537 36.038 32.500 0.001 0.000 1.460 77 K HN 0.558 8.809 8.250 0.002 0.000 0.449 78 L N -6.841 114.383 121.223 0.001 0.000 1.728 78 L HA 0.084 4.425 4.340 0.001 0.000 0.193 78 L C -0.724 176.147 176.870 0.001 0.000 1.247 78 L CA 0.607 55.448 54.840 0.001 0.000 1.304 78 L CB -0.019 42.040 42.059 0.001 0.000 2.616 78 L HN -0.080 8.151 8.230 0.001 0.000 0.504 79 N N 2.530 121.231 118.700 0.001 0.000 3.111 79 N HA 0.049 4.790 4.740 0.001 0.000 0.302 79 N C -1.603 173.908 175.510 0.001 0.000 1.317 79 N CA 0.521 53.571 53.050 0.001 0.000 1.151 79 N CB -0.612 37.876 38.487 0.001 0.000 1.456 79 N HN 0.144 8.525 8.380 0.001 0.000 0.547 80 D N 0.580 120.980 120.400 0.001 0.000 2.330 80 D HA 0.150 4.790 4.640 0.001 0.000 0.249 80 D C -0.930 175.370 176.300 0.001 0.000 1.306 80 D CA -0.289 53.711 54.000 0.001 0.000 0.956 80 D CB 0.723 41.524 40.800 0.001 0.000 1.261 80 D HN -0.294 7.992 8.370 0.001 0.084 0.544 81 Q N 2.118 121.918 119.800 0.001 0.000 2.180 81 Q HA 0.140 4.480 4.340 0.001 0.000 0.241 81 Q C -0.565 175.435 176.000 0.001 0.000 0.970 81 Q CA -0.751 55.052 55.803 0.001 0.000 0.919 81 Q CB 0.675 29.414 28.738 0.001 0.000 1.222 81 Q HN -0.236 8.034 8.270 0.001 0.000 0.482 82 A N 0.559 123.379 122.820 0.001 0.000 2.066 82 A HA -0.164 4.156 4.320 0.001 0.000 0.218 82 A C 0.000 177.584 177.584 0.001 0.000 1.157 82 A CA 0.701 52.739 52.037 0.001 0.000 0.670 82 A CB -0.022 18.978 19.000 0.001 0.000 0.804 82 A HN 0.392 8.542 8.150 0.001 0.000 0.453 83 N N -1.915 116.785 118.700 0.001 0.000 4.223 83 N HA -0.247 4.493 4.740 0.000 0.000 0.326 83 N C -1.364 174.146 175.510 0.000 0.000 2.055 83 N CA 0.417 53.467 53.050 0.000 0.000 3.058 83 N CB 0.337 38.825 38.487 0.000 0.000 0.298 83 N HN -0.440 7.914 8.380 0.001 0.026 0.838 84 T N -1.185 113.369 114.554 0.000 0.000 2.286 84 T HA -0.217 4.134 4.350 0.000 0.000 0.529 84 T C 0.255 174.956 174.700 0.000 0.000 0.839 84 T CA 1.337 63.437 62.100 0.000 0.000 2.802 84 T CB -0.580 68.288 68.868 0.000 0.000 1.699 84 T HN 0.307 8.547 8.240 0.000 0.000 0.428 85 L N -1.071 120.153 121.223 0.000 0.000 2.701 85 L HA 0.207 4.548 4.340 0.000 0.000 0.238 85 L C -0.441 176.429 176.870 0.000 0.000 1.106 85 L CA 0.759 55.600 54.840 0.000 0.000 0.898 85 L CB 0.410 42.469 42.059 0.000 0.000 1.188 85 L HN -0.126 8.104 8.230 0.000 0.000 0.508 86 V N -1.861 118.053 119.914 0.000 0.000 5.082 86 V HA 0.344 4.464 4.120 0.000 0.000 0.154 86 V C -0.637 175.457 176.094 0.000 0.000 0.918 86 V CA 0.166 62.466 62.300 0.000 0.000 1.435 86 V CB 0.812 32.635 31.823 0.000 0.000 2.319 86 V HN -0.300 7.890 8.190 0.000 0.000 0.393 87 D N -1.105 119.296 120.400 0.000 0.000 8.589 87 D HA -0.222 4.418 4.640 0.000 0.000 0.344 87 D C -0.972 175.328 176.300 0.000 0.000 2.817 87 D CA 1.984 55.984 54.000 0.000 0.000 1.929 87 D CB 0.086 40.887 40.800 0.000 0.000 1.170 87 D HN 0.120 8.490 8.370 0.000 0.000 1.202 88 L N -6.015 115.208 121.223 0.000 0.000 3.983 88 L HA -0.371 3.969 4.340 0.000 0.000 0.453 88 L C -1.777 175.094 176.870 0.000 0.000 1.119 88 L CA 1.132 55.972 54.840 0.000 0.000 0.924 88 L CB -1.796 40.264 42.059 0.000 0.000 1.831 88 L HN 0.273 8.503 8.230 0.000 0.000 1.001 89 A N -3.309 119.512 122.820 0.000 0.000 1.485 89 A HA -0.068 4.252 4.320 0.000 0.000 0.211 89 A C -1.491 176.093 177.584 0.000 0.000 1.759 89 A CA -0.066 51.972 52.037 0.000 0.000 1.385 89 A CB 1.003 20.003 19.000 0.000 0.000 1.293 89 A HN -0.523 7.600 8.150 0.000 0.027 0.400 90 K N -0.493 119.907 120.400 0.000 0.000 3.730 90 K HA -0.210 4.110 4.320 0.000 0.000 0.276 90 K C -1.335 175.265 176.600 0.000 0.000 0.904 90 K CA 0.382 56.669 56.287 0.000 0.000 0.741 90 K CB -1.984 30.516 32.500 0.000 0.000 1.542 90 K HN 0.004 8.254 8.250 0.000 0.000 0.446 91 T N -3.593 110.961 114.554 0.000 0.000 2.835 91 T HA -0.315 4.035 4.350 0.000 0.000 0.469 91 T C -0.497 174.203 174.700 0.000 0.000 0.780 91 T CA 0.491 62.592 62.100 0.000 0.000 2.422 91 T CB -0.289 68.579 68.868 0.000 0.000 1.640 91 T HN -0.320 7.920 8.240 0.000 0.000 0.525 92 Q N 0.000 119.800 119.800 0.000 0.000 2.315 92 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 92 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 92 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 92 Q HN 0.000 8.270 8.270 0.000 0.000 0.481