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 2h7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMPKPGILK SKSMFCVIYR SSKRDQTYLY VEKKDDFSRV PEELMKGFGQ DATA SEQUENCE PQLAMILPLD GRKKLVNADI EKVKQALTEQ GYYLQLPPPP EDLLKQHLSV DATA SEQUENCE MGQKTDDTNK 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 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 S N 3.850 119.558 115.700 0.013 0.000 3.923 2 S HA 0.303 4.781 4.470 0.014 0.000 0.280 2 S C -0.759 173.849 174.600 0.014 0.000 1.070 2 S CA -0.454 57.754 58.200 0.013 0.000 1.300 2 S CB 1.069 64.276 63.200 0.011 0.000 1.322 2 S HN -0.076 8.241 8.310 0.012 0.000 0.762 3 M N 2.137 121.745 119.600 0.012 0.000 2.093 3 M HA 0.331 4.820 4.480 0.015 0.000 0.297 3 M C -1.438 174.869 176.300 0.011 0.000 0.938 3 M CA -1.422 53.885 55.300 0.013 0.000 0.920 3 M CB 0.727 33.334 32.600 0.012 0.000 1.517 3 M HN 0.210 8.506 8.290 0.011 0.000 0.427 4 P HA 0.012 4.437 4.420 0.008 0.000 0.217 4 P C -0.722 176.583 177.300 0.009 0.000 1.154 4 P CA 0.270 63.376 63.100 0.009 0.000 0.841 4 P CB 0.686 32.392 31.700 0.010 0.000 0.788 5 K N -3.847 116.559 120.400 0.010 0.000 2.610 5 K HA 0.168 4.492 4.320 0.007 0.000 0.267 5 K C -2.212 174.394 176.600 0.010 0.000 0.943 5 K CA -1.383 54.909 56.287 0.009 0.000 0.862 5 K CB 1.400 33.905 32.500 0.008 0.000 1.376 5 K HN -0.565 7.691 8.250 0.011 0.000 0.412 6 P HA 0.038 4.464 4.420 0.010 0.000 0.200 6 P C -0.207 177.098 177.300 0.009 0.000 1.186 6 P CA 0.171 63.276 63.100 0.008 0.000 0.896 6 P CB 0.729 32.433 31.700 0.006 0.000 0.729 7 G N -0.109 108.695 108.800 0.007 0.000 2.341 7 G HA2 -0.150 3.813 3.960 0.006 0.000 0.196 7 G HA3 -0.150 3.815 3.960 0.008 0.000 0.196 7 G C -0.995 173.908 174.900 0.006 0.000 1.231 7 G CA -0.795 44.309 45.100 0.007 0.000 1.155 7 G HN -0.165 8.128 8.290 0.006 0.000 0.529 8 I N 1.445 122.019 120.570 0.006 0.000 2.948 8 I HA -0.263 3.910 4.170 0.004 0.000 0.303 8 I C -0.246 175.873 176.117 0.004 0.000 1.224 8 I CA 0.552 61.855 61.300 0.005 0.000 1.442 8 I CB 0.500 38.503 38.000 0.005 0.000 1.328 8 I HN 0.304 8.518 8.210 0.007 0.000 0.578 9 L N 7.890 129.114 121.223 0.002 0.000 2.353 9 L HA 0.252 4.592 4.340 0.001 0.000 0.270 9 L C -1.027 175.843 176.870 0.000 0.000 1.003 9 L CA -0.257 54.584 54.840 0.001 0.000 0.862 9 L CB 0.208 42.267 42.059 0.001 0.000 1.221 9 L HN 0.091 8.322 8.230 0.002 0.000 0.430 10 K N 4.728 125.127 120.400 -0.000 0.000 2.626 10 K HA 0.269 4.588 4.320 -0.001 0.000 0.223 10 K C -0.629 175.969 176.600 -0.003 0.000 0.992 10 K CA -0.515 55.772 56.287 -0.001 0.000 1.024 10 K CB 0.202 32.702 32.500 -0.000 0.000 1.225 10 K HN 0.159 8.409 8.250 -0.000 0.000 0.498 11 S N 4.360 120.057 115.700 -0.004 0.000 2.416 11 S HA 0.087 4.551 4.470 -0.009 0.000 0.287 11 S C -0.509 174.088 174.600 -0.005 0.000 1.139 11 S CA 0.270 58.466 58.200 -0.007 0.000 1.058 11 S CB 0.649 63.844 63.200 -0.008 0.000 0.967 11 S HN 0.246 8.554 8.310 -0.004 0.000 0.495 12 K N 5.524 125.920 120.400 -0.006 0.000 2.443 12 K HA 0.226 4.546 4.320 -0.001 0.000 0.252 12 K C -0.942 175.657 176.600 -0.001 0.000 0.933 12 K CA -0.154 56.132 56.287 -0.002 0.000 0.792 12 K CB 1.984 34.483 32.500 -0.000 0.000 1.185 12 K HN 0.265 8.509 8.250 -0.009 0.000 0.425 13 S N 3.792 119.494 115.700 0.003 0.000 2.632 13 S HA 0.127 4.596 4.470 -0.001 0.000 0.271 13 S C -0.920 173.694 174.600 0.023 0.000 1.260 13 S CA 0.231 58.435 58.200 0.008 0.000 1.010 13 S CB 0.459 63.665 63.200 0.010 0.000 0.965 13 S HN 0.238 8.550 8.310 0.005 0.000 0.534 14 M N 0.592 120.213 119.600 0.035 0.000 3.824 14 M HA 0.034 4.565 4.480 0.085 0.000 0.386 14 M C -2.606 173.769 176.300 0.125 0.000 1.714 14 M CA -0.057 55.289 55.300 0.078 0.000 0.886 14 M CB 2.237 34.874 32.600 0.061 0.000 2.493 14 M HN -0.128 8.176 8.290 0.023 0.000 0.492 15 F N 0.047 119.997 119.950 0.001 0.000 2.458 15 F HA 0.323 5.023 4.527 0.012 -0.165 0.330 15 F C -2.350 173.463 175.800 0.021 0.000 1.082 15 F CA -0.807 57.199 58.000 0.010 0.000 0.995 15 F CB 2.719 41.721 39.000 0.004 0.000 1.170 15 F HN 0.113 8.579 8.300 0.277 0.000 0.478 16 C N 3.620 122.292 119.300 -1.047 0.000 2.994 16 C HA 0.871 5.310 4.460 -0.362 -0.197 0.304 16 C C -1.835 172.653 174.990 -0.836 0.000 1.273 16 C CA -2.069 56.561 59.018 -0.646 0.000 1.537 16 C CB 4.833 32.447 27.740 -0.210 0.000 2.001 16 C HN 0.290 7.798 8.230 -1.204 0.000 0.471 17 V N 0.465 120.189 119.914 -0.317 0.000 2.448 17 V HA 0.238 4.167 4.120 -0.317 0.000 0.295 17 V C -1.596 174.422 176.094 -0.127 0.000 1.025 17 V CA -1.263 60.925 62.300 -0.187 0.000 0.859 17 V CB 1.045 32.929 31.823 0.100 0.000 0.988 17 V HN 0.998 9.017 8.190 -0.102 0.110 0.431 18 I N 7.323 127.726 120.570 -0.278 0.000 2.291 18 I HA 0.330 4.230 4.170 -0.786 -0.201 0.290 18 I C -1.292 174.732 176.117 -0.155 0.000 1.050 18 I CA -0.842 60.211 61.300 -0.411 0.000 1.245 18 I CB 0.461 38.235 38.000 -0.377 0.000 1.405 18 I HN 0.318 8.369 8.210 -0.265 0.000 0.478 19 Y N 8.104 128.387 120.300 -0.027 0.000 2.374 19 Y HA 0.659 5.458 4.550 0.072 -0.207 0.322 19 Y C -0.477 175.480 175.900 0.095 0.000 1.275 19 Y CA -0.666 57.478 58.100 0.072 0.000 1.307 19 Y CB 2.811 41.266 38.460 -0.008 0.000 1.282 19 Y HN 0.825 9.149 8.280 0.269 0.118 0.509 20 R N -1.958 118.615 120.500 0.122 0.000 2.670 20 R HA 0.545 4.321 4.340 -1.180 -0.144 0.289 20 R C -0.136 176.061 176.300 -0.171 0.000 0.965 20 R CA -1.967 53.864 56.100 -0.448 0.000 0.899 20 R CB 2.837 32.889 30.300 -0.413 0.000 1.173 20 R HN 0.183 8.575 8.270 0.203 0.000 0.456 21 S N 2.911 118.192 115.700 -0.698 0.000 2.516 21 S HA 0.001 4.091 4.470 -0.633 0.000 0.282 21 S C 0.362 174.805 174.600 -0.261 0.000 1.286 21 S CA 0.855 58.617 58.200 -0.730 0.000 1.066 21 S CB 0.229 62.789 63.200 -1.066 0.000 0.884 21 S HN -0.055 7.649 8.310 -1.010 0.000 0.491 22 S N 6.332 121.993 115.700 -0.065 0.000 2.380 22 S HA -0.406 4.054 4.470 -0.017 0.000 0.229 22 S C -0.938 173.617 174.600 -0.076 0.000 1.043 22 S CA 3.513 61.692 58.200 -0.035 0.000 1.038 22 S CB 0.206 63.414 63.200 0.013 0.000 0.872 22 S HN 0.329 8.673 8.310 0.056 0.000 0.456 23 K N -3.098 117.236 120.400 -0.109 0.000 2.764 23 K HA 0.149 4.418 4.320 -0.084 0.000 0.239 23 K C -1.644 174.877 176.600 -0.131 0.000 1.048 23 K CA -0.502 55.727 56.287 -0.097 0.000 1.057 23 K CB 0.139 32.604 32.500 -0.059 0.000 1.251 23 K HN -0.311 7.850 8.250 -0.132 0.009 0.524 24 R N 2.164 122.574 120.500 -0.151 0.000 2.741 24 R HA 0.206 4.476 4.340 -0.117 0.000 0.274 24 R C -0.319 175.919 176.300 -0.103 0.000 1.029 24 R CA -0.560 55.450 56.100 -0.151 0.000 0.880 24 R CB 2.236 32.378 30.300 -0.263 0.000 1.264 24 R HN 0.122 8.306 8.270 -0.142 0.000 0.465 25 D N 0.772 121.129 120.400 -0.071 0.000 2.088 25 D HA -0.169 4.461 4.640 -0.017 0.000 0.196 25 D C -0.293 176.015 176.300 0.013 0.000 0.983 25 D CA 2.086 56.072 54.000 -0.023 0.000 0.846 25 D CB 0.715 41.507 40.800 -0.013 0.000 0.992 25 D HN 0.339 8.662 8.370 -0.079 0.000 0.448 26 Q N -3.763 116.062 119.800 0.042 0.000 2.781 26 Q HA 0.256 4.766 4.340 0.283 0.000 0.316 26 Q C -2.272 173.890 176.000 0.270 0.000 0.768 26 Q CA -0.239 55.686 55.803 0.203 0.000 1.035 26 Q CB 0.960 29.799 28.738 0.169 0.000 1.466 26 Q HN 0.060 8.337 8.270 0.011 0.000 0.379 27 T N 1.388 115.939 114.554 -0.006 0.000 2.845 27 T HA 0.152 4.752 4.350 0.139 -0.167 0.288 27 T C -1.473 173.125 174.700 -0.171 0.000 0.980 27 T CA -0.297 61.765 62.100 -0.063 0.000 1.071 27 T CB 1.233 69.868 68.868 -0.389 0.000 0.941 27 T HN -0.470 7.666 8.240 -0.173 0.000 0.487 28 Y N 3.617 124.014 120.300 0.162 0.000 2.504 28 Y HA 0.506 5.429 4.550 0.338 -0.170 0.344 28 Y C -1.763 174.500 175.900 0.605 0.000 1.023 28 Y CA -1.119 57.191 58.100 0.351 0.000 1.020 28 Y CB 4.478 43.108 38.460 0.285 0.000 1.282 28 Y HN 0.422 9.002 8.280 0.501 0.000 0.454 29 L N -0.030 121.560 121.223 0.612 0.000 2.344 29 L HA 0.504 5.328 4.340 0.619 -0.113 0.272 29 L C -1.305 175.832 176.870 0.445 0.000 1.035 29 L CA -1.195 53.910 54.840 0.441 0.000 0.807 29 L CB 3.365 45.139 42.059 -0.474 0.000 1.237 29 L HN 0.203 8.674 8.230 0.593 0.114 0.442 30 Y N -0.884 119.777 120.300 0.602 0.000 2.442 30 Y HA 0.922 6.002 4.550 0.435 -0.269 0.344 30 Y C -0.428 175.725 175.900 0.423 0.000 0.976 30 Y CA -1.906 56.482 58.100 0.479 0.000 1.040 30 Y CB 3.213 41.878 38.460 0.342 0.000 1.228 30 Y HN 0.721 9.491 8.280 0.988 0.103 0.451 31 V N -4.971 115.142 119.914 0.333 0.000 3.147 31 V HA 0.646 4.878 4.120 -0.040 -0.135 0.306 31 V C -0.024 176.072 176.094 0.004 0.000 1.209 31 V CA -3.140 59.185 62.300 0.042 0.000 1.023 31 V CB 3.990 35.716 31.823 -0.163 0.000 1.059 31 V HN -0.138 8.220 8.190 0.281 0.000 0.435 32 E N -0.042 120.117 120.200 -0.067 0.000 2.338 32 E HA -0.266 4.257 4.350 0.029 -0.155 0.197 32 E C -0.639 176.084 176.600 0.205 0.000 1.007 32 E CA 2.133 58.550 56.400 0.028 0.000 0.849 32 E CB 0.479 30.161 29.700 -0.029 0.000 0.774 32 E HN 0.467 8.712 8.360 -0.192 0.000 0.506 33 K N -5.298 115.202 120.400 0.165 0.000 2.615 33 K HA 0.149 4.857 4.320 0.646 0.000 0.291 33 K C -1.822 174.928 176.600 0.249 0.000 1.017 33 K CA -1.361 55.113 56.287 0.310 0.000 0.882 33 K CB 2.433 35.027 32.500 0.157 0.000 1.522 33 K HN -0.786 7.437 8.250 0.039 0.051 0.412 34 K N 0.645 121.219 120.400 0.290 0.000 2.737 34 K HA 0.059 4.696 4.320 0.528 0.000 0.251 34 K C -1.601 175.117 176.600 0.197 0.000 1.280 34 K CA 0.380 56.869 56.287 0.337 0.000 1.219 34 K CB -2.018 30.657 32.500 0.292 0.000 1.587 34 K HN 0.331 8.753 8.250 0.287 0.000 0.279 35 D N 1.852 122.308 120.400 0.093 0.000 2.845 35 D HA -0.047 4.628 4.640 0.059 0.000 0.272 35 D C -0.514 175.788 176.300 0.003 0.000 1.275 35 D CA 0.923 54.947 54.000 0.040 0.000 1.029 35 D CB 1.429 42.237 40.800 0.013 0.000 1.131 35 D HN -0.208 8.129 8.370 0.055 0.066 0.423 36 D N -2.368 117.986 120.400 -0.077 0.000 2.725 36 D HA 0.171 4.794 4.640 -0.028 0.000 0.292 36 D C -1.481 174.652 176.300 -0.278 0.000 1.288 36 D CA -0.263 53.684 54.000 -0.089 0.000 0.784 36 D CB 2.438 43.219 40.800 -0.032 0.000 1.308 36 D HN -0.033 8.276 8.370 -0.102 0.000 0.429 37 F N 0.010 119.822 119.950 -0.230 0.000 2.430 37 F HA 0.207 4.297 4.527 -0.729 0.000 0.362 37 F C -0.469 175.004 175.800 -0.546 0.000 1.103 37 F CA -0.101 57.605 58.000 -0.490 0.000 1.045 37 F CB 1.268 40.021 39.000 -0.412 0.000 1.276 37 F HN 0.184 8.512 8.300 0.047 0.000 0.444 38 S N 3.152 118.456 115.700 -0.660 0.000 2.526 38 S HA 0.004 4.344 4.470 -0.217 0.000 0.220 38 S C 0.302 174.685 174.600 -0.363 0.000 1.017 38 S CA -0.143 57.844 58.200 -0.355 0.000 0.930 38 S CB 1.415 64.491 63.200 -0.207 0.000 0.856 38 S HN 0.275 7.850 8.310 -1.225 0.000 0.497 39 R N 0.465 120.579 120.500 -0.643 0.000 2.223 39 R HA 0.042 4.313 4.340 -0.115 0.000 0.198 39 R C -0.592 175.629 176.300 -0.133 0.000 0.984 39 R CA 0.695 56.645 56.100 -0.249 0.000 1.018 39 R CB 0.304 30.581 30.300 -0.038 0.000 0.945 39 R HN -0.264 7.180 8.270 -1.377 0.000 0.479 40 V N 0.517 120.332 119.914 -0.165 0.000 2.585 40 V HA 0.018 4.128 4.120 -0.016 0.000 0.296 40 V C -1.497 174.558 176.094 -0.065 0.000 1.035 40 V CA -3.045 59.216 62.300 -0.065 0.000 1.084 40 V CB 0.556 32.331 31.823 -0.080 0.000 0.953 40 V HN -0.493 7.518 8.190 -0.298 0.000 0.483 41 P HA 0.194 4.594 4.420 -0.032 0.000 0.276 41 P C 0.374 177.654 177.300 -0.034 0.000 1.230 41 P CA -0.688 62.394 63.100 -0.031 0.000 0.776 41 P CB 1.145 32.834 31.700 -0.018 0.000 0.888 42 E N 2.269 122.449 120.200 -0.033 0.000 2.396 42 E HA -0.450 3.877 4.350 -0.038 0.000 0.200 42 E C 1.635 178.223 176.600 -0.020 0.000 1.023 42 E CA 2.994 59.376 56.400 -0.030 0.000 0.857 42 E CB 0.063 29.747 29.700 -0.027 0.000 0.775 42 E HN 0.684 9.025 8.360 -0.032 0.000 0.525 43 E N -2.814 117.376 120.200 -0.016 0.000 2.112 43 E HA -0.220 4.123 4.350 -0.010 0.000 0.190 43 E C 0.920 177.515 176.600 -0.007 0.000 0.979 43 E CA 2.157 58.551 56.400 -0.011 0.000 0.814 43 E CB -0.712 28.982 29.700 -0.010 0.000 0.762 43 E HN 0.139 8.420 8.360 -0.018 0.068 0.460 44 L N -0.804 120.415 121.223 -0.007 0.000 2.145 44 L HA -0.039 4.303 4.340 0.003 0.000 0.201 44 L C 1.882 178.765 176.870 0.022 0.000 1.075 44 L CA 1.839 56.682 54.840 0.004 0.000 0.773 44 L CB 0.900 42.961 42.059 0.003 0.000 0.936 44 L HN -0.610 7.613 8.230 -0.012 0.000 0.451 45 M N -0.244 119.359 119.600 0.006 0.000 2.255 45 M HA -0.618 3.893 4.480 0.053 0.000 0.259 45 M C 1.107 177.429 176.300 0.036 0.000 1.071 45 M CA 3.961 59.268 55.300 0.011 0.000 1.074 45 M CB -0.322 32.242 32.600 -0.061 0.000 1.384 45 M HN 0.021 8.302 8.290 -0.015 0.000 0.415 46 K N -1.664 118.744 120.400 0.013 0.000 2.127 46 K HA -0.391 3.932 4.320 0.004 0.000 0.208 46 K C 2.203 178.812 176.600 0.015 0.000 1.047 46 K CA 2.613 58.905 56.287 0.008 0.000 0.927 46 K CB -0.318 32.181 32.500 -0.002 0.000 0.716 46 K HN -0.440 7.770 8.250 0.002 0.042 0.450 47 G N -3.513 105.297 108.800 0.017 0.000 2.396 47 G HA2 -0.143 3.801 3.960 -0.027 0.000 0.214 47 G HA3 -0.143 3.797 3.960 -0.033 0.000 0.214 47 G C 0.646 175.538 174.900 -0.014 0.000 1.166 47 G CA 1.209 46.300 45.100 -0.015 0.000 0.793 47 G HN -0.054 8.130 8.290 0.022 0.119 0.533 48 F N 2.595 122.489 119.950 -0.093 0.000 2.060 48 F HA -0.409 4.046 4.527 -0.121 0.000 0.295 48 F C 1.564 177.299 175.800 -0.110 0.000 1.120 48 F CA 1.932 59.858 58.000 -0.123 0.000 1.205 48 F CB 0.814 39.709 39.000 -0.174 0.000 0.986 48 F HN -0.961 7.363 8.300 0.173 0.079 0.470 49 G N -1.714 107.198 108.800 0.186 0.000 2.720 49 G HA2 -0.470 3.508 3.960 0.030 0.000 0.293 49 G HA3 -0.470 3.529 3.960 0.065 0.000 0.293 49 G C -0.633 174.296 174.900 0.049 0.000 1.256 49 G CA 0.528 45.672 45.100 0.074 0.000 0.974 49 G HN 0.049 8.326 8.290 0.159 0.108 0.551 50 Q N 3.916 123.761 119.800 0.075 0.000 2.398 50 Q HA 0.472 4.800 4.340 -0.019 0.000 0.251 50 Q C -2.109 173.953 176.000 0.104 0.000 0.999 50 Q CA -3.171 52.656 55.803 0.040 0.000 0.874 50 Q CB 0.566 29.327 28.738 0.039 0.000 1.215 50 Q HN 0.007 8.328 8.270 0.085 0.000 0.470 51 P HA -0.013 4.828 4.420 0.470 -0.139 0.274 51 P C -0.642 176.817 177.300 0.265 0.000 1.237 51 P CA -0.739 62.407 63.100 0.078 0.000 0.793 51 P CB 1.175 32.515 31.700 -0.601 0.000 0.977 52 Q N -2.536 117.505 119.800 0.402 0.000 2.495 52 Q HA 0.228 4.734 4.340 0.277 0.000 0.287 52 Q C -1.401 174.654 176.000 0.092 0.000 1.078 52 Q CA -2.051 53.913 55.803 0.268 0.000 0.793 52 Q CB 3.039 31.852 28.738 0.126 0.000 1.459 52 Q HN -0.162 8.369 8.270 0.435 0.000 0.422 53 L N 1.650 122.825 121.223 -0.080 0.000 2.302 53 L HA 0.131 4.061 4.340 -0.684 0.000 0.285 53 L C -0.564 176.228 176.870 -0.130 0.000 1.090 53 L CA -0.515 54.139 54.840 -0.311 0.000 0.866 53 L CB -0.907 41.025 42.059 -0.212 0.000 1.244 53 L HN 0.227 8.467 8.230 0.017 0.000 0.435 54 A N 7.476 130.239 122.820 -0.095 0.000 2.108 54 A HA 0.187 4.511 4.320 0.007 0.000 0.206 54 A C -0.863 176.722 177.584 0.003 0.000 1.212 54 A CA 0.708 52.749 52.037 0.008 0.000 0.843 54 A CB 1.201 20.266 19.000 0.108 0.000 0.902 54 A HN 0.425 8.490 8.150 -0.141 0.000 0.477 55 M N -0.842 118.733 119.600 -0.042 0.000 2.322 55 M HA 0.159 4.622 4.480 -0.029 0.000 0.285 55 M C -2.538 173.702 176.300 -0.101 0.000 1.119 55 M CA 0.037 55.308 55.300 -0.048 0.000 0.953 55 M CB 3.812 36.394 32.600 -0.030 0.000 1.701 55 M HN -0.785 7.449 8.290 -0.094 0.000 0.479 56 I N 3.327 123.858 120.570 -0.063 0.000 2.377 56 I HA 0.155 4.236 4.170 -0.148 0.000 0.293 56 I C -1.344 174.713 176.117 -0.100 0.000 0.987 56 I CA -1.134 60.124 61.300 -0.069 0.000 1.185 56 I CB 2.179 40.227 38.000 0.081 0.000 1.341 56 I HN 0.120 8.313 8.210 -0.029 0.000 0.455 57 L N 9.097 130.148 121.223 -0.287 0.000 2.260 57 L HA 0.636 4.913 4.340 -0.106 0.000 0.289 57 L C -2.081 174.643 176.870 -0.243 0.000 1.057 57 L CA -3.052 51.644 54.840 -0.241 0.000 0.811 57 L CB 2.172 44.077 42.059 -0.257 0.000 1.184 57 L HN 0.536 8.499 8.230 -0.446 0.000 0.429 58 P HA 0.064 4.785 4.420 0.502 0.000 0.275 58 P C -1.143 176.270 177.300 0.188 0.000 1.266 58 P CA -0.699 62.538 63.100 0.229 0.000 0.793 58 P CB 0.545 32.325 31.700 0.133 0.000 1.074 59 L N -6.005 115.363 121.223 0.240 0.000 2.935 59 L HA 0.445 5.054 4.340 0.118 -0.197 0.243 59 L C -0.550 176.373 176.870 0.088 0.000 1.313 59 L CA -0.974 53.962 54.840 0.159 0.000 0.969 59 L CB -1.291 40.898 42.059 0.216 0.000 1.320 59 L HN -0.086 8.300 8.230 0.259 0.000 0.511 60 D N 0.481 120.920 120.400 0.063 0.000 2.441 60 D HA 0.065 4.727 4.640 0.037 0.000 0.210 60 D C 0.828 177.143 176.300 0.025 0.000 1.102 60 D CA -0.581 53.443 54.000 0.040 0.000 0.840 60 D CB 1.031 41.852 40.800 0.036 0.000 0.990 60 D HN -0.305 8.103 8.370 0.063 0.000 0.505 61 G N -0.388 108.426 108.800 0.023 0.000 2.313 61 G HA2 -0.274 3.691 3.960 0.008 0.000 0.215 61 G HA3 -0.274 3.692 3.960 0.009 0.000 0.215 61 G C -0.237 174.666 174.900 0.004 0.000 1.023 61 G CA -0.004 45.102 45.100 0.010 0.000 0.626 61 G HN 0.022 8.329 8.290 0.029 0.000 0.503 62 R N 2.535 123.040 120.500 0.007 0.000 2.870 62 R HA 0.096 4.435 4.340 -0.002 0.000 0.254 62 R C -1.312 174.988 176.300 -0.000 0.000 1.392 62 R CA -0.207 55.894 56.100 0.002 0.000 1.322 62 R CB -0.486 29.817 30.300 0.005 0.000 1.205 62 R HN 0.177 8.373 8.270 0.013 0.081 0.597 63 K N 2.691 123.086 120.400 -0.007 0.000 2.575 63 K HA 0.224 4.538 4.320 -0.009 0.000 0.236 63 K C -1.520 175.068 176.600 -0.019 0.000 0.976 63 K CA -0.792 55.488 56.287 -0.013 0.000 0.985 63 K CB 0.351 32.839 32.500 -0.019 0.000 1.198 63 K HN -0.394 7.850 8.250 -0.010 0.000 0.464 64 K N 2.419 122.809 120.400 -0.017 0.000 2.376 64 K HA 0.242 4.545 4.320 -0.029 0.000 0.257 64 K C -1.331 175.257 176.600 -0.019 0.000 0.939 64 K CA -0.361 55.913 56.287 -0.022 0.000 0.809 64 K CB 0.659 33.147 32.500 -0.019 0.000 1.121 64 K HN -0.033 8.209 8.250 -0.013 0.000 0.425 65 L N 4.231 125.440 121.223 -0.022 0.000 2.303 65 L HA 0.439 4.766 4.340 -0.022 0.000 0.266 65 L C 0.036 176.888 176.870 -0.030 0.000 1.011 65 L CA -0.450 54.379 54.840 -0.018 0.000 0.818 65 L CB 1.930 43.999 42.059 0.017 0.000 1.326 65 L HN 0.432 8.643 8.230 -0.032 0.000 0.435 66 V N 1.123 121.014 119.914 -0.038 0.000 3.644 66 V HA -0.063 4.039 4.120 -0.029 0.000 0.267 66 V C 0.305 176.376 176.094 -0.038 0.000 1.277 66 V CA 1.349 63.627 62.300 -0.036 0.000 1.096 66 V CB 0.317 32.118 31.823 -0.037 0.000 0.828 66 V HN 0.311 8.472 8.190 -0.048 0.000 0.446 67 N N 0.894 119.564 118.700 -0.050 0.000 2.176 67 N HA -0.097 4.626 4.740 -0.029 0.000 0.187 67 N C -0.612 174.902 175.510 0.007 0.000 1.043 67 N CA 1.244 54.273 53.050 -0.035 0.000 0.851 67 N CB 0.110 38.526 38.487 -0.118 0.000 1.018 67 N HN 0.065 8.410 8.380 -0.058 0.000 0.436 68 A N 0.049 122.864 122.820 -0.008 0.000 2.384 68 A HA 0.180 4.481 4.320 -0.031 0.000 0.312 68 A C -2.351 175.129 177.584 -0.173 0.000 1.113 68 A CA -0.877 51.100 52.037 -0.099 0.000 0.779 68 A CB 2.596 21.433 19.000 -0.272 0.000 1.307 68 A HN -0.307 7.856 8.150 0.021 0.000 0.436 69 D N 1.656 121.943 120.400 -0.190 0.000 2.336 69 D HA 0.079 4.644 4.640 -0.125 0.000 0.249 69 D C 0.222 176.352 176.300 -0.284 0.000 1.213 69 D CA 0.483 54.376 54.000 -0.178 0.000 0.870 69 D CB 0.259 40.987 40.800 -0.119 0.000 1.076 69 D HN 0.323 8.602 8.370 -0.151 0.000 0.483 70 I N 4.999 125.438 120.570 -0.219 0.000 2.300 70 I HA -0.490 3.503 4.170 -0.294 0.000 0.252 70 I C 0.558 176.545 176.117 -0.216 0.000 1.119 70 I CA 2.770 63.938 61.300 -0.220 0.000 1.384 70 I CB 0.004 37.940 38.000 -0.106 0.000 1.062 70 I HN 0.223 8.344 8.210 -0.149 0.000 0.426 71 E N -1.488 118.614 120.200 -0.163 0.000 2.106 71 E HA -0.272 4.018 4.350 -0.101 0.000 0.192 71 E C 2.033 178.544 176.600 -0.148 0.000 0.984 71 E CA 2.778 59.104 56.400 -0.123 0.000 0.806 71 E CB -1.116 28.535 29.700 -0.081 0.000 0.750 71 E HN 0.348 8.598 8.360 -0.142 0.026 0.458 72 K N -1.468 118.815 120.400 -0.196 0.000 2.362 72 K HA -0.177 4.104 4.320 -0.066 0.000 0.200 72 K C 1.014 177.432 176.600 -0.303 0.000 1.046 72 K CA 1.875 58.063 56.287 -0.165 0.000 0.952 72 K CB -0.218 32.211 32.500 -0.118 0.000 0.753 72 K HN -0.416 7.613 8.250 -0.209 0.096 0.466 73 V N -1.290 118.297 119.914 -0.546 0.000 2.992 73 V HA -0.193 3.526 4.120 -0.668 0.000 0.250 73 V C 1.158 177.145 176.094 -0.178 0.000 1.090 73 V CA 2.169 64.112 62.300 -0.594 0.000 1.101 73 V CB 0.255 31.613 31.823 -0.776 0.000 0.743 73 V HN -0.803 6.919 8.190 -0.487 0.176 0.468 74 K N 0.270 120.585 120.400 -0.143 0.000 2.034 74 K HA -0.376 3.909 4.320 -0.058 0.000 0.214 74 K C 2.327 178.912 176.600 -0.026 0.000 1.051 74 K CA 3.567 59.814 56.287 -0.066 0.000 0.931 74 K CB -0.614 31.851 32.500 -0.059 0.000 0.715 74 K HN -0.506 7.529 8.250 -0.181 0.106 0.446 75 Q N -4.577 115.217 119.800 -0.011 0.000 2.500 75 Q HA -0.122 4.225 4.340 0.012 0.000 0.213 75 Q C 1.577 177.610 176.000 0.055 0.000 0.974 75 Q CA 1.943 57.758 55.803 0.020 0.000 0.918 75 Q CB -1.267 27.486 28.738 0.026 0.000 0.980 75 Q HN -0.076 8.178 8.270 -0.027 0.000 0.505 76 A N -0.020 122.850 122.820 0.085 0.000 1.911 76 A HA -0.069 4.345 4.320 0.157 0.000 0.212 76 A C 1.230 178.865 177.584 0.086 0.000 1.189 76 A CA 2.644 54.778 52.037 0.161 0.000 0.639 76 A CB 0.325 19.549 19.000 0.374 0.000 0.839 76 A HN 0.173 8.128 8.150 0.050 0.225 0.449 77 L N -3.744 117.495 121.223 0.027 0.000 2.341 77 L HA -0.176 4.087 4.340 -0.159 -0.018 0.214 77 L C 2.699 179.522 176.870 -0.078 0.000 1.115 77 L CA 2.354 57.150 54.840 -0.073 0.000 0.820 77 L CB -0.428 41.595 42.059 -0.061 0.000 0.944 77 L HN 0.132 8.379 8.230 0.028 0.000 0.452 78 T N -1.594 112.942 114.554 -0.031 0.000 2.978 78 T HA -0.198 4.131 4.350 -0.035 0.000 0.262 78 T C 1.118 175.810 174.700 -0.013 0.000 1.063 78 T CA 2.745 64.831 62.100 -0.024 0.000 1.140 78 T CB -0.117 68.745 68.868 -0.010 0.000 0.886 78 T HN -0.408 7.798 8.240 -0.012 0.027 0.470 79 E N -1.004 119.200 120.200 0.006 0.000 2.110 79 E HA -0.021 4.339 4.350 0.017 0.000 0.193 79 E C 0.850 177.470 176.600 0.035 0.000 0.950 79 E CA 1.593 58.006 56.400 0.023 0.000 0.840 79 E CB 0.681 30.403 29.700 0.038 0.000 0.809 79 E HN -0.499 7.870 8.360 0.014 0.000 0.465 80 Q N -3.089 116.743 119.800 0.053 0.000 2.263 80 Q HA 0.074 4.493 4.340 0.132 0.000 0.196 80 Q C 1.254 177.248 176.000 -0.010 0.000 0.965 80 Q CA 0.278 56.151 55.803 0.116 0.000 0.851 80 Q CB 1.557 30.418 28.738 0.205 0.000 0.948 80 Q HN -0.353 7.854 8.270 0.054 0.095 0.516 81 G N -4.096 104.567 108.800 -0.227 0.000 2.227 81 G HA2 -0.163 3.602 3.960 -0.506 0.000 0.168 81 G HA3 -0.163 3.077 3.960 -1.200 0.000 0.168 81 G C -1.755 172.343 174.900 -1.337 0.000 1.006 81 G CA -0.177 44.408 45.100 -0.858 0.000 0.684 81 G HN 0.364 8.498 8.290 -0.063 0.119 0.489 82 Y N -2.950 117.401 120.300 0.085 0.000 2.552 82 Y HA 0.843 5.713 4.550 0.184 -0.209 0.337 82 Y C -1.712 174.398 175.900 0.351 0.000 1.094 82 Y CA -2.029 56.193 58.100 0.203 0.000 1.028 82 Y CB 3.496 42.072 38.460 0.194 0.000 1.321 82 Y HN -0.928 7.407 8.280 0.091 0.000 0.456 83 Y N 2.798 123.374 120.300 0.460 0.000 2.401 83 Y HA 0.157 4.855 4.550 0.246 0.000 0.330 83 Y C -2.894 173.241 175.900 0.393 0.000 1.071 83 Y CA -0.929 57.358 58.100 0.312 0.000 1.049 83 Y CB 4.151 42.712 38.460 0.169 0.000 1.239 83 Y HN 0.859 9.521 8.280 0.804 0.100 0.437 84 L N 8.541 129.704 121.223 -0.100 0.000 2.282 84 L HA 0.446 5.209 4.340 0.476 -0.138 0.288 84 L C -1.304 175.556 176.870 -0.017 0.000 1.033 84 L CA -1.768 53.158 54.840 0.143 0.000 0.807 84 L CB 2.319 44.426 42.059 0.081 0.000 1.209 84 L HN 0.210 8.212 8.230 -0.380 0.000 0.423 85 Q N 6.261 126.293 119.800 0.387 0.000 2.271 85 Q HA 0.282 4.752 4.340 0.218 0.000 0.258 85 Q C -2.047 174.094 176.000 0.236 0.000 0.936 85 Q CA -1.266 54.734 55.803 0.328 0.000 0.909 85 Q CB 2.004 31.001 28.738 0.433 0.000 1.253 85 Q HN 1.004 9.565 8.270 0.669 0.110 0.440 86 L N 4.099 125.400 121.223 0.130 0.000 2.404 86 L HA 0.514 4.918 4.340 0.108 0.000 0.272 86 L C -2.113 174.801 176.870 0.072 0.000 0.980 86 L CA -3.536 51.358 54.840 0.089 0.000 0.836 86 L CB 2.027 44.109 42.059 0.038 0.000 1.238 86 L HN 0.430 8.720 8.230 0.101 0.000 0.408 87 P HA 0.336 4.787 4.420 0.051 0.000 0.269 87 P C -1.895 175.425 177.300 0.033 0.000 1.252 87 P CA -1.612 61.520 63.100 0.053 0.000 0.780 87 P CB -0.213 31.520 31.700 0.055 0.000 0.829 88 P HA 0.226 4.655 4.420 0.014 0.000 0.274 88 P C -2.099 175.209 177.300 0.014 0.000 1.256 88 P CA -1.415 61.695 63.100 0.018 0.000 0.795 88 P CB -0.769 30.941 31.700 0.017 0.000 1.038 89 P HA 0.342 4.766 4.420 0.006 0.000 0.276 89 P C -1.740 175.564 177.300 0.007 0.000 1.235 89 P CA -0.835 62.269 63.100 0.006 0.000 0.772 89 P CB -0.420 31.281 31.700 0.002 0.000 0.871 90 P HA 0.144 4.570 4.420 0.009 0.000 0.196 90 P C -0.725 176.578 177.300 0.005 0.000 1.065 90 P CA 0.803 63.907 63.100 0.007 0.000 0.803 90 P CB 0.747 32.452 31.700 0.007 0.000 0.673 91 E N -3.671 116.531 120.200 0.003 0.000 2.532 91 E HA -0.011 4.336 4.350 -0.005 0.000 0.289 91 E C -1.532 175.067 176.600 -0.001 0.000 1.165 91 E CA -0.270 56.130 56.400 -0.001 0.000 0.926 91 E CB 1.342 31.044 29.700 0.003 0.000 1.164 91 E HN -0.129 8.233 8.360 0.003 0.000 0.436 92 D N 1.594 121.990 120.400 -0.007 0.000 2.360 92 D HA 0.148 4.786 4.640 -0.002 0.000 0.210 92 D C -0.752 175.544 176.300 -0.006 0.000 1.047 92 D CA 0.170 54.167 54.000 -0.006 0.000 0.854 92 D CB 0.666 41.461 40.800 -0.009 0.000 0.936 92 D HN 0.228 8.591 8.370 -0.011 0.000 0.514 93 L N -2.408 118.811 121.223 -0.008 0.000 0.664 93 L HA -0.395 3.940 4.340 -0.008 0.000 0.356 93 L C -1.293 175.570 176.870 -0.011 0.000 1.055 93 L CA 0.725 55.562 54.840 -0.005 0.000 1.223 93 L CB -0.059 42.006 42.059 0.010 0.000 0.112 93 L HN -0.567 7.603 8.230 -0.010 0.054 0.104 94 L N -2.748 118.471 121.223 -0.007 0.000 2.966 94 L HA 0.054 4.391 4.340 -0.005 0.000 0.290 94 L C -0.677 176.197 176.870 0.006 0.000 0.933 94 L CA -0.080 54.755 54.840 -0.008 0.000 1.053 94 L CB 1.760 43.803 42.059 -0.026 0.000 1.631 94 L HN 0.058 8.291 8.230 0.005 0.000 0.350 95 K N 1.393 121.795 120.400 0.004 0.000 2.724 95 K HA 0.362 4.698 4.320 0.028 0.000 0.198 95 K C -0.840 175.771 176.600 0.018 0.000 1.099 95 K CA -0.018 56.279 56.287 0.017 0.000 1.025 95 K CB -1.346 31.160 32.500 0.011 0.000 1.509 95 K HN 0.266 8.514 8.250 -0.003 0.000 0.564 96 Q N -2.197 117.620 119.800 0.027 0.000 2.181 96 Q HA 0.050 4.407 4.340 0.028 0.000 0.244 96 Q C -0.314 175.740 176.000 0.090 0.000 0.745 96 Q CA 0.137 55.957 55.803 0.029 0.000 0.934 96 Q CB 0.964 29.693 28.738 -0.015 0.000 1.220 96 Q HN -0.084 8.207 8.270 0.036 0.000 0.478 97 H N 2.079 121.150 119.070 0.000 0.000 2.836 97 H HA -0.098 4.458 4.556 0.000 0.000 0.368 97 H C 0.326 175.655 175.328 0.000 0.000 1.164 97 H CA 0.054 56.102 56.048 0.000 0.000 1.425 97 H CB 0.673 30.435 29.762 0.000 0.000 1.414 97 H HN -0.124 8.236 8.280 0.133 0.000 0.614 98 L N 1.205 122.479 121.223 0.086 0.000 7.603 98 L HA -0.372 3.952 4.340 -0.027 0.000 0.092 98 L C -1.674 175.216 176.870 0.033 0.000 1.252 98 L CA 1.142 55.986 54.840 0.006 0.000 1.482 98 L CB 0.478 42.526 42.059 -0.018 0.000 2.830 98 L HN 0.120 8.392 8.230 0.070 0.000 1.159 99 S N -0.708 115.001 115.700 0.016 0.000 2.382 99 S HA 0.167 4.652 4.470 0.024 0.000 0.228 99 S C -1.193 173.413 174.600 0.010 0.000 0.996 99 S CA -0.187 58.024 58.200 0.017 0.000 1.094 99 S CB 0.443 63.651 63.200 0.014 0.000 1.209 99 S HN -0.146 8.166 8.310 0.004 0.000 0.420 100 V N 7.720 127.641 119.914 0.012 0.000 2.250 100 V HA 0.127 4.249 4.120 0.005 0.000 0.268 100 V C -0.564 175.534 176.094 0.007 0.000 1.043 100 V CA -0.510 61.794 62.300 0.008 0.000 0.814 100 V CB -0.442 31.386 31.823 0.008 0.000 1.072 100 V HN 0.411 8.611 8.190 0.016 0.000 0.451 101 M N 6.315 125.919 119.600 0.006 0.000 3.528 101 M HA -0.243 4.240 4.480 0.005 0.000 0.163 101 M C -0.783 175.521 176.300 0.007 0.000 1.428 101 M CA 0.508 55.811 55.300 0.005 0.000 0.934 101 M CB -0.277 32.326 32.600 0.004 0.000 1.298 101 M HN 0.263 8.556 8.290 0.005 0.000 0.541 102 G N 2.687 111.491 108.800 0.008 0.000 3.690 102 G HA2 -0.051 3.914 3.960 0.008 0.000 0.283 102 G HA3 -0.051 3.915 3.960 0.010 0.000 0.283 102 G C -0.856 174.048 174.900 0.006 0.000 1.057 102 G CA -0.059 45.046 45.100 0.008 0.000 0.821 102 G HN 0.317 8.612 8.290 0.008 0.000 0.526 103 Q N -1.479 118.324 119.800 0.005 0.000 3.022 103 Q HA 0.379 4.721 4.340 0.004 0.000 0.313 103 Q C -1.438 174.564 176.000 0.003 0.000 1.018 103 Q CA -0.844 54.961 55.803 0.004 0.000 0.799 103 Q CB 1.405 30.146 28.738 0.004 0.000 1.498 103 Q HN -0.456 7.739 8.270 0.005 0.078 0.494 104 K N -1.030 119.372 120.400 0.003 0.000 2.211 104 K HA 0.286 4.608 4.320 0.002 0.000 0.237 104 K C -0.884 175.718 176.600 0.002 0.000 1.002 104 K CA -0.817 55.471 56.287 0.002 0.000 0.885 104 K CB 1.576 34.077 32.500 0.002 0.000 1.136 104 K HN 0.292 8.543 8.250 0.003 0.000 0.448 105 T N 1.314 115.869 114.554 0.002 0.000 2.856 105 T HA 0.177 4.527 4.350 0.002 0.000 0.283 105 T C -0.642 174.059 174.700 0.001 0.000 1.008 105 T CA -0.633 61.468 62.100 0.002 0.000 0.997 105 T CB 0.940 69.809 68.868 0.002 0.000 0.992 105 T HN 0.069 8.310 8.240 0.002 0.000 0.454 106 D N 1.188 121.589 120.400 0.001 0.000 10.741 106 D HA -0.253 4.387 4.640 0.001 0.000 0.335 106 D C -1.725 174.576 176.300 0.001 0.000 3.086 106 D CA 0.883 54.883 54.000 0.001 0.000 2.694 106 D CB 0.973 41.774 40.800 0.001 0.000 1.174 106 D HN -0.003 8.368 8.370 0.001 0.000 0.923 107 D N 0.910 121.310 120.400 0.001 0.000 2.825 107 D HA 0.118 4.758 4.640 0.001 0.000 0.327 107 D C -0.626 175.675 176.300 0.001 0.000 1.277 107 D CA -0.361 53.640 54.000 0.001 0.000 0.950 107 D CB 1.914 42.714 40.800 0.001 0.000 1.438 107 D HN -0.122 8.248 8.370 0.001 0.000 0.526 108 T N -0.567 113.987 114.554 0.001 0.000 3.151 108 T HA 0.099 4.449 4.350 0.001 0.000 0.332 108 T C -0.153 174.547 174.700 0.001 0.000 1.245 108 T CA -0.462 61.639 62.100 0.001 0.000 1.019 108 T CB -0.166 68.703 68.868 0.001 0.000 1.109 108 T HN 0.001 8.242 8.240 0.001 0.000 0.621 109 N N 5.049 123.749 118.700 0.001 0.000 2.332 109 N HA -0.195 4.545 4.740 0.001 0.000 0.274 109 N C -0.027 175.483 175.510 0.001 0.000 1.351 109 N CA 0.861 53.911 53.050 0.001 0.000 0.875 109 N CB 0.474 38.961 38.487 0.001 0.000 1.140 109 N HN 0.339 8.719 8.380 0.001 0.000 0.489 110 K N 0.000 120.400 120.400 0.001 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.287 56.287 0.000 0.000 0.838 110 K CB 0.000 32.500 32.500 0.001 0.000 1.064 110 K HN 0.000 8.250 8.250 0.001 0.000 0.543