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 2avg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDPIGLFVMR PQDGEVTVGG SITFSARVAG ASLLKPPVVK WFKGKWVDLS DATA SEQUENCE SKVGQHLQLH DSYDRASKVY LFELHITDAQ PAFTGGYRCE VSTKDKFDCS DATA SEQUENCE NFNLTVHEAM 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 D HA 0.000 4.658 4.640 0.031 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.015 54.000 0.026 0.000 0.868 1 D CB 0.000 40.823 40.800 0.039 0.000 0.688 2 D N 1.430 121.840 120.400 0.017 0.000 2.384 2 D HA 0.208 4.855 4.640 0.011 0.000 0.244 2 D C -0.395 175.913 176.300 0.013 0.000 1.251 2 D CA -0.168 53.840 54.000 0.013 0.000 0.961 2 D CB 0.801 41.609 40.800 0.013 0.000 1.116 2 D HN 0.000 8.382 8.370 0.020 0.000 0.484 3 P HA 0.012 4.439 4.420 0.012 0.000 0.235 3 P C -1.650 175.655 177.300 0.009 0.000 1.765 3 P CA 0.366 63.472 63.100 0.010 0.000 1.034 3 P CB -1.657 30.048 31.700 0.009 0.000 1.984 4 I N 0.445 121.020 120.570 0.010 0.000 2.512 4 I HA -0.017 4.154 4.170 0.001 0.000 0.247 4 I C 0.195 176.316 176.117 0.006 0.000 1.094 4 I CA -0.165 61.138 61.300 0.004 0.000 1.427 4 I CB 1.475 39.476 38.000 0.002 0.000 1.149 4 I HN 0.273 8.428 8.210 0.013 0.062 0.438 5 G N -2.012 106.798 108.800 0.017 0.000 2.303 5 G HA2 -0.385 3.600 3.960 0.041 0.000 0.260 5 G HA3 -0.385 3.588 3.960 0.022 0.000 0.260 5 G C 0.334 175.260 174.900 0.044 0.000 1.106 5 G CA 0.314 45.433 45.100 0.031 0.000 0.900 5 G HN -0.244 8.057 8.290 0.019 0.000 0.495 6 L N -1.603 119.649 121.223 0.049 0.000 2.081 6 L HA -0.228 4.119 4.340 0.012 0.000 0.212 6 L C -0.617 176.357 176.870 0.174 0.000 1.080 6 L CA 2.173 57.049 54.840 0.059 0.000 0.754 6 L CB 0.496 42.569 42.059 0.023 0.000 0.893 6 L HN -0.083 8.169 8.230 0.037 0.000 0.433 7 F N -2.720 117.184 119.950 -0.076 0.000 2.451 7 F HA 0.132 4.613 4.527 -0.076 0.000 0.356 7 F C 0.533 176.308 175.800 -0.042 0.000 1.178 7 F CA -1.005 56.953 58.000 -0.070 0.000 1.210 7 F CB -1.223 37.728 39.000 -0.081 0.000 1.504 7 F HN -0.731 7.900 8.300 0.241 -0.186 0.598 8 V N 5.660 125.552 119.914 -0.037 0.000 2.307 8 V HA -0.277 3.839 4.120 -0.005 0.000 0.245 8 V C 0.115 176.157 176.094 -0.087 0.000 1.045 8 V CA 2.448 64.721 62.300 -0.044 0.000 1.024 8 V CB 0.553 32.350 31.823 -0.043 0.000 0.651 8 V HN 0.314 8.466 8.190 -0.063 0.000 0.449 9 M N -3.073 116.412 119.600 -0.193 0.000 2.324 9 M HA 0.300 4.694 4.480 -0.144 0.000 0.288 9 M C -2.547 173.502 176.300 -0.418 0.000 1.097 9 M CA -0.769 54.407 55.300 -0.207 0.000 0.928 9 M CB 3.212 35.738 32.600 -0.124 0.000 1.648 9 M HN -0.349 7.792 8.290 -0.250 0.000 0.460 10 R N 4.537 124.815 120.500 -0.369 0.000 2.346 10 R HA 0.432 4.219 4.340 -0.923 0.000 0.311 10 R C -2.261 173.841 176.300 -0.330 0.000 0.983 10 R CA -2.767 53.041 56.100 -0.487 0.000 0.880 10 R CB 0.010 30.243 30.300 -0.111 0.000 1.100 10 R HN 0.405 8.554 8.270 -0.203 0.000 0.453 11 P HA -0.001 4.275 4.420 -0.328 -0.054 0.269 11 P C -1.779 175.100 177.300 -0.702 0.000 1.215 11 P CA -0.268 62.459 63.100 -0.623 0.000 0.780 11 P CB 1.090 32.196 31.700 -0.991 0.000 0.898 12 Q N 0.830 120.428 119.800 -0.338 0.000 2.572 12 Q HA 0.268 4.614 4.340 0.011 0.000 0.284 12 Q C -0.489 175.672 176.000 0.270 0.000 1.091 12 Q CA -2.032 53.760 55.803 -0.020 0.000 0.840 12 Q CB 3.145 31.902 28.738 0.032 0.000 1.433 12 Q HN 0.206 8.367 8.270 -0.182 0.000 0.471 13 D N -0.402 120.198 120.400 0.334 0.000 2.080 13 D HA 0.127 5.245 4.640 0.548 -0.150 0.267 13 D C 0.154 176.691 176.300 0.395 0.000 1.165 13 D CA 0.811 55.061 54.000 0.418 0.000 0.982 13 D CB 0.768 41.729 40.800 0.270 0.000 1.172 13 D HN 0.033 8.550 8.370 0.245 0.000 0.503 14 G N -4.645 104.322 108.800 0.279 0.000 2.308 14 G HA2 -0.069 3.967 3.960 0.127 0.000 0.288 14 G HA3 -0.069 3.971 3.960 0.133 0.000 0.288 14 G C -3.273 171.730 174.900 0.172 0.000 1.722 14 G CA -0.374 44.832 45.100 0.177 0.000 0.924 14 G HN -0.601 7.843 8.290 0.257 0.000 0.732 15 E N 3.962 124.258 120.200 0.160 0.000 2.129 15 E HA 0.443 5.043 4.350 0.168 -0.150 0.268 15 E C -0.723 176.028 176.600 0.251 0.000 0.900 15 E CA -1.402 55.139 56.400 0.235 0.000 0.755 15 E CB 1.825 31.753 29.700 0.380 0.000 1.117 15 E HN 0.203 8.642 8.360 0.132 0.000 0.410 16 V N 0.850 120.916 119.914 0.253 0.000 3.130 16 V HA 0.558 4.780 4.120 0.170 0.000 0.310 16 V C -1.919 174.327 176.094 0.255 0.000 1.158 16 V CA -3.386 59.034 62.300 0.199 0.000 1.029 16 V CB 4.168 36.045 31.823 0.090 0.000 1.057 16 V HN 0.557 8.860 8.190 0.189 0.000 0.436 17 T N 2.754 117.411 114.554 0.173 0.000 2.922 17 T HA 0.193 4.911 4.350 0.220 -0.236 0.285 17 T C -0.260 174.494 174.700 0.090 0.000 1.005 17 T CA -0.799 61.390 62.100 0.149 0.000 1.061 17 T CB 0.828 69.751 68.868 0.091 0.000 1.007 17 T HN 0.220 8.532 8.240 0.120 0.000 0.502 18 V N 5.661 125.616 119.914 0.069 0.000 2.403 18 V HA -0.179 4.128 4.120 0.027 -0.171 0.265 18 V C 0.210 176.312 176.094 0.012 0.000 1.034 18 V CA 0.227 62.543 62.300 0.026 0.000 1.036 18 V CB -1.287 30.535 31.823 -0.003 0.000 1.032 18 V HN -0.290 7.950 8.190 0.083 0.000 0.478 19 G N 7.900 116.706 108.800 0.009 0.000 2.370 19 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.174 19 G HA3 -0.197 3.765 3.960 0.003 0.000 0.174 19 G C -1.090 173.818 174.900 0.013 0.000 1.002 19 G CA -0.341 44.761 45.100 0.004 0.000 0.730 19 G HN -0.184 8.117 8.290 0.017 0.000 0.497 20 G N 0.917 109.731 108.800 0.023 0.000 3.329 20 G HA2 0.267 4.233 3.960 0.011 0.000 0.180 20 G HA3 0.267 4.238 3.960 0.019 0.000 0.180 20 G C -2.192 172.718 174.900 0.017 0.000 1.640 20 G CA -1.325 43.785 45.100 0.017 0.000 1.018 20 G HN 0.146 8.456 8.290 0.034 0.000 0.581 21 S N -2.160 113.541 115.700 0.001 0.000 2.656 21 S HA 0.064 4.621 4.470 0.010 -0.081 0.273 21 S C -1.908 172.647 174.600 -0.076 0.000 1.168 21 S CA -0.957 57.230 58.200 -0.023 0.000 0.817 21 S CB 3.011 66.185 63.200 -0.044 0.000 1.146 21 S HN -0.348 7.961 8.310 -0.002 0.000 0.475 22 I N -0.695 119.778 120.570 -0.161 0.000 2.827 22 I HA 0.375 4.352 4.170 -0.322 0.000 0.298 22 I C -2.618 173.162 176.117 -0.561 0.000 1.235 22 I CA -1.116 59.964 61.300 -0.367 0.000 1.021 22 I CB 4.546 42.302 38.000 -0.406 0.000 1.259 22 I HN 0.823 8.854 8.210 -0.129 0.101 0.427 23 T N 8.687 122.783 114.554 -0.763 0.000 2.928 23 T HA 0.589 4.738 4.350 -0.638 -0.181 0.296 23 T C -0.943 173.270 174.700 -0.811 0.000 1.000 23 T CA -0.722 60.961 62.100 -0.695 0.000 0.989 23 T CB 2.325 70.917 68.868 -0.460 0.000 1.005 23 T HN 0.112 7.882 8.240 -0.785 0.000 0.442 24 F N 3.596 123.410 119.950 -0.227 0.000 2.577 24 F HA 0.259 4.665 4.527 -0.202 0.000 0.318 24 F C -2.107 173.600 175.800 -0.156 0.000 1.065 24 F CA -1.422 56.461 58.000 -0.195 0.000 0.929 24 F CB 3.771 42.690 39.000 -0.135 0.000 1.237 24 F HN -0.090 7.976 8.300 -0.390 0.000 0.468 25 S N 0.852 116.604 115.700 0.086 0.000 2.619 25 S HA 0.584 5.290 4.470 0.132 -0.157 0.280 25 S C -1.520 173.140 174.600 0.101 0.000 1.150 25 S CA -0.730 57.521 58.200 0.086 0.000 0.978 25 S CB 2.371 65.576 63.200 0.009 0.000 1.041 25 S HN 0.109 8.451 8.310 0.053 0.000 0.485 26 A N 3.974 126.955 122.820 0.268 0.000 2.319 26 A HA 0.495 4.872 4.320 -0.108 -0.121 0.310 26 A C -2.153 175.526 177.584 0.159 0.000 1.152 26 A CA -1.484 50.649 52.037 0.161 0.000 0.783 26 A CB 2.800 22.004 19.000 0.340 0.000 1.184 26 A HN 1.098 9.368 8.150 0.377 0.106 0.474 27 R N 4.184 124.652 120.500 -0.053 0.000 2.265 27 R HA 0.386 4.929 4.340 0.109 -0.137 0.328 27 R C -1.353 174.919 176.300 -0.047 0.000 0.969 27 R CA -1.353 54.747 56.100 0.000 0.000 0.832 27 R CB 1.675 31.951 30.300 -0.040 0.000 1.139 27 R HN 0.751 8.782 8.270 -0.225 0.104 0.457 28 V N 5.228 125.187 119.914 0.076 0.000 2.540 28 V HA 0.647 5.018 4.120 -0.006 -0.255 0.302 28 V C -0.902 175.138 176.094 -0.090 0.000 1.035 28 V CA -2.190 60.131 62.300 0.035 0.000 0.873 28 V CB 3.422 35.341 31.823 0.160 0.000 0.992 28 V HN 0.595 8.773 8.190 0.171 0.115 0.428 29 A N 7.497 130.257 122.820 -0.101 0.000 2.496 29 A HA 0.239 4.836 4.320 -0.113 -0.345 0.278 29 A C 1.133 178.530 177.584 -0.312 0.000 1.137 29 A CA 0.023 51.974 52.037 -0.143 0.000 0.805 29 A CB -0.262 18.700 19.000 -0.064 0.000 1.077 29 A HN -0.072 7.941 8.150 -0.041 0.112 0.513 30 G N 3.784 112.328 108.800 -0.426 0.000 3.474 30 G HA2 0.010 3.443 3.960 -0.877 0.000 0.269 30 G HA3 0.010 3.687 3.960 -0.471 0.000 0.269 30 G C -1.279 173.568 174.900 -0.088 0.000 1.339 30 G CA -0.882 43.898 45.100 -0.534 0.000 1.258 30 G HN 0.199 8.237 8.290 -0.276 0.087 0.560 31 A N -0.766 122.005 122.820 -0.082 0.000 2.377 31 A HA -0.194 4.128 4.320 0.002 0.000 0.274 31 A C -0.582 177.016 177.584 0.024 0.000 1.178 31 A CA 0.517 52.546 52.037 -0.012 0.000 0.836 31 A CB 0.328 19.317 19.000 -0.018 0.000 1.111 31 A HN -0.454 7.469 8.150 -0.132 0.148 0.517 32 S N -1.090 114.627 115.700 0.028 0.000 2.499 32 S HA -0.019 4.483 4.470 0.053 0.000 0.275 32 S C -0.475 174.143 174.600 0.031 0.000 1.257 32 S CA 0.511 58.734 58.200 0.038 0.000 1.050 32 S CB -0.203 63.017 63.200 0.033 0.000 0.937 32 S HN 0.065 8.388 8.310 0.021 0.000 0.490 33 L N 1.978 123.224 121.223 0.039 0.000 2.801 33 L HA 0.350 4.708 4.340 0.029 0.000 0.264 33 L C -0.709 176.185 176.870 0.039 0.000 1.086 33 L CA -0.802 54.059 54.840 0.035 0.000 0.920 33 L CB 0.610 42.689 42.059 0.033 0.000 1.529 33 L HN -0.228 8.031 8.230 0.048 0.000 0.399 34 L N -0.075 121.170 121.223 0.036 0.000 1.989 34 L HA -0.174 4.185 4.340 0.032 0.000 0.211 34 L C -0.485 176.410 176.870 0.043 0.000 1.071 34 L CA 2.714 57.575 54.840 0.036 0.000 0.749 34 L CB -0.171 41.907 42.059 0.032 0.000 0.890 34 L HN 0.144 8.394 8.230 0.034 0.000 0.431 35 K N -7.808 112.622 120.400 0.051 0.000 2.546 35 K HA 0.342 4.700 4.320 0.064 0.000 0.264 35 K C -2.977 173.675 176.600 0.087 0.000 0.937 35 K CA -3.534 52.791 56.287 0.064 0.000 0.833 35 K CB -0.762 31.771 32.500 0.056 0.000 1.378 35 K HN -0.671 7.608 8.250 0.050 0.000 0.432 36 P HA -0.074 4.460 4.420 0.190 0.000 0.264 36 P C -1.533 175.881 177.300 0.189 0.000 1.173 36 P CA -0.687 62.540 63.100 0.210 0.000 0.761 36 P CB -0.413 31.469 31.700 0.304 0.000 0.794 37 P HA -0.219 4.233 4.420 0.054 0.000 0.261 37 P C -0.713 176.689 177.300 0.170 0.000 1.173 37 P CA 0.075 63.232 63.100 0.095 0.000 0.760 37 P CB 0.247 31.951 31.700 0.006 0.000 0.783 38 V N 5.110 125.077 119.914 0.089 0.000 2.318 38 V HA 0.110 4.301 4.120 0.118 0.000 0.271 38 V C -1.081 175.000 176.094 -0.023 0.000 1.030 38 V CA -0.640 61.700 62.300 0.067 0.000 0.844 38 V CB 0.223 32.077 31.823 0.052 0.000 1.015 38 V HN -0.312 7.911 8.190 0.054 0.000 0.460 39 V N 7.967 127.834 119.914 -0.077 0.000 2.328 39 V HA 0.217 4.323 4.120 -0.256 -0.139 0.278 39 V C -0.476 175.443 176.094 -0.291 0.000 1.021 39 V CA -2.166 59.967 62.300 -0.278 0.000 0.838 39 V CB 0.091 31.612 31.823 -0.505 0.000 0.999 39 V HN 0.293 8.481 8.190 -0.003 0.000 0.447 40 K N 6.674 126.938 120.400 -0.228 0.000 2.213 40 K HA 0.396 4.713 4.320 -0.005 0.000 0.270 40 K C -1.443 175.062 176.600 -0.157 0.000 1.002 40 K CA -1.498 54.731 56.287 -0.098 0.000 0.868 40 K CB 0.739 33.234 32.500 -0.008 0.000 1.093 40 K HN -0.092 8.023 8.250 -0.224 0.000 0.454 41 W N 2.525 123.791 121.300 -0.056 0.000 2.283 41 W HA 0.176 4.979 4.660 0.032 -0.124 0.341 41 W C -0.077 176.470 176.519 0.046 0.000 1.206 41 W CA -0.200 57.144 57.345 -0.001 0.000 1.294 41 W CB 1.820 31.271 29.460 -0.016 0.000 1.154 41 W HN 0.273 8.636 8.180 0.305 0.000 0.613 42 F N 1.887 121.929 119.950 0.154 0.000 2.556 42 F HA 0.254 4.753 4.527 -0.046 0.000 0.314 42 F C -1.849 173.865 175.800 -0.144 0.000 1.106 42 F CA -1.239 56.737 58.000 -0.041 0.000 0.911 42 F CB 4.633 43.563 39.000 -0.117 0.000 1.190 42 F HN 0.329 8.894 8.300 0.442 0.000 0.448 43 K N 5.995 125.987 120.400 -0.681 0.000 2.177 43 K HA 0.272 4.157 4.320 -0.726 0.000 0.238 43 K C 0.258 176.107 176.600 -1.252 0.000 1.015 43 K CA -1.785 53.938 56.287 -0.941 0.000 0.922 43 K CB 2.359 34.359 32.500 -0.834 0.000 1.127 43 K HN 0.489 7.904 8.250 -1.202 0.114 0.469 44 G N -0.448 107.168 108.800 -1.974 0.000 3.538 44 G HA2 -0.295 3.087 3.960 -0.949 0.000 0.975 44 G HA3 -0.295 3.203 3.960 -1.063 -0.176 0.975 44 G C 0.714 175.240 174.900 -0.624 0.000 1.261 44 G CA 0.806 45.210 45.100 -1.160 0.000 1.423 44 G HN 0.243 6.428 8.290 -3.509 0.000 0.845 45 K N 0.522 120.749 120.400 -0.288 0.000 2.521 45 K HA -0.258 4.106 4.320 0.073 0.000 0.198 45 K C -0.051 176.712 176.600 0.271 0.000 1.046 45 K CA 2.614 58.946 56.287 0.074 0.000 0.931 45 K CB 0.121 32.805 32.500 0.307 0.000 0.764 45 K HN 0.070 8.095 8.250 -0.225 0.090 0.487 46 W N -8.748 112.537 121.300 -0.025 0.000 0.903 46 W HA 0.146 4.939 4.660 0.222 0.000 0.154 46 W C -1.232 175.124 176.519 -0.272 0.000 0.665 46 W CA -1.643 55.713 57.345 0.020 0.000 0.570 46 W CB 0.475 29.938 29.460 0.006 0.000 0.751 46 W HN -0.603 7.008 8.180 -0.784 0.099 0.413 47 V N -0.387 118.879 119.914 -1.080 0.000 2.997 47 V HA 0.156 3.818 4.120 -0.764 0.000 0.311 47 V C -0.695 174.633 176.094 -1.277 0.000 1.066 47 V CA -1.430 60.160 62.300 -1.183 0.000 1.039 47 V CB 1.023 31.945 31.823 -1.503 0.000 1.081 47 V HN -0.735 6.755 8.190 -1.167 0.000 0.467 48 D N 0.045 119.979 120.400 -0.776 0.000 2.272 48 D HA 0.123 4.358 4.640 -0.675 0.000 0.247 48 D C -1.208 174.864 176.300 -0.380 0.000 0.990 48 D CA -1.777 51.899 54.000 -0.541 0.000 0.931 48 D CB 2.174 42.816 40.800 -0.264 0.000 1.195 48 D HN -0.103 7.917 8.370 -0.582 0.000 0.477 49 L N -1.384 119.705 121.223 -0.223 0.000 2.357 49 L HA 0.086 4.301 4.340 -0.208 0.000 0.211 49 L C 1.748 178.564 176.870 -0.091 0.000 1.075 49 L CA 1.945 56.690 54.840 -0.159 0.000 0.830 49 L CB 0.492 42.475 42.059 -0.127 0.000 0.996 49 L HN 0.418 8.552 8.230 -0.160 0.000 0.467 50 S N -1.282 114.393 115.700 -0.041 0.000 2.440 50 S HA -0.315 4.166 4.470 0.018 0.000 0.238 50 S C 1.163 175.759 174.600 -0.007 0.000 1.010 50 S CA 3.060 61.261 58.200 0.002 0.000 0.972 50 S CB -0.348 62.869 63.200 0.029 0.000 0.774 50 S HN 0.167 8.449 8.310 -0.048 0.000 0.501 51 S N -0.696 114.988 115.700 -0.026 0.000 2.468 51 S HA -0.025 4.447 4.470 0.004 0.000 0.226 51 S C 0.904 175.498 174.600 -0.010 0.000 1.051 51 S CA 1.907 60.103 58.200 -0.008 0.000 0.943 51 S CB 0.673 63.875 63.200 0.003 0.000 0.810 51 S HN -0.553 7.815 8.310 -0.054 -0.090 0.509 52 K N -1.170 119.206 120.400 -0.041 0.000 2.211 52 K HA 0.020 4.356 4.320 0.027 0.000 0.201 52 K C 0.774 177.313 176.600 -0.102 0.000 1.052 52 K CA -0.742 55.525 56.287 -0.034 0.000 0.973 52 K CB 0.032 32.506 32.500 -0.042 0.000 0.766 52 K HN -0.321 7.774 8.250 -0.071 0.113 0.466 53 V N 1.349 121.192 119.914 -0.118 0.000 2.797 53 V HA -0.364 3.851 4.120 -0.176 -0.200 0.264 53 V C 0.426 176.479 176.094 -0.068 0.000 0.949 53 V CA 1.937 64.169 62.300 -0.113 0.000 1.166 53 V CB -2.873 28.912 31.823 -0.064 0.000 0.901 53 V HN -0.016 7.997 8.190 -0.110 0.111 0.464 54 G N 5.699 114.441 108.800 -0.098 0.000 3.364 54 G HA2 0.310 4.264 3.960 -0.011 0.000 0.137 54 G HA3 0.310 4.261 3.960 -0.016 0.000 0.137 54 G C -1.701 173.177 174.900 -0.037 0.000 1.298 54 G CA 0.695 45.772 45.100 -0.038 0.000 1.341 54 G HN 0.366 8.446 8.290 -0.186 0.098 0.718 55 Q N 0.277 120.071 119.800 -0.011 0.000 2.226 55 Q HA 0.005 4.358 4.340 0.021 0.000 0.199 55 Q C 1.348 177.381 176.000 0.055 0.000 0.945 55 Q CA 1.961 57.785 55.803 0.035 0.000 0.861 55 Q CB 1.152 29.938 28.738 0.080 0.000 0.953 55 Q HN 0.368 8.641 8.270 0.005 0.000 0.490 56 H N -6.191 112.905 119.070 0.044 0.000 2.476 56 H HA 0.066 4.649 4.556 0.046 0.000 0.292 56 H C -0.752 174.610 175.328 0.056 0.000 1.019 56 H CA 0.199 56.283 56.048 0.060 0.000 1.330 56 H CB 1.096 30.918 29.762 0.100 0.000 1.451 56 H HN -0.132 8.178 8.280 0.049 0.000 0.535 57 L N 1.456 122.280 121.223 -0.665 0.000 2.318 57 L HA 0.736 5.167 4.340 -0.196 -0.209 0.277 57 L C -2.282 174.421 176.870 -0.278 0.000 1.008 57 L CA -1.799 52.791 54.840 -0.417 0.000 0.846 57 L CB 0.170 41.907 42.059 -0.537 0.000 1.220 57 L HN -0.192 7.429 8.230 -1.014 0.000 0.423 58 Q N 7.296 126.975 119.800 -0.201 0.000 2.340 58 Q HA 0.288 4.555 4.340 -0.122 0.000 0.259 58 Q C -1.910 173.954 176.000 -0.227 0.000 0.964 58 Q CA -1.298 54.377 55.803 -0.213 0.000 0.900 58 Q CB 1.508 30.002 28.738 -0.407 0.000 1.228 58 Q HN 1.096 9.161 8.270 -0.164 0.107 0.449 59 L N 6.810 127.953 121.223 -0.133 0.000 2.314 59 L HA 0.485 4.905 4.340 -0.228 -0.217 0.275 59 L C -0.712 176.223 176.870 0.109 0.000 1.068 59 L CA -1.157 53.596 54.840 -0.146 0.000 0.894 59 L CB 0.248 42.139 42.059 -0.279 0.000 1.275 59 L HN 0.575 8.751 8.230 -0.091 0.000 0.432 60 H N 5.396 124.477 119.070 0.017 0.000 2.508 60 H HA 0.259 4.814 4.556 -0.002 0.000 0.358 60 H C -1.384 173.970 175.328 0.042 0.000 1.212 60 H CA -1.003 55.056 56.048 0.018 0.000 1.356 60 H CB 2.331 32.079 29.762 -0.023 0.000 1.525 60 H HN 0.744 8.960 8.280 0.065 0.103 0.578 61 D N -0.901 119.512 120.400 0.022 0.000 2.620 61 D HA 0.184 4.581 4.640 -0.599 -0.117 0.252 61 D C -1.700 174.460 176.300 -0.235 0.000 1.207 61 D CA -1.418 52.386 54.000 -0.328 0.000 0.884 61 D CB 1.111 41.667 40.800 -0.408 0.000 1.262 61 D HN 0.018 8.387 8.370 -0.001 0.000 0.552 62 S N 1.458 117.031 115.700 -0.212 0.000 2.578 62 S HA 0.134 4.561 4.470 -0.072 0.000 0.283 62 S C -2.171 172.402 174.600 -0.045 0.000 1.195 62 S CA -0.522 57.624 58.200 -0.089 0.000 1.050 62 S CB 1.254 64.440 63.200 -0.022 0.000 1.012 62 S HN 0.694 8.709 8.310 -0.270 0.133 0.511 63 Y N 4.061 124.270 120.300 -0.151 0.000 2.445 63 Y HA 0.295 4.918 4.550 -0.072 -0.116 0.332 63 Y C -1.929 173.954 175.900 -0.028 0.000 1.037 63 Y CA -0.956 57.060 58.100 -0.139 0.000 1.296 63 Y CB 1.994 40.273 38.460 -0.301 0.000 1.099 63 Y HN 0.195 8.491 8.280 0.027 0.000 0.496 64 D N 9.882 130.189 120.400 -0.154 0.000 2.441 64 D HA 0.338 4.776 4.640 -0.337 0.000 0.231 64 D C -0.399 175.764 176.300 -0.228 0.000 1.073 64 D CA -0.436 53.423 54.000 -0.234 0.000 0.850 64 D CB 1.344 42.097 40.800 -0.079 0.000 1.062 64 D HN 0.663 9.087 8.370 0.090 0.000 0.524 65 R N 5.491 125.737 120.500 -0.423 0.000 2.062 65 R HA -0.274 4.041 4.340 -0.041 0.000 0.229 65 R C 1.388 177.641 176.300 -0.080 0.000 1.128 65 R CA 2.787 58.767 56.100 -0.199 0.000 0.960 65 R CB -0.244 29.921 30.300 -0.225 0.000 0.855 65 R HN 0.382 8.285 8.270 -0.611 0.000 0.432 66 A N -2.170 120.590 122.820 -0.100 0.000 1.972 66 A HA -0.157 4.140 4.320 -0.039 0.000 0.219 66 A C 0.896 178.457 177.584 -0.039 0.000 1.169 66 A CA 2.150 54.153 52.037 -0.056 0.000 0.635 66 A CB -0.985 17.980 19.000 -0.059 0.000 0.810 66 A HN 0.263 8.322 8.150 -0.151 0.000 0.446 67 S N -2.849 112.825 115.700 -0.043 0.000 2.501 67 S HA -0.064 4.393 4.470 -0.021 0.000 0.220 67 S C -0.055 174.539 174.600 -0.011 0.000 0.997 67 S CA -0.120 58.066 58.200 -0.024 0.000 0.919 67 S CB 0.473 63.660 63.200 -0.022 0.000 0.778 67 S HN -0.375 7.778 8.310 -0.066 0.117 0.523 68 K N -0.560 119.839 120.400 -0.002 0.000 3.125 68 K HA -0.342 4.053 4.320 0.043 -0.049 0.268 68 K C -1.863 174.733 176.600 -0.007 0.000 1.078 68 K CA 0.926 57.218 56.287 0.008 0.000 0.775 68 K CB -1.288 31.207 32.500 -0.009 0.000 1.253 68 K HN -0.384 7.667 8.250 -0.016 0.190 0.486 69 V N -0.863 119.085 119.914 0.057 0.000 2.525 69 V HA 0.451 4.786 4.120 0.003 -0.213 0.299 69 V C -1.465 174.804 176.094 0.292 0.000 1.034 69 V CA -1.633 60.714 62.300 0.079 0.000 0.863 69 V CB 3.355 35.206 31.823 0.046 0.000 0.999 69 V HN 0.388 8.514 8.190 0.075 0.108 0.423 70 Y N 6.141 126.483 120.300 0.071 0.000 2.454 70 Y HA 0.532 5.315 4.550 -0.034 -0.254 0.345 70 Y C -0.739 175.116 175.900 -0.074 0.000 0.970 70 Y CA -3.414 54.669 58.100 -0.029 0.000 1.204 70 Y CB -0.552 37.889 38.460 -0.031 0.000 1.122 70 Y HN 1.254 9.471 8.280 0.094 0.119 0.514 71 L N 5.712 126.959 121.223 0.041 0.000 2.259 71 L HA 0.582 5.259 4.340 0.180 -0.230 0.288 71 L C -1.713 175.167 176.870 0.017 0.000 1.051 71 L CA -1.648 53.238 54.840 0.078 0.000 0.824 71 L CB 0.667 42.765 42.059 0.066 0.000 1.206 71 L HN 0.046 8.186 8.230 0.024 0.105 0.429 72 F N 8.325 128.443 119.950 0.279 0.000 2.413 72 F HA 0.433 5.290 4.527 0.243 -0.184 0.359 72 F C -0.284 175.632 175.800 0.193 0.000 1.122 72 F CA -0.938 57.246 58.000 0.307 0.000 1.160 72 F CB 0.264 39.630 39.000 0.610 0.000 1.146 72 F HN 0.980 9.641 8.300 0.601 0.000 0.514 73 E N 4.222 124.568 120.200 0.244 0.000 2.197 73 E HA 0.298 4.818 4.350 0.110 -0.104 0.281 73 E C -1.073 175.535 176.600 0.013 0.000 0.995 73 E CA -0.939 55.547 56.400 0.143 0.000 0.808 73 E CB 1.933 31.780 29.700 0.245 0.000 1.093 73 E HN 0.258 8.648 8.360 0.250 0.119 0.394 74 L N 3.153 124.329 121.223 -0.078 0.000 2.276 74 L HA 0.454 4.861 4.340 -0.189 -0.181 0.286 74 L C -0.619 176.141 176.870 -0.185 0.000 1.024 74 L CA -1.440 53.312 54.840 -0.146 0.000 0.826 74 L CB -0.508 41.522 42.059 -0.047 0.000 1.211 74 L HN 0.890 8.986 8.230 -0.059 0.099 0.422 75 H N 5.568 124.473 119.070 -0.275 0.000 2.700 75 H HA 0.339 4.764 4.556 -0.218 0.000 0.269 75 H C -1.417 173.802 175.328 -0.182 0.000 1.222 75 H CA -0.841 55.063 56.048 -0.240 0.000 1.254 75 H CB 0.559 30.154 29.762 -0.279 0.000 1.413 75 H HN 1.210 9.333 8.280 -0.063 0.119 0.507 76 I N 7.503 128.022 120.570 -0.084 0.000 2.437 76 I HA 0.746 5.127 4.170 0.037 -0.190 0.279 76 I C -0.715 175.434 176.117 0.054 0.000 1.028 76 I CA -1.270 60.039 61.300 0.015 0.000 1.142 76 I CB 0.835 38.875 38.000 0.066 0.000 1.266 76 I HN 0.222 8.313 8.210 -0.199 0.000 0.461 77 T N 4.435 119.063 114.554 0.123 0.000 2.936 77 T HA 0.313 4.693 4.350 0.050 0.000 0.282 77 T C -0.507 174.300 174.700 0.178 0.000 1.003 77 T CA -1.426 60.738 62.100 0.107 0.000 1.005 77 T CB 1.720 70.633 68.868 0.075 0.000 1.097 77 T HN 0.879 9.105 8.240 0.146 0.101 0.532 78 D N -1.928 118.531 120.400 0.099 0.000 3.082 78 D HA -0.548 4.171 4.640 0.030 -0.061 0.234 78 D C -1.432 174.903 176.300 0.059 0.000 1.159 78 D CA 1.526 55.557 54.000 0.052 0.000 0.875 78 D CB -1.401 39.406 40.800 0.011 0.000 0.946 78 D HN 0.409 8.716 8.370 0.067 0.103 0.411 79 A N 0.344 123.237 122.820 0.121 0.000 2.438 79 A HA -0.069 4.557 4.320 0.509 0.000 0.280 79 A C -1.032 176.523 177.584 -0.048 0.000 1.160 79 A CA -0.008 52.159 52.037 0.218 0.000 0.821 79 A CB 0.398 19.562 19.000 0.274 0.000 1.101 79 A HN 0.123 8.336 8.150 0.106 0.000 0.515 80 Q N 5.511 125.014 119.800 -0.495 0.000 2.386 80 Q HA -0.079 4.061 4.340 -0.334 0.000 0.282 80 Q C -0.534 175.391 176.000 -0.126 0.000 1.050 80 Q CA -0.996 54.507 55.803 -0.500 0.000 0.918 80 Q CB 0.110 28.213 28.738 -1.060 0.000 1.266 80 Q HN 0.059 7.705 8.270 -1.039 0.000 0.423 81 P HA -0.127 4.318 4.420 0.043 0.000 0.228 81 P C -1.044 176.309 177.300 0.088 0.000 1.151 81 P CA 1.711 64.827 63.100 0.027 0.000 0.770 81 P CB 0.164 31.870 31.700 0.010 0.000 0.786 82 A N -5.908 116.986 122.820 0.123 0.000 2.460 82 A HA 0.099 4.546 4.320 0.211 0.000 0.258 82 A C -0.251 177.655 177.584 0.537 0.000 1.300 82 A CA 0.277 52.470 52.037 0.261 0.000 0.913 82 A CB -0.823 18.306 19.000 0.215 0.000 1.031 82 A HN -0.186 7.927 8.150 0.037 0.060 0.512 83 F N -0.894 119.157 119.950 0.168 0.000 2.746 83 F HA 0.214 4.778 4.527 0.061 0.000 0.297 83 F C -0.730 175.102 175.800 0.054 0.000 1.113 83 F CA -1.690 56.364 58.000 0.090 0.000 1.367 83 F CB 0.561 39.605 39.000 0.075 0.000 1.111 83 F HN 0.064 8.401 8.300 0.354 0.174 0.590 84 T N 3.876 118.590 114.554 0.266 0.000 2.380 84 T HA -0.373 4.398 4.350 0.175 -0.316 0.190 84 T C 1.534 176.304 174.700 0.116 0.000 1.176 84 T CA 2.101 64.304 62.100 0.172 0.000 3.478 84 T CB -1.177 67.769 68.868 0.131 0.000 0.761 84 T HN -0.585 7.779 8.240 0.276 0.041 0.276 85 G N 4.307 113.219 108.800 0.188 0.000 2.254 85 G HA2 -0.174 3.670 3.960 -0.300 0.000 0.253 85 G HA3 -0.174 4.209 3.960 0.639 -0.040 0.253 85 G C -1.309 173.615 174.900 0.040 0.000 1.246 85 G CA 0.211 45.392 45.100 0.135 0.000 0.946 85 G HN 0.264 8.629 8.290 0.288 0.098 0.474 86 G N 3.873 112.576 108.800 -0.161 0.000 4.373 86 G HA2 0.253 4.162 3.960 -0.085 0.000 0.337 86 G HA3 0.253 4.170 3.960 -0.071 0.000 0.337 86 G C -1.407 173.340 174.900 -0.255 0.000 1.442 86 G CA -1.069 43.952 45.100 -0.132 0.000 1.150 86 G HN -0.275 7.780 8.290 -0.284 0.064 0.517 87 Y N 1.957 121.956 120.300 -0.502 0.000 2.480 87 Y HA -0.137 4.251 4.550 -0.312 -0.025 0.341 87 Y C -0.597 174.758 175.900 -0.908 0.000 1.031 87 Y CA 0.206 57.869 58.100 -0.729 0.000 1.295 87 Y CB 0.168 37.877 38.460 -1.252 0.000 1.162 87 Y HN -0.340 7.824 8.280 -0.120 0.045 0.523 88 R N 4.508 124.892 120.500 -0.193 0.000 2.387 88 R HA 0.601 4.999 4.340 -0.232 -0.197 0.314 88 R C -1.192 175.078 176.300 -0.051 0.000 0.958 88 R CA -1.501 54.508 56.100 -0.152 0.000 0.846 88 R CB 2.681 32.885 30.300 -0.161 0.000 1.147 88 R HN 0.335 8.533 8.270 0.092 0.127 0.447 89 C N 5.239 124.510 119.300 -0.048 0.000 2.281 89 C HA 0.305 4.589 4.460 -0.534 -0.144 0.323 89 C C -1.637 173.198 174.990 -0.257 0.000 1.270 89 C CA -1.376 57.436 59.018 -0.344 0.000 1.559 89 C CB 2.052 29.423 27.740 -0.615 0.000 2.239 89 C HN 0.483 8.775 8.230 0.103 0.000 0.488 90 E N 8.932 128.923 120.200 -0.348 0.000 2.325 90 E HA 0.451 4.638 4.350 -0.530 -0.155 0.248 90 E C -1.769 174.571 176.600 -0.435 0.000 0.912 90 E CA -1.114 55.038 56.400 -0.413 0.000 0.782 90 E CB 2.650 32.184 29.700 -0.276 0.000 1.264 90 E HN 0.599 8.724 8.360 -0.392 0.000 0.417 91 V N 6.543 126.167 119.914 -0.483 0.000 2.567 91 V HA 0.523 4.678 4.120 -0.258 -0.190 0.289 91 V C -2.240 173.606 176.094 -0.414 0.000 1.049 91 V CA -1.970 60.129 62.300 -0.335 0.000 0.969 91 V CB 2.802 34.530 31.823 -0.159 0.000 0.995 91 V HN 0.081 7.945 8.190 -0.542 0.000 0.471 92 S N 8.319 123.919 115.700 -0.166 0.000 2.774 92 S HA 0.584 5.187 4.470 0.015 -0.125 0.297 92 S C -1.122 173.498 174.600 0.032 0.000 1.143 92 S CA -1.196 57.001 58.200 -0.005 0.000 1.090 92 S CB 1.252 64.529 63.200 0.128 0.000 1.019 92 S HN 1.053 9.179 8.310 -0.107 0.120 0.482 93 T N 9.559 124.137 114.554 0.040 0.000 2.906 93 T HA 0.513 4.890 4.350 0.046 0.000 0.295 93 T C 0.289 175.019 174.700 0.049 0.000 1.061 93 T CA -1.396 60.728 62.100 0.040 0.000 1.000 93 T CB 3.389 72.268 68.868 0.017 0.000 1.103 93 T HN 0.195 8.463 8.240 0.047 0.000 0.486 94 K N 3.877 124.303 120.400 0.043 0.000 2.946 94 K HA -0.553 3.789 4.320 0.036 0.000 0.256 94 K C -0.083 176.541 176.600 0.040 0.000 0.721 94 K CA 2.782 59.091 56.287 0.038 0.000 1.156 94 K CB -1.153 31.365 32.500 0.030 0.000 1.047 94 K HN 0.846 9.122 8.250 0.043 0.000 0.650 95 D N -3.635 116.790 120.400 0.043 0.000 2.497 95 D HA 0.017 4.683 4.640 0.043 0.000 0.256 95 D C -1.910 174.428 176.300 0.063 0.000 1.273 95 D CA -0.418 53.608 54.000 0.044 0.000 0.812 95 D CB 1.396 42.211 40.800 0.026 0.000 1.190 95 D HN -0.265 8.115 8.370 0.040 0.014 0.524 96 K N -0.136 120.303 120.400 0.065 0.000 2.172 96 K HA 0.230 4.593 4.320 0.070 0.000 0.276 96 K C -2.319 174.352 176.600 0.119 0.000 1.013 96 K CA -0.743 55.585 56.287 0.068 0.000 0.913 96 K CB 1.145 33.661 32.500 0.028 0.000 1.055 96 K HN -0.076 8.109 8.250 0.055 0.098 0.461 97 F N 4.639 124.550 119.950 -0.065 0.000 2.547 97 F HA 0.537 5.166 4.527 -0.097 -0.160 0.316 97 F C -1.261 174.441 175.800 -0.164 0.000 1.121 97 F CA -0.761 57.177 58.000 -0.103 0.000 0.911 97 F CB 3.664 42.607 39.000 -0.096 0.000 1.179 97 F HN 0.363 8.756 8.300 0.155 0.000 0.443 98 D N 7.072 127.072 120.400 -0.667 0.000 2.753 98 D HA 0.402 4.737 4.640 -0.509 0.000 0.224 98 D C -2.527 173.055 176.300 -1.197 0.000 1.213 98 D CA -0.284 53.257 54.000 -0.766 0.000 0.833 98 D CB 4.429 44.836 40.800 -0.655 0.000 1.607 98 D HN 0.118 7.855 8.370 -1.056 0.000 0.463 99 C N -1.353 117.202 119.300 -1.242 0.000 3.170 99 C HA 1.126 5.305 4.460 -0.837 -0.221 0.319 99 C C -1.600 173.045 174.990 -0.576 0.000 1.260 99 C CA -3.151 55.352 59.018 -0.858 0.000 1.374 99 C CB 4.249 31.746 27.740 -0.405 0.000 1.739 99 C HN 0.207 7.775 8.230 -1.105 0.000 0.479 100 S N 0.166 115.838 115.700 -0.047 0.000 2.568 100 S HA 0.328 4.920 4.470 0.204 0.000 0.293 100 S C -1.726 173.026 174.600 0.253 0.000 1.089 100 S CA -1.056 57.318 58.200 0.291 0.000 0.945 100 S CB 2.628 66.196 63.200 0.614 0.000 1.077 100 S HN 0.911 9.093 8.310 -0.026 0.113 0.485 101 N N 0.557 119.421 118.700 0.274 0.000 2.540 101 N HA 0.413 5.138 4.740 -0.026 0.000 0.275 101 N C -1.366 174.292 175.510 0.246 0.000 1.053 101 N CA -0.830 52.296 53.050 0.126 0.000 0.876 101 N CB 2.324 40.833 38.487 0.037 0.000 1.284 101 N HN 0.081 8.638 8.380 0.295 0.000 0.518 102 F N -0.198 119.772 119.950 0.035 0.000 2.573 102 F HA 0.590 5.356 4.527 0.062 -0.201 0.316 102 F C -2.509 173.338 175.800 0.077 0.000 1.148 102 F CA -2.232 55.789 58.000 0.035 0.000 0.940 102 F CB 1.594 40.581 39.000 -0.021 0.000 1.214 102 F HN 0.228 8.232 8.300 -0.492 0.000 0.448 103 N N 0.651 119.478 118.700 0.212 0.000 2.472 103 N HA 0.473 5.436 4.740 0.168 -0.122 0.289 103 N C -1.641 174.069 175.510 0.332 0.000 1.156 103 N CA -1.663 51.511 53.050 0.206 0.000 0.940 103 N CB 2.472 41.046 38.487 0.145 0.000 1.200 103 N HN 0.747 9.753 8.380 0.252 -0.475 0.511 104 L N 0.443 121.886 121.223 0.366 0.000 2.345 104 L HA 0.808 5.630 4.340 0.335 -0.281 0.274 104 L C -0.582 176.412 176.870 0.206 0.000 0.999 104 L CA -1.072 53.989 54.840 0.368 0.000 0.849 104 L CB 2.319 44.715 42.059 0.561 0.000 1.220 104 L HN 0.230 8.577 8.230 0.325 0.078 0.422 105 T N 9.331 123.946 114.554 0.103 0.000 2.875 105 T HA 0.148 4.481 4.350 -0.028 0.000 0.307 105 T C -1.434 173.133 174.700 -0.222 0.000 1.013 105 T CA 0.034 62.090 62.100 -0.073 0.000 0.970 105 T CB -0.236 68.544 68.868 -0.148 0.000 0.986 105 T HN 0.904 9.121 8.240 0.132 0.102 0.536 106 V N 7.613 127.474 119.914 -0.088 0.000 2.427 106 V HA 0.235 4.636 4.120 0.009 -0.275 0.268 106 V C -0.727 175.288 176.094 -0.132 0.000 1.046 106 V CA -1.125 61.152 62.300 -0.038 0.000 0.970 106 V CB 0.762 32.639 31.823 0.089 0.000 1.001 106 V HN -0.008 8.182 8.190 -0.000 0.000 0.476 107 H N 10.486 129.598 119.070 0.070 0.000 2.911 107 H HA 0.176 4.764 4.556 0.054 0.000 0.273 107 H C -0.032 175.319 175.328 0.038 0.000 1.157 107 H CA -0.483 55.596 56.048 0.051 0.000 1.402 107 H CB -0.983 28.805 29.762 0.042 0.000 1.463 107 H HN 1.111 9.319 8.280 0.090 0.126 0.475 108 E N 8.324 128.589 120.200 0.107 0.000 2.007 108 E HA -0.406 3.977 4.350 0.055 0.000 0.194 108 E C 0.113 176.757 176.600 0.073 0.000 0.999 108 E CA 3.399 59.840 56.400 0.070 0.000 0.811 108 E CB 0.211 29.938 29.700 0.045 0.000 0.762 108 E HN 0.010 8.417 8.360 0.078 0.000 0.450 109 A N -2.612 120.255 122.820 0.079 0.000 1.995 109 A HA 0.074 4.424 4.320 0.049 0.000 0.200 109 A C -0.687 176.940 177.584 0.072 0.000 1.566 109 A CA 0.620 52.694 52.037 0.061 0.000 0.895 109 A CB 0.406 19.431 19.000 0.043 0.000 1.046 109 A HN 0.230 8.432 8.150 0.086 0.000 0.523 110 M N 0.000 119.661 119.600 0.102 0.000 2.572 110 M HA 0.000 4.512 4.480 0.053 0.000 0.227 110 M CA 0.000 55.364 55.300 0.107 0.000 0.988 110 M CB 0.000 32.642 32.600 0.070 0.000 1.302 110 M HN 0.000 8.353 8.290 0.104 0.000 0.411