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 1don_1_A DATA FIRST_RESID 1 DATA SEQUENCE QPDAINAPVT ccYNFTNRKI SVQRLASYRR ITSSKcPKEA VIFKTIVAKE DATA SEQUENCE IcADPKQKWV QDSMDHLDKQ TQTPKT 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 Q HA 0.000 4.339 4.340 -0.001 0.000 0.000 1 Q C 0.000 175.999 176.000 -0.002 0.000 0.000 1 Q CA 0.000 55.802 55.803 -0.001 0.000 0.000 1 Q CB 0.000 28.737 28.738 -0.002 0.000 0.000 2 P HA 0.290 4.709 4.420 -0.002 0.000 0.310 2 P C -1.788 175.511 177.300 -0.002 0.000 1.309 2 P CA -0.053 63.046 63.100 -0.002 0.000 0.753 2 P CB 0.540 32.239 31.700 -0.001 0.000 1.491 3 D N -1.987 118.412 120.400 -0.002 0.000 2.342 3 D HA -0.087 4.552 4.640 -0.003 0.000 0.154 3 D C -1.235 175.063 176.300 -0.004 0.000 1.159 3 D CA 0.288 54.287 54.000 -0.003 0.000 1.206 3 D CB 0.680 41.478 40.800 -0.004 0.000 1.872 3 D HN -0.154 8.214 8.370 -0.002 0.000 0.617 4 A N 2.109 124.928 122.820 -0.003 0.000 3.201 4 A HA -0.139 4.179 4.320 -0.003 0.000 0.268 4 A C -1.111 176.471 177.584 -0.003 0.000 1.372 4 A CA 0.369 52.404 52.037 -0.004 0.000 0.753 4 A CB -1.077 17.920 19.000 -0.005 0.000 1.029 4 A HN 0.269 8.417 8.150 -0.002 0.000 0.498 5 I N -1.305 119.264 120.570 -0.002 0.000 3.226 5 I HA -0.084 4.085 4.170 -0.001 0.000 0.277 5 I C 0.214 176.331 176.117 0.000 0.000 1.243 5 I CA 0.287 61.587 61.300 -0.001 0.000 1.459 5 I CB -0.485 37.516 38.000 0.000 0.000 1.093 5 I HN 0.123 8.332 8.210 -0.001 0.000 0.453 6 N N 2.149 120.849 118.700 -0.000 0.000 3.303 6 N HA 0.027 4.768 4.740 0.002 0.000 0.304 6 N C -1.246 174.263 175.510 -0.001 0.000 1.302 6 N CA -0.476 52.575 53.050 0.001 0.000 1.213 6 N CB -1.719 36.769 38.487 0.001 0.000 1.481 6 N HN -0.054 8.283 8.380 -0.001 0.042 0.546 7 A N 2.048 124.867 122.820 -0.002 0.000 2.324 7 A HA 0.391 4.708 4.320 -0.005 0.000 0.330 7 A C -2.280 175.301 177.584 -0.005 0.000 1.165 7 A CA -2.618 49.416 52.037 -0.005 0.000 0.813 7 A CB 0.589 19.584 19.000 -0.007 0.000 1.197 7 A HN -0.391 7.683 8.150 -0.001 0.075 0.484 8 P HA -0.025 4.392 4.420 -0.004 0.000 0.268 8 P C -1.561 175.730 177.300 -0.015 0.000 1.282 8 P CA -0.329 62.766 63.100 -0.009 0.000 0.880 8 P CB -0.512 31.181 31.700 -0.010 0.000 0.971 9 V N 7.227 127.133 119.914 -0.014 0.000 2.356 9 V HA 0.116 4.222 4.120 -0.023 0.000 0.258 9 V C -1.152 174.919 176.094 -0.039 0.000 1.065 9 V CA -1.684 60.603 62.300 -0.021 0.000 0.935 9 V CB 0.828 32.644 31.823 -0.011 0.000 1.061 9 V HN -0.085 8.101 8.190 -0.007 0.000 0.484 10 T N 9.939 124.464 114.554 -0.048 0.000 2.765 10 T HA -0.099 4.204 4.350 -0.078 0.000 0.284 10 T C -0.928 173.718 174.700 -0.090 0.000 0.946 10 T CA 1.319 63.377 62.100 -0.071 0.000 1.185 10 T CB -0.652 68.178 68.868 -0.064 0.000 0.887 10 T HN -0.061 8.154 8.240 -0.041 0.000 0.532 11 c N 3.507 122.022 118.600 -0.142 0.000 3.235 11 c HA 0.311 4.820 4.570 -0.103 0.000 0.351 11 c C -0.771 173.128 174.090 -0.317 0.000 1.520 11 c CA -1.216 55.012 56.329 -0.169 0.000 1.474 11 c CB 3.066 45.495 42.510 -0.136 0.000 2.019 11 c HN -0.161 7.969 8.230 -0.167 0.000 0.446 12 c N 0.513 118.923 118.600 -0.316 0.000 3.017 12 c HA 0.214 4.465 4.570 -0.531 0.000 0.380 12 c C -1.307 172.409 174.090 -0.624 0.000 1.583 12 c CA -1.081 54.976 56.329 -0.453 0.000 1.616 12 c CB 1.154 43.542 42.510 -0.204 0.000 2.145 12 c HN 0.377 8.508 8.230 -0.166 0.000 0.466 13 Y N -1.669 118.442 120.300 -0.315 0.000 2.728 13 Y HA 0.101 4.533 4.550 -0.196 0.000 0.267 13 Y C -0.677 174.897 175.900 -0.544 0.000 1.169 13 Y CA 0.219 58.141 58.100 -0.297 0.000 1.168 13 Y CB 1.293 39.652 38.460 -0.168 0.000 1.370 13 Y HN 0.211 8.220 8.280 -0.452 0.000 0.482 14 N N -1.398 116.982 118.700 -0.533 0.000 3.002 14 N HA 0.202 4.626 4.740 -0.526 0.000 0.331 14 N C -1.485 173.354 175.510 -1.118 0.000 1.384 14 N CA -0.866 51.813 53.050 -0.620 0.000 0.780 14 N CB 2.049 40.429 38.487 -0.178 0.000 1.492 14 N HN -0.567 7.572 8.380 -0.402 0.000 0.608 15 F N -2.528 117.492 119.950 0.116 0.000 2.630 15 F HA 0.178 5.061 4.527 0.133 -0.276 0.325 15 F C -0.111 175.808 175.800 0.198 0.000 1.184 15 F CA -0.783 57.303 58.000 0.144 0.000 1.011 15 F CB 2.871 41.949 39.000 0.130 0.000 1.268 15 F HN 0.120 8.429 8.300 0.015 0.000 0.480 16 T N 4.011 118.810 114.554 0.408 0.000 2.640 16 T HA -0.365 4.120 4.350 0.224 0.000 0.252 16 T C 0.311 175.281 174.700 0.452 0.000 1.038 16 T CA 0.674 62.990 62.100 0.361 0.000 1.307 16 T CB 0.119 69.234 68.868 0.412 0.000 1.014 16 T HN 0.268 8.749 8.240 0.403 0.000 0.523 17 N N 6.336 125.207 118.700 0.285 0.000 2.322 17 N HA -0.067 4.995 4.740 0.537 0.000 0.194 17 N C -0.432 175.066 175.510 -0.020 0.000 1.126 17 N CA -0.331 52.888 53.050 0.282 0.000 0.845 17 N CB 0.356 38.971 38.487 0.213 0.000 0.976 17 N HN 0.004 8.508 8.380 0.206 0.000 0.475 18 R N -0.553 119.822 120.500 -0.209 0.000 2.312 18 R HA 0.079 4.218 4.340 -0.336 0.000 0.311 18 R C -0.865 174.814 176.300 -1.036 0.000 1.004 18 R CA -1.055 54.786 56.100 -0.430 0.000 0.902 18 R CB 1.142 31.289 30.300 -0.254 0.000 1.073 18 R HN -0.804 7.329 8.270 -0.088 0.084 0.457 19 K N 3.686 123.493 120.400 -0.988 0.000 2.161 19 K HA -0.250 2.818 4.320 -2.087 0.000 0.260 19 K C -0.723 175.363 176.600 -0.857 0.000 1.158 19 K CA 0.659 56.254 56.287 -1.153 0.000 1.172 19 K CB -0.562 31.683 32.500 -0.425 0.000 0.917 19 K HN 0.317 8.201 8.250 -0.610 0.000 0.410 20 I N 4.622 124.460 120.570 -1.220 0.000 2.452 20 I HA -0.161 3.815 4.170 -0.324 0.000 0.287 20 I C -0.388 175.657 176.117 -0.120 0.000 1.079 20 I CA 0.079 61.123 61.300 -0.426 0.000 1.387 20 I CB 0.523 38.408 38.000 -0.191 0.000 1.404 20 I HN -0.228 6.329 8.210 -2.756 0.000 0.522 21 S N 7.315 122.957 115.700 -0.098 0.000 2.593 21 S HA -0.197 4.252 4.470 -0.036 0.000 0.300 21 S C 1.397 175.981 174.600 -0.028 0.000 1.267 21 S CA 0.782 58.953 58.200 -0.048 0.000 1.065 21 S CB 1.154 64.319 63.200 -0.058 0.000 0.807 21 S HN 0.322 8.557 8.310 -0.126 0.000 0.499 22 V N 5.963 125.851 119.914 -0.044 0.000 2.660 22 V HA -0.367 3.774 4.120 0.035 0.000 0.257 22 V C -0.058 175.902 176.094 -0.223 0.000 1.088 22 V CA 2.344 64.530 62.300 -0.190 0.000 1.106 22 V CB 0.124 31.598 31.823 -0.581 0.000 0.686 22 V HN 0.470 8.643 8.190 -0.029 0.000 0.481 23 Q N -3.285 116.434 119.800 -0.135 0.000 2.046 23 Q HA -0.259 4.013 4.340 -0.113 0.000 0.200 23 Q C 1.487 177.464 176.000 -0.039 0.000 0.975 23 Q CA 2.498 58.247 55.803 -0.091 0.000 0.836 23 Q CB -0.129 28.569 28.738 -0.067 0.000 0.896 23 Q HN -0.458 7.692 8.270 -0.110 0.054 0.428 24 R N -2.912 117.574 120.500 -0.023 0.000 2.152 24 R HA -0.212 4.134 4.340 0.010 0.000 0.232 24 R C 1.140 177.465 176.300 0.043 0.000 1.117 24 R CA 1.032 57.137 56.100 0.009 0.000 0.981 24 R CB 0.018 30.322 30.300 0.007 0.000 0.870 24 R HN -0.536 7.628 8.270 -0.036 0.084 0.451 25 L N -1.627 119.623 121.223 0.044 0.000 2.536 25 L HA -0.080 4.344 4.340 0.140 0.000 0.282 25 L C -0.212 176.746 176.870 0.147 0.000 1.147 25 L CA -0.118 54.788 54.840 0.111 0.000 0.936 25 L CB -1.145 40.965 42.059 0.085 0.000 1.279 25 L HN -0.738 7.374 8.230 0.010 0.124 0.461 26 A N 4.904 127.809 122.820 0.141 0.000 2.067 26 A HA -0.077 4.301 4.320 0.096 0.000 0.217 26 A C -0.312 177.369 177.584 0.162 0.000 1.156 26 A CA 1.047 53.157 52.037 0.122 0.000 0.683 26 A CB 1.081 20.137 19.000 0.093 0.000 0.808 26 A HN 0.349 8.391 8.150 0.142 0.193 0.455 27 S N -4.541 111.294 115.700 0.225 0.000 2.656 27 S HA 0.097 4.724 4.470 0.261 0.000 0.265 27 S C -2.574 172.257 174.600 0.386 0.000 1.132 27 S CA -0.320 58.032 58.200 0.252 0.000 0.819 27 S CB 1.353 64.644 63.200 0.151 0.000 1.119 27 S HN -0.495 7.931 8.310 0.252 0.035 0.476 28 Y N -0.645 119.746 120.300 0.152 0.000 2.323 28 Y HA 0.284 5.138 4.550 0.126 -0.229 0.322 28 Y C -1.878 174.013 175.900 -0.016 0.000 1.133 28 Y CA -0.662 57.501 58.100 0.105 0.000 1.093 28 Y CB 2.511 41.072 38.460 0.168 0.000 1.203 28 Y HN 0.128 8.565 8.280 0.263 0.000 0.427 29 R N 7.860 128.076 120.500 -0.474 0.000 2.790 29 R HA 0.263 4.187 4.340 -0.693 0.000 0.274 29 R C -0.568 175.424 176.300 -0.514 0.000 1.334 29 R CA -1.601 54.174 56.100 -0.540 0.000 1.543 29 R CB 0.098 30.250 30.300 -0.247 0.000 1.154 29 R HN 0.108 8.133 8.270 -0.218 0.114 0.601 30 R N 3.438 123.475 120.500 -0.770 0.000 2.526 30 R HA -0.348 3.983 4.340 -0.200 -0.111 0.319 30 R C -0.049 176.134 176.300 -0.195 0.000 0.888 30 R CA 1.253 57.171 56.100 -0.303 0.000 1.127 30 R CB -0.471 29.766 30.300 -0.104 0.000 0.888 30 R HN 0.066 7.392 8.270 -1.574 0.000 0.410 31 I N 5.759 126.250 120.570 -0.132 0.000 2.823 31 I HA -0.041 4.070 4.170 -0.099 0.000 0.290 31 I C -0.904 175.174 176.117 -0.065 0.000 1.091 31 I CA 0.839 62.085 61.300 -0.089 0.000 1.365 31 I CB 1.503 39.467 38.000 -0.060 0.000 1.427 31 I HN -0.004 8.042 8.210 -0.123 0.091 0.583 32 T N -0.957 113.566 114.554 -0.052 0.000 5.374 32 T HA -0.029 4.303 4.350 -0.029 0.000 0.315 32 T C -0.922 173.759 174.700 -0.032 0.000 0.916 32 T CA -0.638 61.439 62.100 -0.038 0.000 0.459 32 T CB -0.790 68.052 68.868 -0.044 0.000 0.512 32 T HN 0.252 8.460 8.240 -0.054 0.000 0.228 33 S N 0.973 116.655 115.700 -0.030 0.000 2.572 33 S HA 0.011 4.464 4.470 -0.027 0.000 0.279 33 S C 1.643 176.234 174.600 -0.015 0.000 1.341 33 S CA -0.541 57.644 58.200 -0.025 0.000 1.043 33 S CB 0.946 64.130 63.200 -0.026 0.000 0.887 33 S HN -0.145 8.145 8.310 -0.033 0.000 0.516 34 S N 3.781 119.474 115.700 -0.013 0.000 2.507 34 S HA -0.111 4.355 4.470 -0.007 0.000 0.235 34 S C 0.201 174.801 174.600 -0.001 0.000 0.988 34 S CA 1.805 60.001 58.200 -0.007 0.000 0.944 34 S CB -0.019 63.176 63.200 -0.007 0.000 0.762 34 S HN 0.636 8.937 8.310 -0.015 0.000 0.526 35 K N -1.277 119.122 120.400 -0.002 0.000 2.361 35 K HA 0.063 4.388 4.320 0.008 0.000 0.194 35 K C -0.477 176.130 176.600 0.011 0.000 1.032 35 K CA -0.182 56.108 56.287 0.005 0.000 1.048 35 K CB 1.061 33.562 32.500 0.002 0.000 0.842 35 K HN -0.690 7.489 8.250 -0.007 0.067 0.526 36 c N 1.007 119.611 118.600 0.007 0.000 2.585 36 c HA 0.196 4.777 4.570 0.017 0.000 0.406 36 c C -0.822 173.290 174.090 0.036 0.000 1.312 36 c CA -1.802 54.536 56.329 0.015 0.000 1.924 36 c CB -0.389 42.121 42.510 0.001 0.000 2.578 36 c HN -0.570 7.495 8.230 -0.001 0.164 0.580 37 P HA -0.145 4.309 4.420 0.056 0.000 0.225 37 P C -1.058 176.293 177.300 0.085 0.000 1.148 37 P CA 0.587 63.731 63.100 0.073 0.000 0.779 37 P CB 0.396 32.157 31.700 0.102 0.000 0.780 38 K N -2.386 118.074 120.400 0.100 0.000 2.543 38 K HA 0.249 4.615 4.320 0.076 0.000 0.255 38 K C -1.476 175.180 176.600 0.094 0.000 0.934 38 K CA -0.894 55.466 56.287 0.121 0.000 0.810 38 K CB 2.573 35.229 32.500 0.260 0.000 1.315 38 K HN -0.394 7.861 8.250 0.089 0.049 0.433 39 E N 2.079 122.293 120.200 0.023 0.000 2.369 39 E HA -0.090 4.260 4.350 -0.001 0.000 0.255 39 E C -1.537 175.051 176.600 -0.021 0.000 1.172 39 E CA 0.530 56.921 56.400 -0.015 0.000 0.932 39 E CB 0.706 30.371 29.700 -0.057 0.000 1.040 39 E HN 0.315 8.673 8.360 -0.003 0.000 0.454 40 A N -2.677 120.122 122.820 -0.035 0.000 2.483 40 A HA 0.240 4.456 4.320 -0.174 0.000 0.294 40 A C -2.562 174.966 177.584 -0.093 0.000 1.077 40 A CA -0.238 51.784 52.037 -0.024 0.000 0.633 40 A CB 2.999 22.167 19.000 0.280 0.000 1.318 40 A HN -0.130 7.992 8.150 -0.047 0.000 0.455 41 V N -0.100 119.722 119.914 -0.153 0.000 2.444 41 V HA 0.287 4.289 4.120 -0.197 0.000 0.294 41 V C -1.272 174.644 176.094 -0.297 0.000 1.022 41 V CA -1.614 60.497 62.300 -0.314 0.000 0.850 41 V CB 3.863 35.239 31.823 -0.744 0.000 0.992 41 V HN -0.215 8.014 8.190 -0.083 -0.089 0.426 42 I N 8.611 129.056 120.570 -0.208 0.000 2.204 42 I HA 0.002 4.156 4.170 -0.027 0.000 0.291 42 I C -0.985 175.147 176.117 0.024 0.000 1.153 42 I CA -1.538 59.712 61.300 -0.083 0.000 1.546 42 I CB -2.659 35.291 38.000 -0.083 0.000 1.490 42 I HN 0.576 8.542 8.210 -0.229 0.107 0.697 43 F N 6.014 126.058 119.950 0.157 0.000 2.574 43 F HA -0.182 4.626 4.527 0.217 -0.151 0.332 43 F C 0.543 176.428 175.800 0.141 0.000 1.289 43 F CA -0.909 57.199 58.000 0.180 0.000 1.029 43 F CB -1.737 37.388 39.000 0.208 0.000 1.346 43 F HN -0.052 8.202 8.300 -0.007 0.042 0.647 44 K N 6.916 127.496 120.400 0.301 0.000 2.245 44 K HA -0.079 4.334 4.320 0.155 0.000 0.281 44 K C 0.141 176.854 176.600 0.188 0.000 1.079 44 K CA 0.504 56.903 56.287 0.187 0.000 1.000 44 K CB -0.323 32.252 32.500 0.126 0.000 1.038 44 K HN 0.021 8.361 8.250 0.294 0.086 0.430 45 T N 3.015 117.672 114.554 0.170 0.000 3.244 45 T HA -0.138 4.503 4.350 0.140 -0.206 0.422 45 T C 1.581 176.337 174.700 0.093 0.000 1.121 45 T CA 0.703 62.881 62.100 0.130 0.000 1.112 45 T CB 0.531 69.464 68.868 0.108 0.000 1.369 45 T HN -0.090 8.254 8.240 0.172 0.000 0.513 46 I N -4.865 115.745 120.570 0.066 0.000 2.852 46 I HA 0.062 4.264 4.170 0.053 0.000 0.264 46 I C 0.573 176.716 176.117 0.043 0.000 1.179 46 I CA 2.020 63.350 61.300 0.049 0.000 1.480 46 I CB -0.870 37.150 38.000 0.033 0.000 1.111 46 I HN -0.405 7.841 8.210 0.060 0.000 0.441 47 V N -0.254 119.686 119.914 0.043 0.000 3.563 47 V HA -0.037 4.101 4.120 0.030 0.000 0.299 47 V C -0.769 175.349 176.094 0.040 0.000 1.290 47 V CA -1.361 60.961 62.300 0.036 0.000 1.201 47 V CB -1.672 30.170 31.823 0.032 0.000 1.045 47 V HN -0.573 7.645 8.190 0.048 0.000 0.425 48 A N -2.733 120.117 122.820 0.050 0.000 2.899 48 A HA -0.375 3.979 4.320 0.057 0.000 0.257 48 A C -0.941 176.676 177.584 0.055 0.000 1.335 48 A CA 1.185 53.252 52.037 0.050 0.000 0.924 48 A CB -2.134 16.888 19.000 0.035 0.000 1.105 48 A HN -0.778 7.299 8.150 0.056 0.107 0.765 49 K N -0.681 119.758 120.400 0.065 0.000 2.083 49 K HA -0.103 4.249 4.320 0.053 0.000 0.246 49 K C -0.108 176.548 176.600 0.094 0.000 1.160 49 K CA -0.689 55.640 56.287 0.069 0.000 1.060 49 K CB -0.894 31.647 32.500 0.069 0.000 1.417 49 K HN -0.380 7.867 8.250 0.068 0.044 0.329 50 E N 5.233 125.479 120.200 0.077 0.000 2.614 50 E HA -0.261 4.159 4.350 0.117 0.000 0.245 50 E C -0.770 175.894 176.600 0.107 0.000 1.039 50 E CA 1.014 57.467 56.400 0.087 0.000 0.948 50 E CB -0.267 29.457 29.700 0.040 0.000 0.937 50 E HN -0.250 8.120 8.360 0.056 0.024 0.498 51 I N 3.684 124.362 120.570 0.181 0.000 2.328 51 I HA 0.195 4.454 4.170 0.147 0.000 0.287 51 I C -0.524 175.722 176.117 0.214 0.000 1.012 51 I CA -1.870 59.557 61.300 0.212 0.000 1.195 51 I CB 0.921 39.108 38.000 0.311 0.000 1.350 51 I HN -0.336 7.897 8.210 0.235 0.118 0.464 52 c N 8.684 127.373 118.600 0.147 0.000 2.638 52 c HA 0.137 4.906 4.570 0.102 -0.138 0.410 52 c C -0.012 174.310 174.090 0.386 0.000 1.404 52 c CA 0.852 57.295 56.329 0.189 0.000 1.651 52 c CB -2.143 40.446 42.510 0.132 0.000 2.495 52 c HN 0.911 9.198 8.230 0.094 0.000 0.606 53 A N 6.029 129.005 122.820 0.261 0.000 2.386 53 A HA 0.290 4.924 4.320 0.523 0.000 0.311 53 A C -2.342 175.226 177.584 -0.026 0.000 1.068 53 A CA -1.709 50.505 52.037 0.295 0.000 0.743 53 A CB 3.212 22.415 19.000 0.337 0.000 1.258 53 A HN 0.188 8.332 8.150 0.026 0.022 0.429 54 D N 2.558 122.888 120.400 -0.116 0.000 2.389 54 D HA 0.015 4.188 4.640 -0.779 0.000 0.263 54 D C 0.177 176.294 176.300 -0.306 0.000 1.255 54 D CA -1.858 51.877 54.000 -0.442 0.000 0.914 54 D CB 0.881 41.479 40.800 -0.337 0.000 1.116 54 D HN 0.269 8.730 8.370 0.152 0.000 0.502 55 P HA -0.080 4.168 4.420 -0.287 0.000 0.225 55 P C -0.444 176.730 177.300 -0.210 0.000 1.148 55 P CA 0.918 63.863 63.100 -0.257 0.000 0.779 55 P CB 0.262 31.837 31.700 -0.208 0.000 0.780 56 K N -3.795 116.487 120.400 -0.196 0.000 2.504 56 K HA 0.115 4.364 4.320 -0.119 0.000 0.199 56 K C 0.311 176.849 176.600 -0.104 0.000 1.028 56 K CA -0.535 55.671 56.287 -0.134 0.000 1.164 56 K CB -0.645 31.785 32.500 -0.117 0.000 0.877 56 K HN -0.647 7.665 8.250 -0.236 -0.203 0.508 57 Q N -1.767 117.951 119.800 -0.136 0.000 2.237 57 Q HA 0.045 4.391 4.340 0.011 0.000 0.219 57 Q C 0.592 176.547 176.000 -0.076 0.000 0.999 57 Q CA -0.336 55.426 55.803 -0.068 0.000 0.959 57 Q CB 1.428 30.108 28.738 -0.097 0.000 1.173 57 Q HN -0.605 7.443 8.270 -0.201 0.101 0.527 58 K N 0.877 121.301 120.400 0.039 0.000 2.352 58 K HA 0.013 4.329 4.320 -0.007 0.000 0.194 58 K C 1.073 177.727 176.600 0.089 0.000 1.038 58 K CA 1.225 57.541 56.287 0.047 0.000 1.023 58 K CB 0.090 32.642 32.500 0.086 0.000 0.840 58 K HN 0.520 8.857 8.250 0.144 0.000 0.519 59 W N -3.655 117.658 121.300 0.021 0.000 2.762 59 W HA 0.183 4.846 4.660 0.006 0.000 0.265 59 W C -0.290 176.244 176.519 0.025 0.000 1.263 59 W CA 0.727 58.082 57.345 0.016 0.000 1.411 59 W CB -0.895 28.574 29.460 0.015 0.000 1.065 59 W HN -0.303 7.972 8.180 0.216 0.034 0.609 60 V N 1.226 120.506 119.914 -1.057 0.000 2.871 60 V HA -0.290 3.213 4.120 -1.028 0.000 0.256 60 V C 2.210 178.085 176.094 -0.366 0.000 1.082 60 V CA 1.713 63.473 62.300 -0.900 0.000 1.105 60 V CB -0.938 30.387 31.823 -0.831 0.000 0.713 60 V HN -0.142 7.401 8.190 -1.079 0.000 0.473 61 Q N -1.318 118.321 119.800 -0.268 0.000 2.172 61 Q HA -0.249 3.975 4.340 -0.193 0.000 0.200 61 Q C 0.670 176.588 176.000 -0.138 0.000 0.964 61 Q CA 3.224 58.922 55.803 -0.174 0.000 0.855 61 Q CB -0.471 28.199 28.738 -0.114 0.000 0.918 61 Q HN -0.153 7.923 8.270 -0.268 0.034 0.444 62 D N -2.711 117.633 120.400 -0.093 0.000 2.202 62 D HA -0.096 4.522 4.640 -0.036 0.000 0.214 62 D C 1.731 177.996 176.300 -0.059 0.000 0.967 62 D CA 3.105 57.086 54.000 -0.032 0.000 0.871 62 D CB 0.930 41.759 40.800 0.048 0.000 1.020 62 D HN -0.722 7.476 8.370 -0.087 0.119 0.474 63 S N 0.982 116.638 115.700 -0.074 0.000 2.354 63 S HA -0.329 4.301 4.470 0.266 0.000 0.219 63 S C 2.162 176.292 174.600 -0.784 0.000 1.035 63 S CA 3.678 61.748 58.200 -0.215 0.000 1.037 63 S CB -0.243 62.801 63.200 -0.260 0.000 0.956 63 S HN -0.117 8.165 8.310 -0.047 0.000 0.428 64 M N 0.758 120.116 119.600 -0.405 0.000 2.331 64 M HA -0.335 3.940 4.480 -0.342 0.000 0.260 64 M C 1.050 177.019 176.300 -0.553 0.000 1.072 64 M CA 3.155 58.189 55.300 -0.443 0.000 1.065 64 M CB -0.347 31.998 32.600 -0.426 0.000 1.392 64 M HN -0.347 7.693 8.290 -0.252 0.099 0.427 65 D N -1.493 118.668 120.400 -0.399 0.000 2.162 65 D HA -0.172 4.332 4.640 -0.226 0.000 0.205 65 D C 1.954 178.143 176.300 -0.185 0.000 0.964 65 D CA 3.092 56.948 54.000 -0.240 0.000 0.847 65 D CB -0.355 40.368 40.800 -0.128 0.000 0.988 65 D HN -0.332 7.645 8.370 -0.352 0.182 0.480 66 H N -1.333 117.702 119.070 -0.058 0.000 2.423 66 H HA -0.151 4.394 4.556 -0.018 0.000 0.297 66 H C 2.595 177.921 175.328 -0.003 0.000 1.075 66 H CA 2.586 58.619 56.048 -0.026 0.000 1.342 66 H CB -0.034 29.714 29.762 -0.024 0.000 1.395 66 H HN -0.445 7.521 8.280 -0.379 0.087 0.530 67 L N -0.134 120.888 121.223 -0.336 0.000 2.156 67 L HA -0.198 4.281 4.340 0.231 0.000 0.208 67 L C 1.968 178.868 176.870 0.051 0.000 1.095 67 L CA 2.270 57.119 54.840 0.014 0.000 0.770 67 L CB -0.490 41.572 42.059 0.006 0.000 0.914 67 L HN -0.261 7.361 8.230 -0.986 0.016 0.439 68 D N -3.680 116.666 120.400 -0.090 0.000 2.350 68 D HA -0.108 4.595 4.640 0.106 0.000 0.216 68 D C -0.485 175.834 176.300 0.032 0.000 0.968 68 D CA 2.164 56.160 54.000 -0.007 0.000 0.894 68 D CB 0.494 41.234 40.800 -0.099 0.000 0.909 68 D HN -0.300 7.703 8.370 -0.247 0.218 0.520 69 K N -5.909 114.515 120.400 0.039 0.000 3.012 69 K HA 0.265 4.614 4.320 0.048 0.000 0.207 69 K C -0.655 175.991 176.600 0.077 0.000 1.130 69 K CA -0.878 55.440 56.287 0.052 0.000 1.021 69 K CB -0.053 32.469 32.500 0.037 0.000 0.736 69 K HN -0.646 7.412 8.250 0.035 0.214 0.448 70 Q N -0.919 118.942 119.800 0.101 0.000 2.219 70 Q HA 0.105 4.500 4.340 0.091 0.000 0.209 70 Q C 0.257 176.307 176.000 0.083 0.000 0.854 70 Q CA 1.400 57.268 55.803 0.108 0.000 0.960 70 Q CB 0.735 29.574 28.738 0.167 0.000 1.116 70 Q HN -0.416 7.835 8.270 0.106 0.082 0.500 71 T N -1.458 113.140 114.554 0.074 0.000 3.139 71 T HA -0.121 4.264 4.350 0.059 0.000 0.226 71 T C -0.158 174.568 174.700 0.043 0.000 1.010 71 T CA 0.020 62.155 62.100 0.058 0.000 1.487 71 T CB -0.223 68.679 68.868 0.057 0.000 1.204 71 T HN -0.178 8.048 8.240 0.075 0.060 0.437 72 Q N 2.020 121.842 119.800 0.037 0.000 2.235 72 Q HA 0.143 4.499 4.340 0.026 0.000 0.250 72 Q C -0.767 175.249 176.000 0.027 0.000 0.909 72 Q CA -0.008 55.812 55.803 0.028 0.000 0.910 72 Q CB 1.270 30.021 28.738 0.023 0.000 1.223 72 Q HN -0.023 8.270 8.270 0.039 0.000 0.432 73 T N 5.613 120.181 114.554 0.022 0.000 2.727 73 T HA 0.306 4.670 4.350 0.023 0.000 0.298 73 T C -1.125 173.584 174.700 0.016 0.000 0.942 73 T CA -2.180 59.932 62.100 0.020 0.000 0.997 73 T CB -0.339 68.540 68.868 0.018 0.000 0.917 73 T HN -0.047 8.206 8.240 0.020 0.000 0.487 74 P HA 0.084 4.512 4.420 0.012 0.000 0.274 74 P C -1.331 175.975 177.300 0.011 0.000 1.264 74 P CA -0.488 62.620 63.100 0.013 0.000 0.795 74 P CB 0.772 32.480 31.700 0.012 0.000 1.064 75 K N -1.446 118.959 120.400 0.009 0.000 2.480 75 K HA 0.419 4.744 4.320 0.007 0.000 0.258 75 K C -1.106 175.498 176.600 0.006 0.000 0.990 75 K CA -0.590 55.702 56.287 0.007 0.000 0.857 75 K CB 2.780 35.284 32.500 0.007 0.000 1.384 75 K HN 0.410 8.665 8.250 0.008 0.000 0.446 76 T N 0.000 114.557 114.554 0.005 0.000 3.816 76 T HA 0.000 4.353 4.350 0.004 0.000 0.228 76 T CA 0.000 62.103 62.100 0.004 0.000 1.349 76 T CB 0.000 68.871 68.868 0.004 0.000 0.612 76 T HN 0.000 8.243 8.240 0.005 0.000 0.658