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 2hzd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDNDAEGVWS PDIEQSFQEA LSIYPPCGRR KIILSDEGKM YGRNELIARY DATA SEQUENCE IKLRTGKTRT RKQVSSHIQV LARRKSRDLV PR 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 M HA 0.000 4.468 4.480 -0.021 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 D N 1.192 121.578 120.400 -0.023 0.000 2.362 2 D HA -0.109 4.519 4.640 -0.019 0.000 0.238 2 D C 0.955 177.241 176.300 -0.023 0.000 1.212 2 D CA -0.488 53.498 54.000 -0.024 0.000 0.902 2 D CB 0.950 41.732 40.800 -0.031 0.000 1.180 2 D HN -0.019 8.335 8.370 -0.026 0.000 0.445 3 N N -0.500 118.189 118.700 -0.019 0.000 2.364 3 N HA -0.426 4.506 4.740 -0.009 -0.197 0.183 3 N C 0.778 176.276 175.510 -0.020 0.000 1.022 3 N CA 2.069 55.111 53.050 -0.013 0.000 0.883 3 N CB -0.269 38.215 38.487 -0.006 0.000 0.965 3 N HN 0.344 8.714 8.380 -0.017 0.000 0.438 4 D N 1.060 121.437 120.400 -0.038 0.000 2.263 4 D HA -0.162 4.441 4.640 -0.062 0.000 0.208 4 D C -0.165 176.093 176.300 -0.069 0.000 0.971 4 D CA 2.550 56.510 54.000 -0.066 0.000 0.867 4 D CB -0.197 40.547 40.800 -0.093 0.000 0.929 4 D HN -0.355 8.021 8.370 -0.038 -0.029 0.492 5 A N -2.515 120.276 122.820 -0.048 0.000 2.411 5 A HA 0.171 4.457 4.320 -0.056 0.000 0.251 5 A C 0.285 177.857 177.584 -0.019 0.000 1.317 5 A CA 0.281 52.293 52.037 -0.041 0.000 0.904 5 A CB -0.415 18.562 19.000 -0.037 0.000 0.993 5 A HN -0.473 7.555 8.150 -0.040 0.098 0.504 6 E N -1.000 119.195 120.200 -0.008 0.000 2.419 6 E HA 0.015 4.369 4.350 0.005 0.000 0.190 6 E C -0.182 176.433 176.600 0.026 0.000 1.040 6 E CA -1.216 55.189 56.400 0.009 0.000 0.900 6 E CB -0.272 29.436 29.700 0.013 0.000 1.054 6 E HN -0.621 7.629 8.360 -0.013 0.103 0.462 7 G N -0.227 108.589 108.800 0.027 0.000 2.323 7 G HA2 -0.272 3.723 3.960 0.059 0.000 0.292 7 G HA3 -0.272 3.719 3.960 0.052 0.000 0.292 7 G C 0.245 175.211 174.900 0.110 0.000 1.040 7 G CA 0.642 45.778 45.100 0.060 0.000 0.942 7 G HN 0.011 8.198 8.290 0.006 0.107 0.506 8 V N -2.243 117.750 119.914 0.132 0.000 2.594 8 V HA -0.245 3.955 4.120 0.133 0.000 0.253 8 V C 0.384 176.684 176.094 0.344 0.000 1.069 8 V CA 1.634 64.052 62.300 0.197 0.000 1.082 8 V CB 0.028 31.970 31.823 0.199 0.000 0.680 8 V HN -0.047 8.184 8.190 0.086 0.010 0.469 9 W N -0.850 120.432 121.300 -0.029 0.000 2.190 9 W HA -0.037 4.605 4.660 -0.030 0.000 0.330 9 W C -0.663 175.838 176.519 -0.029 0.000 1.299 9 W CA -1.013 56.311 57.345 -0.036 0.000 1.215 9 W CB 0.689 30.113 29.460 -0.059 0.000 1.147 9 W HN -0.523 7.869 8.180 0.413 0.037 0.563 10 S N 4.411 120.045 115.700 -0.111 0.000 2.560 10 S HA 0.073 4.518 4.470 -0.041 0.000 0.284 10 S C 0.231 174.819 174.600 -0.021 0.000 1.327 10 S CA -1.255 56.891 58.200 -0.090 0.000 1.055 10 S CB 1.178 64.272 63.200 -0.176 0.000 0.868 10 S HN 0.068 8.130 8.310 -0.412 0.000 0.506 11 P HA -0.014 4.430 4.420 0.040 0.000 0.225 11 P C 0.547 177.859 177.300 0.020 0.000 1.156 11 P CA 1.308 64.422 63.100 0.023 0.000 0.787 11 P CB 0.315 32.027 31.700 0.021 0.000 0.802 12 D N -1.258 119.142 120.400 -0.000 0.000 2.269 12 D HA -0.157 4.499 4.640 0.026 0.000 0.208 12 D C 1.972 178.290 176.300 0.031 0.000 0.963 12 D CA 3.342 57.349 54.000 0.012 0.000 0.864 12 D CB 0.336 41.131 40.800 -0.008 0.000 0.936 12 D HN -0.465 7.852 8.370 -0.020 0.041 0.505 13 I N -1.189 119.383 120.570 0.004 0.000 2.277 13 I HA -0.255 3.960 4.170 0.075 0.000 0.243 13 I C 1.989 178.152 176.117 0.077 0.000 1.094 13 I CA 1.496 62.815 61.300 0.031 0.000 1.393 13 I CB -0.671 37.286 38.000 -0.071 0.000 1.078 13 I HN -0.749 7.304 8.210 -0.031 0.139 0.417 14 E N -1.492 118.730 120.200 0.036 0.000 2.268 14 E HA -0.376 3.931 4.350 -0.072 0.000 0.195 14 E C 2.592 179.264 176.600 0.119 0.000 0.995 14 E CA 2.904 59.325 56.400 0.034 0.000 0.836 14 E CB -0.477 29.245 29.700 0.037 0.000 0.763 14 E HN -0.676 7.703 8.360 0.033 0.000 0.491 15 Q N -1.193 118.669 119.800 0.102 0.000 2.096 15 Q HA -0.151 4.239 4.340 0.083 0.000 0.197 15 Q C 2.260 178.333 176.000 0.121 0.000 0.964 15 Q CA 2.661 58.520 55.803 0.094 0.000 0.838 15 Q CB 0.096 28.874 28.738 0.066 0.000 0.906 15 Q HN -0.372 7.815 8.270 0.080 0.132 0.444 16 S N 0.555 116.354 115.700 0.164 0.000 2.447 16 S HA -0.264 4.311 4.470 0.176 0.000 0.233 16 S C 2.157 176.876 174.600 0.198 0.000 1.006 16 S CA 2.801 61.120 58.200 0.197 0.000 0.957 16 S CB -0.298 63.034 63.200 0.220 0.000 0.773 16 S HN -0.465 7.938 8.310 0.155 0.000 0.507 17 F N 1.661 121.609 119.950 -0.002 0.000 2.163 17 F HA -0.317 4.184 4.527 -0.043 0.000 0.297 17 F C 1.813 177.501 175.800 -0.186 0.000 1.094 17 F CA 3.874 61.836 58.000 -0.063 0.000 1.290 17 F CB 0.018 39.008 39.000 -0.017 0.000 1.017 17 F HN -0.634 7.754 8.300 0.400 0.152 0.483 18 Q N -0.634 119.178 119.800 0.021 0.000 2.167 18 Q HA -0.385 3.837 4.340 -0.196 0.000 0.202 18 Q C 1.837 177.736 176.000 -0.168 0.000 0.970 18 Q CA 3.509 59.252 55.803 -0.098 0.000 0.855 18 Q CB -0.551 28.177 28.738 -0.016 0.000 0.911 18 Q HN -0.233 8.110 8.270 0.122 0.000 0.438 19 E N -0.801 119.303 120.200 -0.159 0.000 2.150 19 E HA -0.239 3.969 4.350 -0.235 0.000 0.193 19 E C 2.005 178.180 176.600 -0.709 0.000 0.985 19 E CA 2.528 58.751 56.400 -0.295 0.000 0.814 19 E CB -0.261 29.395 29.700 -0.074 0.000 0.752 19 E HN -0.502 7.707 8.360 -0.062 0.114 0.466 20 A N -0.918 121.532 122.820 -0.615 0.000 1.975 20 A HA -0.120 3.552 4.320 -1.080 0.000 0.215 20 A C 1.679 179.043 177.584 -0.367 0.000 1.170 20 A CA 2.850 54.510 52.037 -0.628 0.000 0.656 20 A CB -0.257 18.543 19.000 -0.334 0.000 0.821 20 A HN -0.474 7.328 8.150 -0.379 0.121 0.449 21 L N -1.939 119.086 121.223 -0.330 0.000 2.270 21 L HA 0.077 4.324 4.340 -0.155 0.000 0.210 21 L C 1.572 178.326 176.870 -0.193 0.000 1.104 21 L CA 1.776 56.472 54.840 -0.239 0.000 0.804 21 L CB -0.713 41.134 42.059 -0.354 0.000 0.937 21 L HN 0.078 8.006 8.230 -0.350 0.092 0.450 22 S N -1.187 114.368 115.700 -0.241 0.000 2.414 22 S HA -0.178 4.216 4.470 -0.126 0.000 0.227 22 S C 1.576 176.030 174.600 -0.243 0.000 1.022 22 S CA 3.100 61.186 58.200 -0.190 0.000 0.958 22 S CB -0.010 63.092 63.200 -0.162 0.000 0.797 22 S HN 0.142 8.144 8.310 -0.290 0.134 0.493 23 I N 0.592 120.901 120.570 -0.434 0.000 2.406 23 I HA -0.202 3.745 4.170 -0.372 0.000 0.249 23 I C -1.214 174.577 176.117 -0.543 0.000 1.122 23 I CA 1.227 62.177 61.300 -0.583 0.000 1.431 23 I CB 1.347 38.761 38.000 -0.976 0.000 1.087 23 I HN -0.825 7.072 8.210 -0.522 0.000 0.424 24 Y N -2.014 118.192 120.300 -0.156 0.000 2.919 24 Y HA 0.262 4.768 4.550 -0.073 0.000 0.341 24 Y C -2.418 173.429 175.900 -0.088 0.000 1.045 24 Y CA -4.000 54.036 58.100 -0.106 0.000 1.218 24 Y CB -1.060 37.333 38.460 -0.113 0.000 1.137 24 Y HN -0.592 7.335 8.280 -0.417 0.102 0.577 25 P HA 0.551 4.982 4.420 0.018 0.000 0.279 25 P C -1.134 176.191 177.300 0.041 0.000 1.276 25 P CA -2.419 60.698 63.100 0.029 0.000 0.801 25 P CB -0.078 31.627 31.700 0.008 0.000 1.127 26 P HA -0.091 4.346 4.420 0.028 0.000 0.230 26 P C -0.648 176.666 177.300 0.024 0.000 1.158 26 P CA 1.091 64.209 63.100 0.028 0.000 0.769 26 P CB 0.142 31.858 31.700 0.028 0.000 0.807 27 C N -4.754 114.560 119.300 0.024 0.000 3.323 27 C HA -0.002 4.470 4.460 0.020 0.000 0.324 27 C C -0.444 174.559 174.990 0.022 0.000 1.428 27 C CA -0.275 58.755 59.018 0.020 0.000 1.368 27 C CB 3.194 30.943 27.740 0.015 0.000 1.731 27 C HN -0.621 7.556 8.230 0.025 0.068 0.455 28 G N 1.490 110.301 108.800 0.019 0.000 2.612 28 G HA2 -0.082 3.887 3.960 0.014 0.000 0.200 28 G HA3 -0.082 3.891 3.960 0.021 0.000 0.200 28 G C -1.695 173.219 174.900 0.022 0.000 1.053 28 G CA 0.010 45.121 45.100 0.019 0.000 0.707 28 G HN 0.370 8.670 8.290 0.017 0.000 0.497 29 R N -1.019 119.498 120.500 0.028 0.000 2.536 29 R HA 0.216 4.568 4.340 0.021 0.000 0.269 29 R C -2.019 174.295 176.300 0.023 0.000 1.113 29 R CA -0.521 55.595 56.100 0.027 0.000 0.948 29 R CB 1.056 31.378 30.300 0.037 0.000 1.237 29 R HN -0.048 8.179 8.270 0.030 0.061 0.441 30 R N 3.294 123.803 120.500 0.016 0.000 2.721 30 R HA 0.241 4.587 4.340 0.009 0.000 0.272 30 R C -1.317 174.987 176.300 0.007 0.000 1.721 30 R CA 0.442 56.548 56.100 0.010 0.000 1.325 30 R CB 0.224 30.529 30.300 0.008 0.000 1.271 30 R HN 0.469 8.748 8.270 0.015 0.000 0.556 31 K N 2.493 122.896 120.400 0.006 0.000 2.546 31 K HA 0.350 4.671 4.320 0.002 0.000 0.264 31 K C -1.475 175.125 176.600 0.000 0.000 0.937 31 K CA -0.465 55.824 56.287 0.004 0.000 0.833 31 K CB 2.362 34.866 32.500 0.007 0.000 1.378 31 K HN 0.187 8.441 8.250 0.007 0.000 0.432 32 I N 3.683 124.251 120.570 -0.002 0.000 2.646 32 I HA 0.187 4.353 4.170 -0.005 0.000 0.265 32 I C -1.624 174.488 176.117 -0.008 0.000 1.350 32 I CA -0.377 60.919 61.300 -0.006 0.000 0.990 32 I CB 0.755 38.750 38.000 -0.009 0.000 1.352 32 I HN 0.262 8.471 8.210 -0.002 0.000 0.509 33 I N 5.087 125.654 120.570 -0.006 0.000 2.366 33 I HA 0.144 4.309 4.170 -0.008 0.000 0.302 33 I C -1.178 174.932 176.117 -0.013 0.000 1.194 33 I CA -0.066 61.230 61.300 -0.008 0.000 1.667 33 I CB -1.833 36.164 38.000 -0.005 0.000 1.501 33 I HN 0.333 8.541 8.210 -0.004 0.000 0.776 34 L N 6.440 127.653 121.223 -0.017 0.000 2.291 34 L HA -0.202 4.122 4.340 -0.027 0.000 0.214 34 L C 1.142 177.997 176.870 -0.025 0.000 1.120 34 L CA 2.098 56.923 54.840 -0.025 0.000 0.799 34 L CB 0.152 42.192 42.059 -0.032 0.000 0.925 34 L HN -0.114 8.073 8.230 -0.016 0.033 0.446 35 S N -2.892 112.797 115.700 -0.019 0.000 2.440 35 S HA -0.326 4.132 4.470 -0.019 0.000 0.238 35 S C 0.462 175.053 174.600 -0.016 0.000 1.010 35 S CA 2.614 60.804 58.200 -0.017 0.000 0.972 35 S CB -0.504 62.688 63.200 -0.013 0.000 0.774 35 S HN 0.027 8.296 8.310 -0.016 0.031 0.501 36 D N 0.915 121.307 120.400 -0.014 0.000 2.584 36 D HA 0.029 4.662 4.640 -0.011 0.000 0.254 36 D C 1.409 177.700 176.300 -0.015 0.000 1.085 36 D CA 1.680 55.672 54.000 -0.012 0.000 0.971 36 D CB 0.720 41.515 40.800 -0.008 0.000 1.103 36 D HN -0.694 7.623 8.370 -0.014 0.044 0.453 37 E N -1.602 118.589 120.200 -0.016 0.000 2.106 37 E HA -0.174 4.167 4.350 -0.014 0.000 0.192 37 E C 1.409 177.992 176.600 -0.027 0.000 0.984 37 E CA 1.102 57.492 56.400 -0.018 0.000 0.806 37 E CB 0.836 30.527 29.700 -0.015 0.000 0.750 37 E HN -0.605 7.747 8.360 -0.014 0.000 0.458 38 G N -0.875 107.905 108.800 -0.034 0.000 2.212 38 G HA2 -0.379 3.661 3.960 -0.049 0.000 0.267 38 G HA3 -0.379 3.555 3.960 -0.042 0.000 0.267 38 G C -1.121 173.738 174.900 -0.067 0.000 1.002 38 G CA 0.681 45.753 45.100 -0.047 0.000 0.729 38 G HN -0.112 8.053 8.290 -0.029 0.107 0.517 39 K N -1.277 119.085 120.400 -0.062 0.000 2.764 39 K HA 0.154 4.398 4.320 -0.128 0.000 0.239 39 K C -1.613 174.951 176.600 -0.060 0.000 1.048 39 K CA -0.390 55.849 56.287 -0.080 0.000 1.057 39 K CB 1.072 33.541 32.500 -0.052 0.000 1.251 39 K HN -0.114 8.055 8.250 -0.046 0.053 0.524 40 M N 3.125 122.675 119.600 -0.082 0.000 2.060 40 M HA 0.182 4.662 4.480 -0.001 0.000 0.231 40 M C -1.553 174.743 176.300 -0.008 0.000 0.936 40 M CA -0.229 55.053 55.300 -0.030 0.000 0.981 40 M CB 0.627 33.213 32.600 -0.024 0.000 2.216 40 M HN -0.158 8.052 8.290 -0.134 0.000 0.399 41 Y N 2.404 122.690 120.300 -0.024 0.000 2.158 41 Y HA 0.011 4.550 4.550 -0.019 0.000 0.365 41 Y C 0.833 176.713 175.900 -0.033 0.000 1.301 41 Y CA -0.330 57.756 58.100 -0.024 0.000 1.735 41 Y CB 0.858 39.305 38.460 -0.020 0.000 1.509 41 Y HN -0.250 8.110 8.280 0.132 0.000 0.657 42 G N -2.036 106.926 108.800 0.270 0.000 2.321 42 G HA2 -0.137 3.868 3.960 0.075 0.000 0.237 42 G HA3 -0.137 3.845 3.960 0.036 0.000 0.237 42 G C 0.650 175.556 174.900 0.010 0.000 1.282 42 G CA -0.123 45.026 45.100 0.081 0.000 0.886 42 G HN 0.341 8.875 8.290 0.408 0.000 0.528 43 R N 3.506 123.990 120.500 -0.028 0.000 2.159 43 R HA -0.457 3.820 4.340 -0.106 0.000 0.237 43 R C 1.737 177.965 176.300 -0.121 0.000 1.131 43 R CA 3.167 59.211 56.100 -0.094 0.000 0.982 43 R CB 0.099 30.335 30.300 -0.107 0.000 0.868 43 R HN 0.368 8.629 8.270 -0.015 0.000 0.453 44 N N -1.148 117.503 118.700 -0.081 0.000 2.258 44 N HA -0.235 4.450 4.740 -0.092 0.000 0.187 44 N C 1.407 176.868 175.510 -0.082 0.000 1.012 44 N CA 2.854 55.856 53.050 -0.080 0.000 0.870 44 N CB -0.636 37.818 38.487 -0.056 0.000 0.977 44 N HN 0.304 8.613 8.380 -0.057 0.037 0.434 45 E N -0.654 119.501 120.200 -0.075 0.000 2.274 45 E HA -0.232 4.086 4.350 -0.054 0.000 0.194 45 E C 2.194 178.763 176.600 -0.052 0.000 0.996 45 E CA 2.175 58.540 56.400 -0.058 0.000 0.840 45 E CB -0.045 29.627 29.700 -0.048 0.000 0.772 45 E HN -0.232 7.937 8.360 -0.069 0.150 0.491 46 L N -0.834 120.323 121.223 -0.110 0.000 2.179 46 L HA -0.217 4.082 4.340 -0.067 0.000 0.208 46 L C 1.449 178.254 176.870 -0.109 0.000 1.096 46 L CA 2.613 57.355 54.840 -0.164 0.000 0.779 46 L CB 0.379 42.211 42.059 -0.378 0.000 0.922 46 L HN 0.090 8.058 8.230 -0.133 0.182 0.443 47 I N -4.507 115.985 120.570 -0.131 0.000 2.500 47 I HA -0.273 4.017 4.170 0.199 0.000 0.252 47 I C 1.475 177.611 176.117 0.031 0.000 1.142 47 I CA 1.295 62.596 61.300 0.001 0.000 1.451 47 I CB -1.935 36.010 38.000 -0.092 0.000 1.093 47 I HN -0.726 7.382 8.210 -0.171 0.000 0.430 48 A N 0.304 123.123 122.820 -0.003 0.000 2.016 48 A HA -0.179 4.149 4.320 0.013 0.000 0.217 48 A C 1.871 179.493 177.584 0.063 0.000 1.162 48 A CA 2.376 54.425 52.037 0.020 0.000 0.662 48 A CB -0.267 18.735 19.000 0.003 0.000 0.812 48 A HN -0.289 7.841 8.150 -0.033 0.000 0.450 49 R N -1.827 118.715 120.500 0.071 0.000 2.148 49 R HA -0.299 4.068 4.340 0.044 0.000 0.227 49 R C 2.073 178.436 176.300 0.105 0.000 1.103 49 R CA 2.901 59.044 56.100 0.071 0.000 0.983 49 R CB -0.090 30.244 30.300 0.058 0.000 0.874 49 R HN -0.474 7.711 8.270 0.054 0.117 0.451 50 Y N 0.262 120.599 120.300 0.062 0.000 2.133 50 Y HA -0.338 4.250 4.550 0.063 0.000 0.287 50 Y C 1.721 177.641 175.900 0.034 0.000 1.134 50 Y CA 3.798 61.937 58.100 0.066 0.000 1.133 50 Y CB 0.199 38.723 38.460 0.107 0.000 0.987 50 Y HN -0.922 7.410 8.280 0.296 0.126 0.502 51 I N -5.067 115.672 120.570 0.281 0.000 2.454 51 I HA -0.576 3.742 4.170 0.246 0.000 0.254 51 I C 1.476 177.657 176.117 0.106 0.000 1.156 51 I CA 3.086 64.505 61.300 0.198 0.000 1.433 51 I CB -0.646 37.462 38.000 0.179 0.000 1.082 51 I HN -0.699 7.672 8.210 0.267 0.000 0.432 52 K N -0.902 119.542 120.400 0.073 0.000 2.217 52 K HA -0.170 4.173 4.320 0.040 0.000 0.202 52 K C 1.419 178.017 176.600 -0.002 0.000 1.051 52 K CA 1.888 58.195 56.287 0.034 0.000 0.952 52 K CB -0.050 32.467 32.500 0.029 0.000 0.736 52 K HN -0.403 7.778 8.250 0.089 0.122 0.453 53 L N -3.003 118.197 121.223 -0.038 0.000 2.446 53 L HA -0.156 4.146 4.340 -0.063 0.000 0.219 53 L C 1.782 178.595 176.870 -0.094 0.000 1.116 53 L CA 1.186 55.971 54.840 -0.091 0.000 0.844 53 L CB 0.015 41.969 42.059 -0.174 0.000 0.970 53 L HN -0.521 7.540 8.230 -0.032 0.150 0.457 54 R N -0.925 119.541 120.500 -0.057 0.000 2.097 54 R HA -0.269 4.040 4.340 -0.051 0.000 0.236 54 R C 0.791 177.081 176.300 -0.016 0.000 1.135 54 R CA 2.733 58.821 56.100 -0.020 0.000 0.934 54 R CB 0.340 30.674 30.300 0.057 0.000 0.846 54 R HN -0.637 7.458 8.270 -0.024 0.160 0.431 55 T N -4.497 110.053 114.554 -0.006 0.000 4.278 55 T HA 0.073 4.412 4.350 -0.018 0.000 0.319 55 T C -0.755 173.938 174.700 -0.012 0.000 0.904 55 T CA 0.161 62.254 62.100 -0.012 0.000 0.952 55 T CB 0.338 69.200 68.868 -0.010 0.000 1.093 55 T HN -0.402 7.840 8.240 0.004 0.000 0.464 56 G N 1.727 110.522 108.800 -0.008 0.000 2.180 56 G HA2 -0.523 3.556 3.960 -0.002 0.000 0.263 56 G HA3 -0.523 3.431 3.960 -0.010 0.000 0.263 56 G C -0.243 174.655 174.900 -0.004 0.000 0.989 56 G CA 1.231 46.328 45.100 -0.006 0.000 0.692 56 G HN -0.515 7.770 8.290 -0.009 0.000 0.526 57 K N -0.954 119.446 120.400 -0.000 0.000 2.386 57 K HA 0.073 4.375 4.320 -0.030 0.000 0.249 57 K C 0.332 176.941 176.600 0.015 0.000 1.055 57 K CA -0.273 56.007 56.287 -0.011 0.000 0.930 57 K CB 0.404 32.892 32.500 -0.020 0.000 1.230 57 K HN -0.373 7.818 8.250 0.005 0.062 0.507 58 T N -0.466 114.093 114.554 0.008 0.000 2.636 58 T HA -0.260 4.118 4.350 0.046 0.000 0.348 58 T C -0.728 174.039 174.700 0.113 0.000 1.076 58 T CA 2.088 64.222 62.100 0.056 0.000 1.064 58 T CB 0.451 69.357 68.868 0.063 0.000 0.995 58 T HN 0.024 8.241 8.240 -0.038 0.000 0.547 59 R N 0.375 120.958 120.500 0.139 0.000 2.797 59 R HA 0.212 4.664 4.340 0.187 0.000 0.230 59 R C -1.412 174.986 176.300 0.162 0.000 1.591 59 R CA -1.124 55.065 56.100 0.148 0.000 1.501 59 R CB -0.373 29.978 30.300 0.086 0.000 1.524 59 R HN 0.120 8.469 8.270 0.131 0.000 0.711 60 T N 0.299 115.019 114.554 0.276 0.000 2.940 60 T HA 0.036 4.502 4.350 0.194 0.000 0.309 60 T C -0.310 174.494 174.700 0.173 0.000 1.056 60 T CA 0.348 62.613 62.100 0.274 0.000 1.137 60 T CB 0.844 69.980 68.868 0.447 0.000 0.976 60 T HN -0.129 8.342 8.240 0.385 0.000 0.547 61 R N 1.660 122.226 120.500 0.109 0.000 2.225 61 R HA 0.093 4.434 4.340 0.001 0.000 0.194 61 R C 1.829 178.161 176.300 0.052 0.000 0.949 61 R CA 1.670 57.794 56.100 0.040 0.000 1.088 61 R CB 0.071 30.378 30.300 0.010 0.000 1.106 61 R HN 0.236 8.574 8.270 0.113 0.000 0.566 62 K N 0.898 121.346 120.400 0.081 0.000 2.155 62 K HA -0.154 4.197 4.320 0.052 0.000 0.203 62 K C 2.626 179.300 176.600 0.123 0.000 1.052 62 K CA 3.171 59.504 56.287 0.077 0.000 0.948 62 K CB -0.698 31.838 32.500 0.062 0.000 0.728 62 K HN 0.128 8.431 8.250 0.089 0.000 0.448 63 Q N -2.102 117.826 119.800 0.213 0.000 2.187 63 Q HA -0.187 4.295 4.340 0.236 0.000 0.199 63 Q C 1.433 177.700 176.000 0.444 0.000 0.957 63 Q CA 3.247 59.257 55.803 0.344 0.000 0.857 63 Q CB -0.084 28.916 28.738 0.436 0.000 0.929 63 Q HN 0.196 8.579 8.270 0.225 0.023 0.453 64 V N -3.122 116.901 119.914 0.182 0.000 2.951 64 V HA -0.208 3.775 4.120 -0.228 0.000 0.255 64 V C 1.542 177.628 176.094 -0.014 0.000 1.088 64 V CA 2.368 64.572 62.300 -0.159 0.000 1.109 64 V CB -0.533 31.010 31.823 -0.466 0.000 0.724 64 V HN -0.054 8.140 8.190 0.161 0.093 0.471 65 S N -0.485 115.239 115.700 0.039 0.000 2.439 65 S HA -0.161 4.316 4.470 0.012 0.000 0.224 65 S C 1.827 176.468 174.600 0.070 0.000 1.029 65 S CA 3.203 61.424 58.200 0.035 0.000 0.946 65 S CB 0.181 63.393 63.200 0.021 0.000 0.797 65 S HN -0.528 7.676 8.310 0.063 0.144 0.504 66 S N 2.596 118.357 115.700 0.101 0.000 2.406 66 S HA -0.282 4.223 4.470 0.059 0.000 0.228 66 S C 1.767 176.435 174.600 0.113 0.000 1.020 66 S CA 3.307 61.561 58.200 0.089 0.000 0.965 66 S CB 0.006 63.256 63.200 0.083 0.000 0.798 66 S HN -0.572 7.809 8.310 0.118 0.000 0.488 67 H N 2.174 121.294 119.070 0.084 0.000 2.389 67 H HA -0.188 4.420 4.556 0.087 0.000 0.299 67 H C 2.222 177.577 175.328 0.045 0.000 1.081 67 H CA 3.312 59.413 56.048 0.088 0.000 1.345 67 H CB 0.306 30.159 29.762 0.153 0.000 1.393 67 H HN -0.688 7.741 8.280 0.279 0.019 0.520 68 I N -1.817 118.872 120.570 0.199 0.000 2.546 68 I HA -0.463 3.788 4.170 0.135 0.000 0.255 68 I C 1.559 177.724 176.117 0.081 0.000 1.163 68 I CA 3.159 64.528 61.300 0.115 0.000 1.457 68 I CB -0.214 37.818 38.000 0.054 0.000 1.092 68 I HN -0.793 7.430 8.210 0.168 0.088 0.434 69 Q N -1.236 118.604 119.800 0.066 0.000 2.230 69 Q HA -0.247 4.113 4.340 0.033 0.000 0.202 69 Q C 2.498 178.516 176.000 0.029 0.000 0.963 69 Q CA 3.072 58.898 55.803 0.038 0.000 0.866 69 Q CB -0.008 28.748 28.738 0.029 0.000 0.931 69 Q HN -0.568 7.625 8.270 0.078 0.123 0.452 70 V N -0.159 119.771 119.914 0.027 0.000 2.667 70 V HA -0.384 3.731 4.120 -0.009 0.000 0.252 70 V C 1.628 177.733 176.094 0.017 0.000 1.065 70 V CA 3.820 66.118 62.300 -0.003 0.000 1.083 70 V CB -0.324 31.457 31.823 -0.069 0.000 0.692 70 V HN -0.589 7.494 8.190 0.045 0.133 0.468 71 L N -1.063 120.192 121.223 0.053 0.000 2.217 71 L HA -0.281 4.089 4.340 0.050 0.000 0.211 71 L C 1.147 178.037 176.870 0.034 0.000 1.107 71 L CA 2.525 57.399 54.840 0.055 0.000 0.783 71 L CB -0.527 41.580 42.059 0.079 0.000 0.919 71 L HN -0.773 7.378 8.230 0.078 0.126 0.442 72 A N -1.815 121.023 122.820 0.030 0.000 2.014 72 A HA -0.253 4.079 4.320 0.020 0.000 0.218 72 A C 2.004 179.597 177.584 0.014 0.000 1.163 72 A CA 3.130 55.179 52.037 0.020 0.000 0.652 72 A CB -0.669 18.342 19.000 0.019 0.000 0.808 72 A HN -0.551 7.493 8.150 0.034 0.126 0.449 73 R N -3.982 116.525 120.500 0.011 0.000 2.148 73 R HA -0.243 4.100 4.340 0.005 0.000 0.223 73 R C 1.713 178.016 176.300 0.006 0.000 1.088 73 R CA 2.867 58.971 56.100 0.006 0.000 0.985 73 R CB -0.348 29.952 30.300 0.000 0.000 0.880 73 R HN -0.609 7.532 8.270 0.013 0.137 0.451 74 R N -1.874 118.632 120.500 0.009 0.000 2.115 74 R HA -0.194 4.149 4.340 0.006 0.000 0.226 74 R C 1.868 178.173 176.300 0.009 0.000 1.100 74 R CA 2.469 58.575 56.100 0.009 0.000 0.980 74 R CB -0.511 29.797 30.300 0.014 0.000 0.875 74 R HN -0.585 7.558 8.270 0.013 0.134 0.445 75 K N -2.762 117.644 120.400 0.011 0.000 2.228 75 K HA -0.092 4.233 4.320 0.009 0.000 0.202 75 K C 1.835 178.439 176.600 0.007 0.000 1.051 75 K CA 2.702 58.995 56.287 0.009 0.000 0.960 75 K CB -0.226 32.281 32.500 0.011 0.000 0.743 75 K HN -0.578 7.555 8.250 0.013 0.124 0.458 76 S N -0.249 115.455 115.700 0.006 0.000 2.474 76 S HA -0.177 4.296 4.470 0.005 0.000 0.235 76 S C 0.341 174.943 174.600 0.004 0.000 0.997 76 S CA 2.538 60.741 58.200 0.005 0.000 0.949 76 S CB -0.109 63.094 63.200 0.004 0.000 0.766 76 S HN -0.477 7.705 8.310 0.007 0.132 0.517 77 R N -1.276 119.226 120.500 0.004 0.000 2.391 77 R HA 0.025 4.366 4.340 0.002 0.000 0.249 77 R C 0.145 176.447 176.300 0.003 0.000 0.957 77 R CA -0.049 56.052 56.100 0.003 0.000 1.093 77 R CB -0.379 29.923 30.300 0.002 0.000 1.156 77 R HN -0.886 7.227 8.270 0.005 0.160 0.526 78 D N -0.295 120.107 120.400 0.004 0.000 2.460 78 D HA 0.062 4.704 4.640 0.004 0.000 0.229 78 D C -0.789 175.513 176.300 0.003 0.000 1.170 78 D CA 0.228 54.230 54.000 0.004 0.000 0.827 78 D CB 0.707 41.510 40.800 0.004 0.000 0.973 78 D HN -0.626 7.642 8.370 0.004 0.104 0.496 79 L N 1.572 122.796 121.223 0.003 0.000 2.704 79 L HA -0.066 4.275 4.340 0.002 0.000 0.279 79 L C 0.084 176.955 176.870 0.002 0.000 1.147 79 L CA 0.417 55.258 54.840 0.002 0.000 0.994 79 L CB -0.079 41.981 42.059 0.002 0.000 1.332 79 L HN -0.417 7.713 8.230 0.002 0.101 0.471 80 V N 9.046 128.961 119.914 0.002 0.000 2.441 80 V HA 0.061 4.183 4.120 0.002 0.000 0.279 80 V C -0.842 175.253 176.094 0.002 0.000 0.990 80 V CA -1.256 61.045 62.300 0.002 0.000 1.116 80 V CB 0.715 32.539 31.823 0.002 0.000 0.977 80 V HN 0.041 8.232 8.190 0.002 0.000 0.470 81 P HA -0.054 4.367 4.420 0.001 0.000 0.230 81 P C -0.636 176.665 177.300 0.001 0.000 1.158 81 P CA 0.342 63.443 63.100 0.001 0.000 0.769 81 P CB 0.336 32.036 31.700 0.001 0.000 0.807 82 R N 0.000 120.501 120.500 0.001 0.000 2.786 82 R HA 0.000 4.341 4.340 0.001 0.000 0.208 82 R CA 0.000 56.101 56.100 0.001 0.000 0.921 82 R CB 0.000 30.301 30.300 0.001 0.000 0.687 82 R HN 0.000 8.207 8.270 0.001 0.063 0.535