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 1f53_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDHVPcRGGE NFLKIWSHSG GQQSVDcYAN RGRIDFGGWW VDKISTGNND DATA SEQUENCE LIYYDANGDS VRVDRWHDIT YPNRPPKVNS IEIL 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 I HA 0.000 4.295 4.170 0.208 0.000 0.288 1 I C 0.000 176.183 176.117 0.110 0.000 1.063 1 I CA 0.000 61.369 61.300 0.115 0.000 1.566 1 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 2 D N -0.256 120.237 120.400 0.154 0.000 2.639 2 D HA 0.153 4.848 4.640 0.092 0.000 0.271 2 D C -1.878 174.499 176.300 0.129 0.000 1.254 2 D CA -1.025 53.043 54.000 0.112 0.000 0.810 2 D CB 3.104 43.958 40.800 0.090 0.000 1.351 2 D HN -0.134 8.436 8.370 0.245 -0.053 0.427 3 H N 0.980 120.003 119.070 -0.078 0.000 2.552 3 H HA 0.107 4.603 4.556 -0.101 0.000 0.311 3 H C -0.660 174.522 175.328 -0.244 0.000 1.071 3 H CA 0.118 56.090 56.048 -0.126 0.000 1.307 3 H CB 0.616 30.318 29.762 -0.100 0.000 1.416 3 H HN 0.192 8.562 8.280 0.150 0.000 0.464 4 V N 0.838 120.494 119.914 -0.431 0.000 2.852 4 V HA 0.585 4.448 4.120 -0.429 0.000 0.300 4 V C -2.514 173.245 176.094 -0.559 0.000 1.205 4 V CA -3.311 58.613 62.300 -0.627 0.000 0.940 4 V CB 3.105 34.100 31.823 -1.379 0.000 1.047 4 V HN 0.085 7.991 8.190 -0.474 0.000 0.429 5 P HA 0.135 4.394 4.420 -0.269 0.000 0.232 5 P C -0.904 176.278 177.300 -0.197 0.000 1.738 5 P CA -0.665 62.283 63.100 -0.253 0.000 0.948 5 P CB -2.716 28.890 31.700 -0.155 0.000 1.943 6 c N -2.859 115.588 118.600 -0.256 0.000 0.168 6 c HA -0.390 4.190 4.570 0.016 0.000 0.017 6 c C 1.000 175.244 174.090 0.257 0.000 0.171 6 c CA -0.064 56.252 56.329 -0.022 0.000 0.499 6 c CB -0.919 41.558 42.510 -0.054 0.000 3.212 6 c HN 0.310 8.210 8.230 -0.414 0.081 1.118 7 R N 4.716 125.453 120.500 0.394 0.000 4.518 7 R HA -0.074 4.505 4.340 0.398 0.000 0.243 7 R C 0.930 177.284 176.300 0.091 0.000 1.720 7 R CA -0.247 56.017 56.100 0.273 0.000 1.526 7 R CB -1.948 28.333 30.300 -0.032 0.000 1.425 7 R HN 0.607 9.048 8.270 0.284 0.000 0.787 8 G N 2.147 110.994 108.800 0.078 0.000 2.179 8 G HA2 -0.279 3.699 3.960 0.030 0.000 0.260 8 G HA3 -0.279 3.699 3.960 0.030 0.000 0.260 8 G C -0.503 174.415 174.900 0.029 0.000 0.977 8 G CA 0.281 45.404 45.100 0.037 0.000 0.641 8 G HN -0.233 8.042 8.290 0.091 0.069 0.533 9 G N -3.372 105.448 108.800 0.034 0.000 2.173 9 G HA2 -0.286 3.700 3.960 0.043 0.000 0.174 9 G HA3 -0.286 3.696 3.960 0.037 0.000 0.174 9 G C -0.851 174.064 174.900 0.025 0.000 1.025 9 G CA -0.216 44.905 45.100 0.035 0.000 0.706 9 G HN -0.187 8.116 8.290 0.049 0.016 0.499 10 E N -1.485 118.718 120.200 0.005 0.000 3.923 10 E HA 0.064 4.403 4.350 -0.018 0.000 0.169 10 E C -1.946 174.610 176.600 -0.072 0.000 1.035 10 E CA -0.124 56.263 56.400 -0.021 0.000 1.513 10 E CB 0.524 30.220 29.700 -0.006 0.000 1.154 10 E HN -0.243 8.124 8.360 0.011 0.000 0.396 11 N N -2.564 116.076 118.700 -0.100 0.000 3.267 11 N HA 0.029 4.589 4.740 -0.299 0.000 0.355 11 N C -1.511 173.926 175.510 -0.122 0.000 1.328 11 N CA -0.238 52.689 53.050 -0.206 0.000 0.849 11 N CB 0.961 39.298 38.487 -0.249 0.000 1.999 11 N HN -0.459 7.889 8.380 -0.054 0.000 0.396 12 F N -3.645 116.176 119.950 -0.215 0.000 1.374 12 F HA -0.351 4.052 4.527 -0.206 0.000 0.067 12 F C -2.143 173.462 175.800 -0.326 0.000 0.131 12 F CA 1.843 59.702 58.000 -0.235 0.000 0.284 12 F CB -0.013 38.868 39.000 -0.198 0.000 0.721 12 F HN -0.124 7.894 8.300 -0.471 0.000 0.665 13 L N -2.149 118.973 121.223 -0.169 0.000 2.322 13 L HA 0.299 4.448 4.340 -0.317 0.000 0.281 13 L C -0.742 175.785 176.870 -0.571 0.000 1.014 13 L CA -1.474 53.069 54.840 -0.495 0.000 0.815 13 L CB 0.410 41.904 42.059 -0.942 0.000 1.247 13 L HN -0.271 7.875 8.230 -0.141 0.000 0.421 14 K N 3.901 124.134 120.400 -0.279 0.000 2.397 14 K HA 0.634 4.918 4.320 -0.333 -0.163 0.253 14 K C -1.979 174.656 176.600 0.060 0.000 0.932 14 K CA -1.181 54.985 56.287 -0.201 0.000 0.795 14 K CB 3.959 36.401 32.500 -0.096 0.000 1.159 14 K HN 0.266 8.426 8.250 -0.150 0.000 0.424 15 I N 2.557 123.135 120.570 0.013 0.000 2.545 15 I HA 0.309 4.805 4.170 0.543 0.000 0.292 15 I C -1.944 174.293 176.117 0.200 0.000 1.040 15 I CA -1.963 59.540 61.300 0.339 0.000 1.068 15 I CB 3.382 41.683 38.000 0.503 0.000 1.251 15 I HN 1.188 9.202 8.210 -0.122 0.122 0.424 16 W N 5.585 126.944 121.300 0.097 0.000 2.357 16 W HA 0.174 4.899 4.660 0.108 0.000 0.317 16 W C -0.668 175.931 176.519 0.134 0.000 1.101 16 W CA -1.104 56.305 57.345 0.106 0.000 1.380 16 W CB 0.475 29.981 29.460 0.076 0.000 1.266 16 W HN 1.295 9.903 8.180 0.950 0.142 0.419 17 S N 3.777 119.645 115.700 0.280 0.000 2.449 17 S HA 0.214 4.864 4.470 0.214 -0.052 0.310 17 S C -1.643 173.383 174.600 0.710 0.000 1.096 17 S CA -1.287 57.131 58.200 0.363 0.000 1.095 17 S CB 1.583 64.921 63.200 0.230 0.000 1.007 17 S HN 0.787 9.092 8.310 0.169 0.106 0.474 18 H N 6.718 126.040 119.070 0.421 0.000 2.505 18 H HA 0.473 5.275 4.556 0.411 0.000 0.338 18 H C -1.286 174.086 175.328 0.073 0.000 1.057 18 H CA -1.318 54.923 56.048 0.321 0.000 1.202 18 H CB 2.360 32.274 29.762 0.255 0.000 1.466 18 H HN 0.105 8.586 8.280 0.420 0.050 0.499 19 S N 5.290 120.754 115.700 -0.394 0.000 2.688 19 S HA -0.070 3.844 4.470 -0.926 0.000 0.269 19 S C -0.964 173.150 174.600 -0.810 0.000 1.060 19 S CA 0.017 57.627 58.200 -0.983 0.000 0.844 19 S CB 1.682 63.986 63.200 -1.494 0.000 1.095 19 S HN -0.286 8.119 8.310 0.158 0.000 0.466 20 G N 0.657 109.057 108.800 -0.667 0.000 2.702 20 G HA2 -0.395 3.384 3.960 -0.302 0.000 0.342 20 G HA3 -0.395 3.454 3.960 -0.185 0.000 0.342 20 G C 1.025 175.875 174.900 -0.083 0.000 1.258 20 G CA 0.952 45.875 45.100 -0.295 0.000 0.990 20 G HN 0.135 7.913 8.290 -0.854 0.000 0.548 21 G N 0.932 109.784 108.800 0.087 0.000 2.957 21 G HA2 -0.279 3.731 3.960 0.084 0.000 0.207 21 G HA3 -0.279 3.798 3.960 0.195 0.000 0.207 21 G C -0.741 174.258 174.900 0.166 0.000 1.389 21 G CA 1.547 46.730 45.100 0.138 0.000 0.796 21 G HN 0.385 8.769 8.290 0.156 0.000 0.704 22 Q N -2.357 117.601 119.800 0.264 0.000 2.943 22 Q HA 0.127 4.650 4.340 0.306 0.000 0.341 22 Q C -1.102 175.124 176.000 0.377 0.000 0.858 22 Q CA -1.593 54.368 55.803 0.263 0.000 0.804 22 Q CB 1.583 30.400 28.738 0.132 0.000 1.399 22 Q HN -0.205 8.265 8.270 0.334 0.000 0.511 23 Q N -0.054 119.814 119.800 0.114 0.000 2.421 23 Q HA -0.174 4.512 4.340 0.383 -0.117 0.255 23 Q C -0.457 175.669 176.000 0.210 0.000 1.013 23 Q CA 0.761 56.661 55.803 0.161 0.000 0.895 23 Q CB 1.002 29.690 28.738 -0.084 0.000 1.271 23 Q HN 0.266 8.490 8.270 -0.077 0.000 0.460 24 S N -0.211 115.617 115.700 0.214 0.000 2.586 24 S HA 0.105 4.560 4.470 -0.025 0.000 0.296 24 S C -2.818 171.707 174.600 -0.125 0.000 1.120 24 S CA -0.035 58.179 58.200 0.024 0.000 0.927 24 S CB 1.950 65.166 63.200 0.028 0.000 1.114 24 S HN 0.269 8.760 8.310 0.302 0.000 0.453 25 V N 6.036 125.703 119.914 -0.411 0.000 2.406 25 V HA 0.666 4.584 4.120 -0.569 -0.140 0.272 25 V C -1.178 174.649 176.094 -0.445 0.000 1.043 25 V CA -1.273 60.580 62.300 -0.745 0.000 0.915 25 V CB 0.842 31.600 31.823 -1.775 0.000 0.988 25 V HN 0.427 8.383 8.190 -0.392 0.000 0.466 26 D N 8.399 128.668 120.400 -0.218 0.000 2.255 26 D HA 0.090 4.612 4.640 -0.197 0.000 0.249 26 D C -1.741 174.490 176.300 -0.115 0.000 1.078 26 D CA -0.631 53.297 54.000 -0.121 0.000 0.896 26 D CB 2.943 43.779 40.800 0.060 0.000 1.194 26 D HN 0.747 8.977 8.370 -0.092 0.085 0.429 27 c N 3.622 122.112 118.600 -0.184 0.000 2.346 27 c HA 0.963 5.529 4.570 -0.384 -0.227 0.326 27 c C -1.100 172.822 174.090 -0.280 0.000 1.224 27 c CA -1.696 54.455 56.329 -0.296 0.000 1.408 27 c CB 1.006 43.312 42.510 -0.340 0.000 2.089 27 c HN 0.442 8.530 8.230 -0.235 0.000 0.456 28 Y N 3.963 124.086 120.300 -0.295 0.000 2.968 28 Y HA 0.967 5.420 4.550 -0.370 -0.125 0.316 28 Y C -2.573 173.191 175.900 -0.226 0.000 1.359 28 Y CA -3.234 54.695 58.100 -0.284 0.000 1.107 28 Y CB 1.715 40.059 38.460 -0.192 0.000 1.374 28 Y HN 0.021 7.549 8.280 -1.253 0.000 0.621 29 A N -2.006 120.836 122.820 0.037 0.000 2.566 29 A HA 0.332 4.738 4.320 0.143 0.000 0.292 29 A C -2.123 175.574 177.584 0.189 0.000 1.112 29 A CA -0.984 51.114 52.037 0.101 0.000 0.707 29 A CB 2.857 21.897 19.000 0.067 0.000 1.302 29 A HN -0.013 8.253 8.150 0.189 -0.003 0.409 30 N N -3.439 115.376 118.700 0.192 0.000 5.393 30 N HA -0.333 4.487 4.740 0.135 0.000 0.330 30 N C -1.337 174.270 175.510 0.161 0.000 0.915 30 N CA 1.254 54.396 53.050 0.153 0.000 1.070 30 N CB -0.386 38.182 38.487 0.134 0.000 0.848 30 N HN 0.222 8.739 8.380 0.228 0.000 0.486 31 R N -2.939 117.643 120.500 0.136 0.000 2.832 31 R HA 0.496 4.938 4.340 0.169 0.000 0.271 31 R C -1.093 175.273 176.300 0.110 0.000 0.996 31 R CA -1.098 55.084 56.100 0.137 0.000 0.977 31 R CB 2.514 32.883 30.300 0.117 0.000 1.168 31 R HN 0.251 8.591 8.270 0.116 0.000 0.482 32 G N -0.051 108.810 108.800 0.101 0.000 2.359 32 G HA2 -0.116 3.884 3.960 0.067 0.000 0.314 32 G HA3 -0.116 3.941 3.960 0.051 -0.067 0.314 32 G C -2.934 171.993 174.900 0.045 0.000 1.364 32 G CA 0.016 45.155 45.100 0.066 0.000 0.978 32 G HN 0.743 9.058 8.290 0.121 0.047 0.615 33 R N -0.312 120.206 120.500 0.030 0.000 2.407 33 R HA 0.396 4.911 4.340 0.034 -0.155 0.303 33 R C -1.693 174.570 176.300 -0.061 0.000 0.981 33 R CA -1.086 55.026 56.100 0.020 0.000 0.905 33 R CB 1.683 32.027 30.300 0.073 0.000 1.099 33 R HN 0.130 8.419 8.270 0.032 0.000 0.459 34 I N 4.152 124.635 120.570 -0.144 0.000 2.497 34 I HA 0.168 4.253 4.170 -0.141 0.000 0.284 34 I C -1.345 174.647 176.117 -0.208 0.000 1.060 34 I CA -1.472 59.699 61.300 -0.214 0.000 1.071 34 I CB 2.908 40.680 38.000 -0.380 0.000 1.216 34 I HN -0.182 7.821 8.210 -0.149 0.117 0.442 35 D N 8.731 129.073 120.400 -0.096 0.000 2.629 35 D HA -0.262 4.404 4.640 0.042 0.000 0.228 35 D C -0.774 175.528 176.300 0.003 0.000 1.127 35 D CA 1.931 55.927 54.000 -0.007 0.000 0.855 35 D CB 0.192 40.999 40.800 0.012 0.000 1.180 35 D HN 0.363 8.686 8.370 -0.078 0.000 0.484 36 F N 4.524 124.513 119.950 0.065 0.000 2.383 36 F HA 0.047 4.577 4.527 0.005 0.000 0.287 36 F C 0.863 176.802 175.800 0.232 0.000 1.069 36 F CA 0.022 58.082 58.000 0.100 0.000 1.402 36 F CB 1.568 40.664 39.000 0.159 0.000 1.116 36 F HN -0.381 7.999 8.300 0.311 0.106 0.549 37 G N -4.396 104.700 108.800 0.494 0.000 2.613 37 G HA2 -0.133 4.024 3.960 0.328 0.000 0.199 37 G HA3 -0.133 4.251 3.960 0.707 0.000 0.199 37 G C 0.168 175.275 174.900 0.346 0.000 0.991 37 G CA -0.139 45.240 45.100 0.466 0.000 0.756 37 G HN -0.760 7.772 8.290 0.404 0.000 0.515 38 G N -0.515 108.463 108.800 0.297 0.000 2.136 38 G HA2 -0.319 3.760 3.960 0.136 0.000 0.242 38 G HA3 -0.319 3.747 3.960 0.178 0.000 0.242 38 G C -0.926 174.100 174.900 0.210 0.000 0.989 38 G CA 0.025 45.240 45.100 0.191 0.000 0.682 38 G HN -0.499 7.996 8.290 0.342 0.000 0.522 39 W N -2.536 118.730 121.300 -0.056 0.000 2.087 39 W HA -0.017 4.507 4.660 -0.228 0.000 0.286 39 W C -2.796 173.410 176.519 -0.523 0.000 1.068 39 W CA -0.676 56.499 57.345 -0.284 0.000 0.857 39 W CB 1.147 30.391 29.460 -0.359 0.000 0.612 39 W HN -0.843 7.462 8.180 0.278 0.042 0.231 40 W N 3.467 124.681 121.300 -0.143 0.000 1.328 40 W HA 0.167 4.976 4.660 0.049 -0.120 0.320 40 W C -2.437 173.810 176.519 -0.454 0.000 0.959 40 W CA -0.176 57.035 57.345 -0.225 0.000 1.207 40 W CB 1.598 30.844 29.460 -0.357 0.000 1.304 40 W HN -0.335 7.708 8.180 -0.228 0.000 0.408 41 V N -0.051 119.842 119.914 -0.036 0.000 3.130 41 V HA 0.477 4.759 4.120 0.043 -0.136 0.310 41 V C -1.547 174.685 176.094 0.231 0.000 1.158 41 V CA -2.199 60.126 62.300 0.042 0.000 1.029 41 V CB 3.434 35.214 31.823 -0.072 0.000 1.057 41 V HN -0.646 7.495 8.190 -0.072 0.006 0.436 42 D N 2.282 122.868 120.400 0.311 0.000 3.042 42 D HA 0.033 4.823 4.640 0.249 0.000 0.512 42 D C -2.199 174.232 176.300 0.218 0.000 0.886 42 D CA 0.481 54.660 54.000 0.297 0.000 1.043 42 D CB 1.953 42.977 40.800 0.374 0.000 1.677 42 D HN 0.438 9.008 8.370 0.334 0.000 0.301 43 K N -4.812 115.738 120.400 0.249 0.000 3.529 43 K HA -0.018 4.355 4.320 -0.102 -0.114 0.412 43 K C -3.086 173.641 176.600 0.212 0.000 1.132 43 K CA 0.241 56.531 56.287 0.005 0.000 0.912 43 K CB 1.398 33.616 32.500 -0.470 0.000 1.396 43 K HN -0.505 7.948 8.250 0.338 0.000 0.478 44 I N 0.415 121.001 120.570 0.026 0.000 2.692 44 I HA 0.171 4.735 4.170 0.515 -0.084 0.293 44 I C -2.601 173.582 176.117 0.110 0.000 1.200 44 I CA 0.136 61.553 61.300 0.194 0.000 1.036 44 I CB 5.068 43.026 38.000 -0.069 0.000 1.258 44 I HN 0.601 8.709 8.210 -0.171 0.000 0.421 45 S N 4.775 120.672 115.700 0.329 0.000 2.252 45 S HA 0.508 5.002 4.470 0.040 0.000 0.180 45 S C 0.340 174.976 174.600 0.059 0.000 1.534 45 S CA -1.546 56.756 58.200 0.171 0.000 1.141 45 S CB 0.534 63.959 63.200 0.376 0.000 1.122 45 S HN 1.339 9.841 8.310 0.540 0.132 0.475 46 T N 4.047 118.628 114.554 0.044 0.000 4.309 46 T HA 0.166 4.483 4.350 -0.055 0.000 0.242 46 T C -0.209 174.412 174.700 -0.131 0.000 1.142 46 T CA -0.623 61.476 62.100 -0.003 0.000 1.042 46 T CB -1.245 67.702 68.868 0.131 0.000 1.366 46 T HN 0.039 8.330 8.240 0.085 0.000 0.942 47 G N 1.776 110.385 108.800 -0.318 0.000 3.717 47 G HA2 0.025 3.674 3.960 -0.729 0.000 0.258 47 G HA3 0.025 3.579 3.960 -0.677 0.000 0.258 47 G C -2.189 171.849 174.900 -1.437 0.000 1.088 47 G CA -0.522 44.107 45.100 -0.785 0.000 1.737 47 G HN 0.004 8.088 8.290 -0.236 0.064 0.648 48 N N -1.030 116.967 118.700 -1.172 0.000 2.226 48 N HA -0.073 3.253 4.740 -2.357 0.000 0.244 48 N C -2.796 172.606 175.510 -0.180 0.000 1.449 48 N CA 0.760 53.148 53.050 -1.104 0.000 1.568 48 N CB 0.713 38.793 38.487 -0.679 0.000 1.272 48 N HN -0.419 7.564 8.380 -0.596 0.039 0.782 49 N N -1.851 116.833 118.700 -0.026 0.000 2.636 49 N HA 0.096 4.941 4.740 0.176 0.000 0.261 49 N C -2.549 173.068 175.510 0.180 0.000 1.195 49 N CA 0.108 53.233 53.050 0.125 0.000 0.902 49 N CB 3.647 42.186 38.487 0.087 0.000 1.627 49 N HN -0.777 7.551 8.380 -0.087 0.000 0.491 50 D N 2.070 122.585 120.400 0.193 0.000 2.455 50 D HA 0.000 4.878 4.640 0.215 -0.109 0.234 50 D C -0.265 176.152 176.300 0.194 0.000 1.224 50 D CA 0.774 54.888 54.000 0.190 0.000 0.999 50 D CB -0.497 40.395 40.800 0.154 0.000 1.072 50 D HN 0.320 8.799 8.370 0.181 0.000 0.514 51 L N 3.404 124.775 121.223 0.247 0.000 2.349 51 L HA 0.330 4.840 4.340 0.283 0.000 0.275 51 L C -2.036 175.052 176.870 0.363 0.000 1.115 51 L CA -0.063 54.972 54.840 0.325 0.000 0.820 51 L CB 2.281 44.564 42.059 0.373 0.000 1.135 51 L HN -0.388 7.980 8.230 0.253 0.014 0.445 52 I N 4.645 125.388 120.570 0.288 0.000 2.410 52 I HA 0.465 4.862 4.170 -0.114 -0.295 0.286 52 I C -1.296 174.922 176.117 0.168 0.000 1.009 52 I CA -1.557 59.777 61.300 0.057 0.000 1.111 52 I CB 1.476 39.415 38.000 -0.102 0.000 1.262 52 I HN 0.075 8.393 8.210 0.269 0.053 0.443 53 Y N 2.519 122.808 120.300 -0.018 0.000 2.338 53 Y HA 0.539 5.388 4.550 0.174 -0.194 0.328 53 Y C 0.032 175.921 175.900 -0.019 0.000 0.965 53 Y CA -4.267 53.891 58.100 0.097 0.000 1.208 53 Y CB 0.420 39.045 38.460 0.275 0.000 1.132 53 Y HN 0.135 7.820 8.280 -0.873 0.071 0.469 54 Y N 5.250 125.619 120.300 0.116 0.000 2.783 54 Y HA -0.203 4.436 4.550 -0.039 -0.113 0.359 54 Y C -0.926 174.956 175.900 -0.030 0.000 1.220 54 Y CA 1.322 59.429 58.100 0.012 0.000 1.649 54 Y CB -1.771 36.709 38.460 0.032 0.000 1.273 54 Y HN 0.138 8.715 8.280 0.495 0.000 0.506 55 D N 4.570 124.935 120.400 -0.058 0.000 2.372 55 D HA -0.086 4.385 4.640 -0.282 0.000 0.243 55 D C 0.962 177.166 176.300 -0.160 0.000 1.297 55 D CA -0.140 53.719 54.000 -0.235 0.000 0.958 55 D CB 1.391 41.929 40.800 -0.436 0.000 1.114 55 D HN -0.503 7.696 8.370 -0.128 0.095 0.496 56 A N -0.675 121.992 122.820 -0.254 0.000 2.023 56 A HA -0.301 4.018 4.320 -0.163 -0.097 0.223 56 A C 0.511 178.045 177.584 -0.084 0.000 1.180 56 A CA 2.751 54.680 52.037 -0.180 0.000 0.659 56 A CB -0.271 18.590 19.000 -0.232 0.000 0.817 56 A HN 0.052 8.019 8.150 -0.389 -0.050 0.466 57 N N -2.952 115.702 118.700 -0.076 0.000 2.362 57 N HA -0.017 4.711 4.740 -0.020 0.000 0.211 57 N C 0.282 175.804 175.510 0.019 0.000 1.170 57 N CA -0.412 52.622 53.050 -0.026 0.000 0.828 57 N CB 0.162 38.630 38.487 -0.032 0.000 1.034 57 N HN -0.107 8.160 8.380 -0.116 0.043 0.475 58 G N 0.311 109.143 108.800 0.053 0.000 2.337 58 G HA2 -0.453 3.664 3.960 0.270 0.000 0.290 58 G HA3 -0.453 3.596 3.960 0.148 0.000 0.290 58 G C -0.958 174.064 174.900 0.205 0.000 1.003 58 G CA 1.025 46.236 45.100 0.186 0.000 0.825 58 G HN 0.625 8.735 8.290 0.020 0.192 0.509 59 D N 0.574 120.998 120.400 0.040 0.000 2.498 59 D HA -0.116 4.503 4.640 -0.034 0.000 0.229 59 D C -0.613 175.547 176.300 -0.234 0.000 1.188 59 D CA -0.043 53.919 54.000 -0.064 0.000 1.028 59 D CB -0.656 40.097 40.800 -0.078 0.000 1.087 59 D HN -0.635 7.745 8.370 0.006 -0.006 0.510 60 S N 3.098 118.571 115.700 -0.379 0.000 2.965 60 S HA -0.301 3.293 4.470 -1.459 0.000 0.322 60 S C 0.038 174.311 174.600 -0.545 0.000 1.010 60 S CA 1.057 58.735 58.200 -0.869 0.000 1.797 60 S CB -0.444 62.295 63.200 -0.767 0.000 1.410 60 S HN -0.135 8.056 8.310 -0.166 0.019 0.640 61 V N 6.581 126.117 119.914 -0.630 0.000 2.359 61 V HA -0.188 3.674 4.120 -0.430 0.000 0.248 61 V C -0.814 174.881 176.094 -0.666 0.000 1.091 61 V CA -0.066 61.806 62.300 -0.713 0.000 1.103 61 V CB -0.489 30.644 31.823 -1.150 0.000 1.176 61 V HN 0.578 8.257 8.190 -0.653 0.120 0.488 62 R N 9.324 129.635 120.500 -0.315 0.000 2.419 62 R HA 0.108 4.601 4.340 -0.052 -0.185 0.305 62 R C -1.145 175.145 176.300 -0.017 0.000 1.242 62 R CA -1.030 55.002 56.100 -0.113 0.000 1.105 62 R CB -1.043 29.206 30.300 -0.085 0.000 1.116 62 R HN -0.174 7.931 8.270 -0.275 0.000 0.523 63 V N 6.609 126.595 119.914 0.119 0.000 2.732 63 V HA -0.009 4.108 4.120 -0.005 0.000 0.297 63 V C -0.668 175.535 176.094 0.181 0.000 1.060 63 V CA -0.246 62.134 62.300 0.133 0.000 1.038 63 V CB 1.679 33.674 31.823 0.287 0.000 1.003 63 V HN 1.043 9.287 8.190 0.257 0.100 0.481 64 D N 3.217 123.748 120.400 0.218 0.000 2.557 64 D HA 0.112 5.139 4.640 0.217 -0.257 0.236 64 D C -0.314 176.225 176.300 0.400 0.000 1.154 64 D CA -1.316 52.849 54.000 0.275 0.000 0.985 64 D CB -1.073 39.867 40.800 0.233 0.000 1.010 64 D HN 0.192 8.662 8.370 0.166 0.000 0.516 65 R N -2.226 118.481 120.500 0.345 0.000 3.360 65 R HA -0.447 4.167 4.340 0.156 -0.180 0.648 65 R C -0.256 176.303 176.300 0.431 0.000 0.241 65 R CA 0.418 56.727 56.100 0.348 0.000 1.988 65 R CB -1.647 29.004 30.300 0.585 0.000 0.834 65 R HN 0.066 8.450 8.270 0.277 0.052 0.634 66 W N -1.955 119.360 121.300 0.024 0.000 7.512 66 W HA -0.238 4.393 4.660 -0.049 0.000 0.420 66 W C -1.661 174.742 176.519 -0.194 0.000 1.669 66 W CA 1.209 58.507 57.345 -0.078 0.000 1.211 66 W CB -2.053 27.332 29.460 -0.125 0.000 2.898 66 W HN 0.253 8.243 8.180 -0.324 -0.004 1.644 67 H N -0.888 118.252 119.070 0.116 0.000 3.087 67 H HA 0.213 4.821 4.556 0.086 0.000 0.348 67 H C -2.575 172.770 175.328 0.029 0.000 1.092 67 H CA -0.320 55.780 56.048 0.087 0.000 1.285 67 H CB 3.774 33.606 29.762 0.117 0.000 1.875 67 H HN -0.746 7.485 8.280 0.114 0.118 0.512 68 D N 3.447 123.936 120.400 0.148 0.000 2.441 68 D HA 0.901 5.831 4.640 -0.011 -0.297 0.231 68 D C -1.572 174.712 176.300 -0.026 0.000 1.073 68 D CA -1.117 52.884 54.000 0.002 0.000 0.850 68 D CB 1.274 42.026 40.800 -0.081 0.000 1.062 68 D HN 0.113 8.592 8.370 0.181 0.000 0.524 69 I N 3.101 123.648 120.570 -0.037 0.000 2.846 69 I HA 0.372 4.467 4.170 -0.125 0.000 0.307 69 I C -1.967 174.017 176.117 -0.222 0.000 1.053 69 I CA -2.743 58.490 61.300 -0.112 0.000 1.050 69 I CB 4.010 41.994 38.000 -0.027 0.000 1.239 69 I HN -0.052 8.156 8.210 -0.002 0.000 0.439 70 T N 3.774 118.108 114.554 -0.367 0.000 2.626 70 T HA 0.178 4.389 4.350 -0.231 0.000 0.279 70 T C -2.195 172.080 174.700 -0.708 0.000 0.983 70 T CA -1.245 60.633 62.100 -0.369 0.000 1.059 70 T CB 2.584 71.336 68.868 -0.193 0.000 1.396 70 T HN -0.050 7.973 8.240 -0.363 0.000 0.519 71 Y N -2.518 117.796 120.300 0.024 0.000 2.779 71 Y HA 0.351 4.903 4.550 0.004 0.000 0.271 71 Y C -1.438 174.457 175.900 -0.008 0.000 0.940 71 Y CA -1.076 57.026 58.100 0.003 0.000 1.112 71 Y CB -0.167 38.284 38.460 -0.015 0.000 1.200 71 Y HN 0.208 8.519 8.280 0.052 0.000 0.643 72 P HA 0.019 4.494 4.420 0.091 0.000 0.242 72 P C -0.936 176.400 177.300 0.059 0.000 1.197 72 P CA 0.567 63.707 63.100 0.067 0.000 0.765 72 P CB 1.166 32.881 31.700 0.025 0.000 0.936 73 N N -2.913 115.826 118.700 0.066 0.000 2.496 73 N HA 0.026 4.792 4.740 0.044 0.000 0.262 73 N C -0.293 175.255 175.510 0.063 0.000 0.981 73 N CA 0.060 53.141 53.050 0.051 0.000 0.903 73 N CB 0.811 39.317 38.487 0.030 0.000 1.737 73 N HN -0.241 8.099 8.380 0.089 0.094 0.715 74 R N 0.761 121.324 120.500 0.105 0.000 3.127 74 R HA 0.063 4.446 4.340 0.072 0.000 0.290 74 R C -1.941 174.396 176.300 0.061 0.000 1.089 74 R CA -0.281 55.892 56.100 0.122 0.000 1.188 74 R CB -0.043 30.419 30.300 0.270 0.000 1.175 74 R HN -0.133 8.202 8.270 0.110 0.000 0.550 75 P HA 0.226 4.584 4.420 -0.102 0.000 0.269 75 P C -2.412 174.718 177.300 -0.283 0.000 1.263 75 P CA -1.481 61.546 63.100 -0.122 0.000 0.813 75 P CB -0.414 31.218 31.700 -0.115 0.000 0.868 76 P HA 0.144 4.246 4.420 -0.530 0.000 0.283 76 P C -1.329 175.390 177.300 -0.969 0.000 1.412 76 P CA -0.843 61.920 63.100 -0.562 0.000 0.912 76 P CB 0.052 31.478 31.700 -0.457 0.000 1.132 77 K N 2.794 122.696 120.400 -0.830 0.000 2.809 77 K HA 0.084 3.676 4.320 -1.213 0.000 0.204 77 K C -2.063 174.298 176.600 -0.399 0.000 1.547 77 K CA 0.474 56.256 56.287 -0.841 0.000 0.718 77 K CB 1.175 33.259 32.500 -0.693 0.000 1.307 77 K HN -0.539 7.507 8.250 -0.699 -0.215 0.440 78 V N 2.706 122.416 119.914 -0.339 0.000 2.509 78 V HA -0.395 3.814 4.120 -0.049 -0.118 0.297 78 V C -0.081 176.076 176.094 0.105 0.000 1.014 78 V CA 1.380 63.635 62.300 -0.075 0.000 1.127 78 V CB -0.253 31.525 31.823 -0.074 0.000 0.925 78 V HN 0.060 7.978 8.190 -0.452 0.000 0.480 79 N N 6.269 125.071 118.700 0.170 0.000 2.446 79 N HA -0.094 4.829 4.740 0.170 -0.081 0.179 79 N C -0.731 174.939 175.510 0.266 0.000 1.054 79 N CA 1.368 54.529 53.050 0.185 0.000 0.905 79 N CB 0.978 39.527 38.487 0.103 0.000 0.973 79 N HN 1.084 9.455 8.380 0.171 0.112 0.448 80 S N -5.831 110.105 115.700 0.392 0.000 2.701 80 S HA 0.200 4.961 4.470 0.297 -0.113 0.267 80 S C -2.315 172.525 174.600 0.401 0.000 1.034 80 S CA -0.404 57.996 58.200 0.334 0.000 0.867 80 S CB 1.374 64.671 63.200 0.162 0.000 1.123 80 S HN -0.814 7.720 8.310 0.442 0.041 0.470 81 I N -1.085 119.561 120.570 0.127 0.000 3.217 81 I HA 0.352 4.846 4.170 0.343 -0.119 0.308 81 I C -0.811 175.397 176.117 0.151 0.000 1.091 81 I CA -1.652 59.726 61.300 0.129 0.000 1.013 81 I CB 4.203 42.034 38.000 -0.282 0.000 1.250 81 I HN 0.235 8.286 8.210 -0.063 0.121 0.496 82 E N 0.744 121.042 120.200 0.163 0.000 2.595 82 E HA 0.075 4.690 4.350 0.109 -0.200 0.377 82 E C -1.653 175.039 176.600 0.153 0.000 1.055 82 E CA -0.114 56.378 56.400 0.154 0.000 0.722 82 E CB 1.305 31.149 29.700 0.240 0.000 1.481 82 E HN -0.294 8.188 8.360 0.203 0.000 0.392 83 I N 2.025 122.694 120.570 0.166 0.000 2.638 83 I HA 0.055 4.491 4.170 0.200 -0.147 0.286 83 I C -0.610 175.591 176.117 0.141 0.000 1.088 83 I CA 0.663 62.075 61.300 0.186 0.000 1.397 83 I CB 1.385 39.527 38.000 0.237 0.000 1.414 83 I HN 0.315 8.612 8.210 0.144 0.000 0.566 84 L N 0.000 121.301 121.223 0.131 0.000 2.949 84 L HA 0.000 4.401 4.340 0.102 0.000 0.249 84 L CA 0.000 54.904 54.840 0.106 0.000 0.813 84 L CB 0.000 42.113 42.059 0.089 0.000 0.961 84 L HN 0.000 8.193 8.230 0.142 0.122 0.502