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 2kxx_1_A DATA FIRST_RESID 17 DATA SEQUENCE GSHMSTLERV VYRPDINQGN YLTANDVSKI RVGMTQQQVA YALGTPLMSD DATA SEQUENCE PFGTNTWFYV FRQQPGHEGV TQQTLTLTFN SSGVLTNIDN KPALSGN 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.999 3.960 0.064 0.000 0.244 17 G C 0.000 174.933 174.900 0.055 0.000 0.946 17 G CA 0.000 45.133 45.100 0.054 0.000 0.502 18 S N -1.120 114.616 115.700 0.060 0.000 2.368 18 S HA -0.130 4.359 4.470 0.032 0.000 0.224 18 S C 0.650 175.292 174.600 0.069 0.000 1.029 18 S CA 1.397 59.629 58.200 0.053 0.000 0.988 18 S CB 0.115 63.345 63.200 0.051 0.000 0.838 18 S HN 0.007 8.352 8.310 0.058 0.000 0.462 19 H N 1.396 120.472 119.070 0.010 0.000 2.998 19 H HA 0.043 4.603 4.556 0.007 0.000 0.241 19 H C -0.959 174.378 175.328 0.015 0.000 1.852 19 H CA -0.099 55.955 56.048 0.010 0.000 1.419 19 H CB -1.516 28.252 29.762 0.010 0.000 1.793 19 H HN 0.042 8.436 8.280 0.190 0.000 0.553 20 M N 3.752 123.324 119.600 -0.047 0.000 2.419 20 M HA -0.076 4.430 4.480 0.043 0.000 0.264 20 M C -0.398 175.861 176.300 -0.070 0.000 1.082 20 M CA 0.435 55.724 55.300 -0.018 0.000 1.119 20 M CB 0.708 33.297 32.600 -0.017 0.000 1.398 20 M HN -0.550 7.654 8.290 -0.073 0.042 0.453 21 S N 1.625 117.192 115.700 -0.221 0.000 2.670 21 S HA -0.140 4.256 4.470 -0.124 0.000 0.308 21 S C -0.085 174.460 174.600 -0.092 0.000 1.232 21 S CA 1.460 59.534 58.200 -0.209 0.000 1.126 21 S CB -0.071 62.921 63.200 -0.346 0.000 0.897 21 S HN -0.074 8.012 8.310 -0.324 0.030 0.508 22 T N 6.121 120.656 114.554 -0.030 0.000 3.258 22 T HA 0.198 4.574 4.350 0.043 0.000 0.259 22 T C 0.167 174.860 174.700 -0.013 0.000 0.963 22 T CA 0.105 62.208 62.100 0.004 0.000 0.919 22 T CB 0.085 68.951 68.868 -0.003 0.000 1.110 22 T HN 0.323 8.540 8.240 -0.039 0.000 0.550 23 L N 1.375 122.587 121.223 -0.017 0.000 2.209 23 L HA 0.029 4.351 4.340 -0.031 0.000 0.207 23 L C -0.262 176.585 176.870 -0.038 0.000 1.094 23 L CA 1.035 55.858 54.840 -0.029 0.000 0.790 23 L CB 0.253 42.293 42.059 -0.031 0.000 0.932 23 L HN -0.366 7.765 8.230 -0.019 0.088 0.447 24 E N -0.578 119.617 120.200 -0.009 0.000 2.338 24 E HA -0.061 4.260 4.350 -0.048 0.000 0.272 24 E C -0.403 176.169 176.600 -0.048 0.000 1.029 24 E CA 0.487 56.874 56.400 -0.022 0.000 0.872 24 E CB 0.461 30.173 29.700 0.020 0.000 1.015 24 E HN -0.183 8.193 8.360 0.027 0.000 0.417 25 R N 3.837 124.287 120.500 -0.083 0.000 2.424 25 R HA 0.033 4.327 4.340 -0.077 0.000 0.300 25 R C 0.457 176.693 176.300 -0.106 0.000 0.730 25 R CA -0.047 55.995 56.100 -0.096 0.000 0.969 25 R CB 1.079 31.311 30.300 -0.113 0.000 1.669 25 R HN 0.263 8.477 8.270 -0.094 0.000 0.500 26 V N -1.413 118.440 119.914 -0.101 0.000 0.588 26 V HA -0.546 3.526 4.120 -0.081 0.000 0.092 26 V C -0.766 175.247 176.094 -0.135 0.000 1.830 26 V CA 3.524 65.767 62.300 -0.095 0.000 3.401 26 V CB -0.660 31.121 31.823 -0.071 0.000 0.689 26 V HN 0.581 9.151 8.190 -0.090 -0.434 0.712 27 V N -2.415 117.407 119.914 -0.152 0.000 3.181 27 V HA 0.297 4.239 4.120 -0.296 0.000 0.307 27 V C -1.769 174.195 176.094 -0.218 0.000 1.310 27 V CA -1.600 60.582 62.300 -0.196 0.000 1.067 27 V CB 3.885 35.667 31.823 -0.069 0.000 1.081 27 V HN -0.537 7.519 8.190 -0.125 0.059 0.453 28 Y N 2.151 122.438 120.300 -0.022 0.000 2.680 28 Y HA -0.040 4.494 4.550 -0.026 0.000 0.356 28 Y C -0.559 175.325 175.900 -0.028 0.000 1.122 28 Y CA 0.764 58.850 58.100 -0.024 0.000 1.509 28 Y CB -0.702 37.745 38.460 -0.020 0.000 1.245 28 Y HN 0.097 8.327 8.280 -0.083 0.000 0.513 29 R N 4.080 124.625 120.500 0.074 0.000 2.494 29 R HA 0.428 4.795 4.340 0.045 0.000 0.284 29 R C -2.323 173.989 176.300 0.019 0.000 1.525 29 R CA -2.944 53.176 56.100 0.033 0.000 1.460 29 R CB -0.894 29.403 30.300 -0.006 0.000 1.134 29 R HN -0.116 8.176 8.270 0.036 0.000 0.592 30 P HA 0.147 4.578 4.420 0.018 0.000 0.276 30 P C -1.247 176.050 177.300 -0.005 0.000 1.230 30 P CA -0.006 63.104 63.100 0.017 0.000 0.776 30 P CB 0.567 32.280 31.700 0.021 0.000 0.888 31 D N 0.966 121.357 120.400 -0.016 0.000 1.982 31 D HA -0.117 4.512 4.640 -0.018 0.000 0.090 31 D C -1.628 174.656 176.300 -0.026 0.000 1.490 31 D CA 0.348 54.335 54.000 -0.022 0.000 0.907 31 D CB 0.953 41.737 40.800 -0.028 0.000 3.021 31 D HN 0.253 8.613 8.370 -0.016 0.000 0.202 32 I N 0.770 121.316 120.570 -0.040 0.000 2.498 32 I HA 0.176 4.331 4.170 -0.026 0.000 0.301 32 I C -0.441 175.643 176.117 -0.055 0.000 0.984 32 I CA -2.076 59.198 61.300 -0.045 0.000 1.204 32 I CB 1.082 39.046 38.000 -0.060 0.000 1.362 32 I HN -0.106 8.074 8.210 -0.050 0.000 0.471 33 N N 3.993 122.672 118.700 -0.036 0.000 2.388 33 N HA 0.053 4.771 4.740 -0.035 0.000 0.176 33 N C 1.858 177.343 175.510 -0.041 0.000 1.062 33 N CA 1.781 54.812 53.050 -0.031 0.000 0.895 33 N CB 1.062 39.543 38.487 -0.009 0.000 1.018 33 N HN 0.592 9.304 8.380 -0.021 -0.344 0.456 34 Q N 0.430 120.209 119.800 -0.036 0.000 2.403 34 Q HA 0.016 4.365 4.340 0.014 0.000 0.203 34 Q C -1.219 174.729 176.000 -0.088 0.000 0.932 34 Q CA 1.208 57.011 55.803 0.001 0.000 0.945 34 Q CB 0.471 29.258 28.738 0.081 0.000 1.045 34 Q HN -0.621 7.691 8.270 -0.030 -0.060 0.511 35 G N -1.086 107.524 108.800 -0.317 0.000 2.356 35 G HA2 -0.146 3.518 3.960 -0.494 0.000 0.294 35 G HA3 -0.146 2.731 3.960 -1.805 0.000 0.294 35 G C -3.087 171.408 174.900 -0.675 0.000 1.423 35 G CA -0.023 44.598 45.100 -0.798 0.000 0.806 35 G HN -0.548 7.528 8.290 -0.231 0.076 0.527 36 N N -1.508 116.788 118.700 -0.673 0.000 2.241 36 N HA 0.183 4.769 4.740 -0.257 0.000 0.238 36 N C -1.164 174.233 175.510 -0.189 0.000 1.244 36 N CA -0.783 52.080 53.050 -0.312 0.000 0.880 36 N CB 1.091 39.482 38.487 -0.160 0.000 1.179 36 N HN 0.010 7.925 8.380 -0.775 0.000 0.513 37 Y N -3.704 116.616 120.300 0.033 0.000 2.645 37 Y HA 0.288 4.867 4.550 0.048 0.000 0.341 37 Y C -0.844 175.086 175.900 0.050 0.000 1.234 37 Y CA -3.460 54.674 58.100 0.056 0.000 1.352 37 Y CB -0.338 38.176 38.460 0.091 0.000 1.556 37 Y HN -0.883 6.592 8.280 -1.215 0.076 0.607 38 L N -0.293 121.171 121.223 0.401 0.000 2.452 38 L HA 0.137 4.539 4.340 0.103 0.000 0.267 38 L C 0.226 177.253 176.870 0.262 0.000 1.188 38 L CA 0.763 55.727 54.840 0.206 0.000 0.821 38 L CB 0.876 42.968 42.059 0.055 0.000 1.102 38 L HN 0.168 8.664 8.230 0.442 0.000 0.470 39 T N 1.001 115.622 114.554 0.112 0.000 2.724 39 T HA 0.142 4.585 4.350 0.137 -0.011 0.274 39 T C -0.072 174.562 174.700 -0.109 0.000 0.984 39 T CA -2.178 59.953 62.100 0.050 0.000 1.024 39 T CB 2.631 71.504 68.868 0.007 0.000 1.320 39 T HN -0.458 7.806 8.240 0.041 0.000 0.555 40 A N -1.510 121.074 122.820 -0.393 0.000 1.969 40 A HA -0.213 3.640 4.320 -0.779 0.000 0.218 40 A C 1.848 179.241 177.584 -0.318 0.000 1.169 40 A CA 3.440 55.035 52.037 -0.737 0.000 0.635 40 A CB -0.067 18.137 19.000 -1.327 0.000 0.810 40 A HN 0.490 8.513 8.150 -0.371 -0.096 0.445 41 N N -1.638 116.937 118.700 -0.209 0.000 2.069 41 N HA -0.339 4.332 4.740 -0.116 0.000 0.191 41 N C 2.179 177.643 175.510 -0.078 0.000 1.031 41 N CA 3.012 55.991 53.050 -0.118 0.000 0.852 41 N CB -0.459 37.977 38.487 -0.084 0.000 1.018 41 N HN -0.420 7.816 8.380 -0.207 0.020 0.423 42 D N -0.350 120.007 120.400 -0.071 0.000 2.224 42 D HA -0.136 4.480 4.640 -0.039 0.000 0.205 42 D C 1.856 178.133 176.300 -0.038 0.000 0.965 42 D CA 3.533 57.502 54.000 -0.052 0.000 0.852 42 D CB -0.043 40.718 40.800 -0.065 0.000 0.947 42 D HN -0.747 7.568 8.370 -0.082 0.006 0.494 43 V N -0.482 119.416 119.914 -0.027 0.000 2.343 43 V HA -0.421 3.721 4.120 0.036 0.000 0.247 43 V C 0.959 177.073 176.094 0.033 0.000 1.051 43 V CA 3.943 66.265 62.300 0.037 0.000 1.036 43 V CB -0.107 31.804 31.823 0.146 0.000 0.654 43 V HN -0.692 7.377 8.190 -0.053 0.089 0.451 44 S N -3.973 111.728 115.700 0.002 0.000 2.442 44 S HA -0.270 4.216 4.470 0.026 0.000 0.236 44 S C 1.000 175.604 174.600 0.007 0.000 1.007 44 S CA 2.269 60.473 58.200 0.006 0.000 0.965 44 S CB 0.076 63.265 63.200 -0.018 0.000 0.773 44 S HN -0.243 7.969 8.310 -0.035 0.077 0.504 45 K N -1.083 119.319 120.400 0.002 0.000 2.031 45 K HA -0.163 4.162 4.320 0.009 0.000 0.205 45 K C 0.964 177.579 176.600 0.025 0.000 1.049 45 K CA 1.669 57.962 56.287 0.010 0.000 0.939 45 K CB 0.427 32.930 32.500 0.004 0.000 0.717 45 K HN -0.801 7.269 8.250 -0.008 0.174 0.438 46 I N -4.515 116.073 120.570 0.031 0.000 3.211 46 I HA -0.081 4.122 4.170 0.056 0.000 0.297 46 I C -2.015 174.124 176.117 0.036 0.000 1.095 46 I CA -0.496 60.832 61.300 0.047 0.000 1.239 46 I CB 1.603 39.641 38.000 0.064 0.000 1.455 46 I HN -0.676 7.548 8.210 0.024 0.000 0.630 47 R N -2.415 118.106 120.500 0.034 0.000 2.634 47 R HA 0.138 4.485 4.340 0.011 0.000 0.263 47 R C -2.234 174.067 176.300 0.001 0.000 1.060 47 R CA -1.679 54.431 56.100 0.016 0.000 0.898 47 R CB 1.896 32.207 30.300 0.019 0.000 1.253 47 R HN -0.109 8.189 8.270 0.047 0.000 0.461 48 V N 0.701 120.602 119.914 -0.021 0.000 2.715 48 V HA -0.209 3.864 4.120 -0.078 0.000 0.299 48 V C 0.989 177.071 176.094 -0.020 0.000 1.054 48 V CA 1.456 63.728 62.300 -0.047 0.000 1.077 48 V CB -0.442 31.344 31.823 -0.061 0.000 0.972 48 V HN 0.316 8.496 8.190 -0.017 0.000 0.484 49 G N 6.160 114.950 108.800 -0.017 0.000 2.481 49 G HA2 -0.259 3.701 3.960 0.000 0.000 0.200 49 G HA3 -0.259 3.705 3.960 0.006 0.000 0.200 49 G C -0.785 174.134 174.900 0.032 0.000 1.012 49 G CA 0.042 45.145 45.100 0.005 0.000 0.676 49 G HN -0.136 8.132 8.290 -0.038 0.000 0.488 50 M N -0.187 119.445 119.600 0.053 0.000 2.219 50 M HA 0.503 5.023 4.480 0.066 0.000 0.280 50 M C -1.180 175.211 176.300 0.151 0.000 1.189 50 M CA -0.336 55.016 55.300 0.087 0.000 1.010 50 M CB 0.443 33.102 32.600 0.098 0.000 1.422 50 M HN -0.600 7.658 8.290 0.043 0.058 0.504 51 T N -5.539 109.107 114.554 0.154 0.000 2.867 51 T HA 0.277 4.848 4.350 0.185 -0.110 0.286 51 T C 1.754 176.586 174.700 0.221 0.000 1.022 51 T CA -1.143 61.053 62.100 0.160 0.000 0.933 51 T CB 2.029 70.924 68.868 0.045 0.000 1.280 51 T HN -0.121 8.190 8.240 0.119 0.000 0.566 52 Q N -0.323 119.423 119.800 -0.091 0.000 2.046 52 Q HA -0.398 3.550 4.340 -0.653 0.000 0.200 52 Q C 2.437 178.738 176.000 0.502 0.000 0.975 52 Q CA 4.714 60.400 55.803 -0.195 0.000 0.836 52 Q CB -0.133 28.424 28.738 -0.301 0.000 0.896 52 Q HN 0.090 8.269 8.270 -0.152 0.000 0.428 53 Q N -0.973 119.059 119.800 0.386 0.000 2.124 53 Q HA -0.321 4.547 4.340 0.879 0.000 0.202 53 Q C 2.582 178.734 176.000 0.254 0.000 0.977 53 Q CA 2.811 58.855 55.803 0.403 0.000 0.850 53 Q CB -0.998 27.722 28.738 -0.030 0.000 0.901 53 Q HN -0.320 8.038 8.270 0.147 0.000 0.429 54 Q N -0.589 119.334 119.800 0.205 0.000 1.993 54 Q HA -0.295 4.127 4.340 0.136 0.000 0.202 54 Q C 2.616 178.792 176.000 0.293 0.000 0.984 54 Q CA 3.007 58.926 55.803 0.194 0.000 0.837 54 Q CB -0.064 28.767 28.738 0.154 0.000 0.902 54 Q HN -0.381 7.981 8.270 0.175 0.012 0.423 55 V N 0.688 120.835 119.914 0.388 0.000 2.343 55 V HA -0.416 3.889 4.120 0.309 0.000 0.247 55 V C 1.948 178.318 176.094 0.461 0.000 1.051 55 V CA 4.154 66.728 62.300 0.456 0.000 1.036 55 V CB -0.550 31.669 31.823 0.662 0.000 0.654 55 V HN -0.531 7.899 8.190 0.400 0.000 0.451 56 A N -0.071 123.069 122.820 0.533 0.000 1.940 56 A HA -0.240 4.089 4.320 0.016 0.000 0.219 56 A C 2.361 180.110 177.584 0.274 0.000 1.176 56 A CA 2.919 55.096 52.037 0.233 0.000 0.631 56 A CB -0.453 18.610 19.000 0.106 0.000 0.814 56 A HN 0.523 8.968 8.150 0.670 0.107 0.446 57 Y N -2.175 118.190 120.300 0.108 0.000 2.365 57 Y HA -0.212 4.360 4.550 0.037 0.000 0.293 57 Y C 1.251 177.178 175.900 0.045 0.000 1.119 57 Y CA 1.738 59.879 58.100 0.068 0.000 1.203 57 Y CB -0.133 38.381 38.460 0.091 0.000 1.026 57 Y HN -0.591 7.897 8.280 0.528 0.109 0.549 58 A N -1.358 121.585 122.820 0.205 0.000 1.897 58 A HA -0.161 4.213 4.320 0.091 0.000 0.215 58 A C 1.328 178.928 177.584 0.026 0.000 1.181 58 A CA 2.699 54.800 52.037 0.106 0.000 0.620 58 A CB 0.216 19.286 19.000 0.116 0.000 0.821 58 A HN 0.117 8.343 8.150 0.269 0.085 0.443 59 L N -5.832 115.394 121.223 0.004 0.000 2.221 59 L HA 0.009 4.271 4.340 -0.131 0.000 0.202 59 L C -0.547 176.236 176.870 -0.145 0.000 1.074 59 L CA 0.158 54.918 54.840 -0.133 0.000 0.795 59 L CB 1.433 43.323 42.059 -0.282 0.000 0.960 59 L HN 0.255 8.417 8.230 0.078 0.115 0.458 60 G N -3.281 105.457 108.800 -0.103 0.000 3.363 60 G HA2 -0.179 3.717 3.960 -0.131 0.000 0.685 60 G HA3 -0.179 3.724 3.960 -0.094 0.000 0.685 60 G C -1.213 173.627 174.900 -0.100 0.000 1.199 60 G CA -0.670 44.365 45.100 -0.108 0.000 0.946 60 G HN -0.588 7.562 8.290 -0.046 0.113 0.558 61 T N 1.312 115.780 114.554 -0.144 0.000 2.934 61 T HA -0.014 4.120 4.350 -0.361 0.000 0.306 61 T C -1.108 173.498 174.700 -0.157 0.000 1.042 61 T CA -1.243 60.716 62.100 -0.235 0.000 1.145 61 T CB -0.027 68.686 68.868 -0.259 0.000 0.982 61 T HN -0.190 7.959 8.240 -0.151 0.000 0.544 62 P HA 0.053 4.499 4.420 0.043 0.000 0.272 62 P C 1.291 178.522 177.300 -0.115 0.000 1.254 62 P CA -0.789 62.229 63.100 -0.137 0.000 0.795 62 P CB 0.819 32.299 31.700 -0.367 0.000 1.022 63 L N -0.526 120.661 121.223 -0.059 0.000 2.021 63 L HA -0.406 3.921 4.340 -0.021 0.000 0.215 63 L C 1.799 178.632 176.870 -0.062 0.000 1.074 63 L CA 2.854 57.672 54.840 -0.037 0.000 0.760 63 L CB -0.805 41.247 42.059 -0.011 0.000 0.889 63 L HN 0.376 8.580 8.230 -0.044 0.000 0.433 64 M N -5.087 114.466 119.600 -0.078 0.000 2.426 64 M HA -0.189 4.260 4.480 -0.050 0.000 0.261 64 M C 0.594 176.837 176.300 -0.095 0.000 1.068 64 M CA 1.700 56.955 55.300 -0.075 0.000 1.066 64 M CB -0.196 32.360 32.600 -0.074 0.000 1.399 64 M HN -0.200 8.041 8.290 -0.082 0.000 0.449 65 S N -2.075 113.546 115.700 -0.132 0.000 2.929 65 S HA -0.337 4.109 4.470 -0.151 -0.067 0.271 65 S C -1.456 173.038 174.600 -0.176 0.000 1.295 65 S CA 1.891 60.010 58.200 -0.136 0.000 1.277 65 S CB -0.617 62.534 63.200 -0.082 0.000 1.557 65 S HN 0.344 8.371 8.310 -0.147 0.195 0.666 66 D N -1.005 119.277 120.400 -0.196 0.000 2.438 66 D HA 0.371 4.853 4.640 -0.262 0.000 0.257 66 D C -0.805 175.301 176.300 -0.323 0.000 1.148 66 D CA -2.266 51.604 54.000 -0.217 0.000 0.902 66 D CB 0.018 40.770 40.800 -0.080 0.000 1.062 66 D HN -0.237 7.904 8.370 -0.173 0.125 0.518 67 P HA -0.011 3.923 4.420 -0.809 0.000 0.220 67 P C -0.170 177.059 177.300 -0.118 0.000 1.152 67 P CA 1.495 64.159 63.100 -0.726 0.000 0.812 67 P CB 0.213 31.184 31.700 -1.216 0.000 0.792 68 F N -4.021 115.986 119.950 0.096 0.000 2.816 68 F HA 0.176 4.951 4.527 0.128 -0.171 0.302 68 F C 1.564 177.404 175.800 0.065 0.000 1.178 68 F CA -1.215 56.842 58.000 0.095 0.000 1.421 68 F CB -1.685 37.337 39.000 0.038 0.000 1.114 68 F HN -0.329 7.483 8.300 -0.774 0.024 0.573 69 G N -1.768 107.132 108.800 0.166 0.000 2.719 69 G HA2 -0.010 4.021 3.960 0.119 0.000 0.211 69 G HA3 -0.010 4.146 3.960 0.075 -0.151 0.211 69 G C -0.507 174.465 174.900 0.119 0.000 1.140 69 G CA 0.605 45.775 45.100 0.116 0.000 0.790 69 G HN -0.462 7.770 8.290 0.089 0.111 0.529 70 T N -0.233 114.425 114.554 0.174 0.000 2.910 70 T HA 0.314 4.731 4.350 0.112 0.000 0.287 70 T C -1.128 173.669 174.700 0.162 0.000 1.050 70 T CA -2.278 59.921 62.100 0.165 0.000 1.011 70 T CB 1.765 70.733 68.868 0.166 0.000 1.195 70 T HN -0.766 7.616 8.240 0.235 0.000 0.540 71 N N 0.533 119.281 118.700 0.080 0.000 2.177 71 N HA 0.185 4.895 4.740 -0.050 0.000 0.218 71 N C -1.824 173.675 175.510 -0.017 0.000 1.182 71 N CA -0.095 52.966 53.050 0.019 0.000 0.882 71 N CB 1.908 40.418 38.487 0.038 0.000 1.052 71 N HN 0.344 8.771 8.380 0.078 0.000 0.519 72 T N 2.148 116.677 114.554 -0.042 0.000 2.906 72 T HA 0.607 5.081 4.350 -0.198 -0.243 0.302 72 T C -1.352 173.111 174.700 -0.395 0.000 1.002 72 T CA -0.276 61.701 62.100 -0.206 0.000 0.988 72 T CB 1.112 69.885 68.868 -0.158 0.000 0.972 72 T HN -0.787 7.421 8.240 0.043 0.058 0.447 73 W N 5.838 126.795 121.300 -0.572 0.000 2.469 73 W HA 0.234 4.394 4.660 -0.833 0.000 0.320 73 W C -1.812 174.132 176.519 -0.959 0.000 1.086 73 W CA -2.438 54.464 57.345 -0.738 0.000 1.211 73 W CB 1.315 30.625 29.460 -0.251 0.000 1.298 73 W HN 0.504 8.577 8.180 -0.179 0.000 0.525 74 F N 1.350 121.091 119.950 -0.349 0.000 2.449 74 F HA 0.554 5.158 4.527 -0.150 -0.167 0.342 74 F C -0.938 174.549 175.800 -0.522 0.000 1.127 74 F CA -1.487 56.328 58.000 -0.307 0.000 0.975 74 F CB 1.832 40.736 39.000 -0.161 0.000 1.146 74 F HN 0.271 8.152 8.300 -0.697 0.000 0.444 75 Y N 0.388 120.812 120.300 0.207 0.000 2.665 75 Y HA 0.323 4.918 4.550 0.077 0.000 0.336 75 Y C -1.230 174.700 175.900 0.050 0.000 1.085 75 Y CA -1.886 56.282 58.100 0.113 0.000 1.096 75 Y CB 3.380 41.926 38.460 0.143 0.000 1.301 75 Y HN 0.747 9.031 8.280 0.189 0.109 0.493 76 V N -2.510 117.510 119.914 0.176 0.000 3.113 76 V HA 0.121 4.261 4.120 0.033 0.000 0.316 76 V C -0.807 175.448 176.094 0.268 0.000 1.125 76 V CA -1.646 60.663 62.300 0.016 0.000 1.026 76 V CB 2.640 34.124 31.823 -0.566 0.000 1.080 76 V HN -0.034 8.310 8.190 0.257 0.000 0.444 77 F N 1.618 121.576 119.950 0.013 0.000 2.450 77 F HA 0.206 4.774 4.527 0.068 0.000 0.328 77 F C -0.653 175.211 175.800 0.107 0.000 1.068 77 F CA -1.598 56.438 58.000 0.061 0.000 1.007 77 F CB 2.323 41.347 39.000 0.041 0.000 1.251 77 F HN -0.380 8.072 8.300 0.254 0.000 0.492 78 R N 1.161 121.614 120.500 -0.078 0.000 2.774 78 R HA -0.150 4.229 4.340 0.065 0.000 0.269 78 R C -0.389 175.950 176.300 0.066 0.000 1.068 78 R CA -0.233 55.855 56.100 -0.021 0.000 1.180 78 R CB 1.106 31.317 30.300 -0.147 0.000 1.077 78 R HN -0.131 7.855 8.270 -0.526 -0.032 0.513 79 Q N 1.955 121.795 119.800 0.066 0.000 2.841 79 Q HA -0.242 4.155 4.340 0.095 0.000 0.330 79 Q C -1.253 174.773 176.000 0.044 0.000 1.136 79 Q CA 1.587 57.427 55.803 0.062 0.000 1.129 79 Q CB -0.769 27.988 28.738 0.031 0.000 0.992 79 Q HN 0.393 8.697 8.270 0.056 0.000 0.411 80 Q N 4.036 123.876 119.800 0.066 0.000 2.413 80 Q HA 0.377 4.728 4.340 0.018 0.000 0.276 80 Q C -1.728 174.291 176.000 0.031 0.000 1.099 80 Q CA -3.305 52.524 55.803 0.044 0.000 0.814 80 Q CB -0.016 28.774 28.738 0.086 0.000 1.379 80 Q HN -0.280 8.046 8.270 0.093 0.000 0.436 81 P HA -0.172 4.257 4.420 0.016 0.000 0.219 81 P C 0.211 177.531 177.300 0.033 0.000 1.146 81 P CA 0.101 63.201 63.100 0.000 0.000 0.808 81 P CB 0.392 32.068 31.700 -0.040 0.000 0.779 82 G N -0.241 108.580 108.800 0.036 0.000 2.370 82 G HA2 -0.316 3.772 3.960 0.103 0.000 0.295 82 G HA3 -0.316 3.693 3.960 0.081 0.000 0.295 82 G C 0.031 175.026 174.900 0.159 0.000 1.045 82 G CA 0.346 45.501 45.100 0.092 0.000 1.199 82 G HN -0.065 8.369 8.290 0.002 -0.143 0.513 83 H N -3.321 115.767 119.070 0.031 0.000 2.770 83 H HA 0.058 4.627 4.556 0.022 0.000 0.315 83 H C -1.048 174.290 175.328 0.017 0.000 1.127 83 H CA -1.585 54.477 56.048 0.023 0.000 1.155 83 H CB -1.517 28.259 29.762 0.024 0.000 1.397 83 H HN 0.257 8.684 8.280 0.245 0.000 0.538 84 E N -0.191 120.086 120.200 0.127 0.000 2.442 84 E HA 0.039 4.364 4.350 -0.042 0.000 0.271 84 E C -0.424 176.194 176.600 0.029 0.000 1.002 84 E CA -0.992 55.423 56.400 0.025 0.000 0.864 84 E CB 1.587 31.308 29.700 0.036 0.000 1.573 84 E HN -0.750 7.597 8.360 0.152 0.105 0.456 85 G N 0.004 108.809 108.800 0.008 0.000 2.418 85 G HA2 -0.122 3.844 3.960 0.011 0.000 0.217 85 G HA3 -0.122 3.838 3.960 0.001 0.000 0.217 85 G C -0.045 174.865 174.900 0.017 0.000 1.158 85 G CA 0.902 46.007 45.100 0.009 0.000 0.771 85 G HN 0.078 8.364 8.290 -0.007 0.000 0.545 86 V N -0.929 118.996 119.914 0.019 0.000 2.644 86 V HA -0.030 4.101 4.120 0.018 0.000 0.295 86 V C -1.163 174.959 176.094 0.047 0.000 1.053 86 V CA 0.274 62.587 62.300 0.023 0.000 0.987 86 V CB 1.225 33.053 31.823 0.009 0.000 1.006 86 V HN -0.742 7.742 8.190 0.014 -0.286 0.472 87 T N 4.499 119.081 114.554 0.047 0.000 3.082 87 T HA 0.105 4.508 4.350 0.088 0.000 0.235 87 T C 0.617 175.355 174.700 0.064 0.000 0.991 87 T CA 0.751 62.890 62.100 0.067 0.000 1.220 87 T CB 1.290 70.197 68.868 0.064 0.000 0.909 87 T HN 0.226 8.486 8.240 0.033 0.000 0.424 88 Q N 0.514 120.343 119.800 0.048 0.000 2.318 88 Q HA 0.142 4.540 4.340 0.097 0.000 0.222 88 Q C -1.488 174.507 176.000 -0.007 0.000 1.003 88 Q CA 0.144 55.977 55.803 0.051 0.000 0.936 88 Q CB 1.456 30.217 28.738 0.038 0.000 1.204 88 Q HN 0.070 8.362 8.270 0.037 0.000 0.524 89 Q N 0.399 120.171 119.800 -0.046 0.000 2.310 89 Q HA 0.362 4.752 4.340 -0.164 -0.148 0.270 89 Q C -1.289 174.598 176.000 -0.189 0.000 1.025 89 Q CA -1.346 54.320 55.803 -0.229 0.000 0.772 89 Q CB 2.340 30.731 28.738 -0.579 0.000 1.253 89 Q HN 0.215 8.520 8.270 0.058 0.000 0.450 90 T N 2.249 116.735 114.554 -0.113 0.000 2.882 90 T HA 0.250 4.770 4.350 0.033 -0.151 0.287 90 T C -1.000 173.712 174.700 0.021 0.000 0.992 90 T CA -1.121 60.972 62.100 -0.011 0.000 1.076 90 T CB 1.510 70.381 68.868 0.006 0.000 0.961 90 T HN 0.605 8.777 8.240 -0.112 0.000 0.490 91 L N 6.236 127.550 121.223 0.152 0.000 2.257 91 L HA 0.389 4.928 4.340 0.114 -0.130 0.290 91 L C -1.369 175.638 176.870 0.229 0.000 1.044 91 L CA -1.051 53.913 54.840 0.206 0.000 0.810 91 L CB 2.138 44.402 42.059 0.341 0.000 1.193 91 L HN 0.655 8.876 8.230 0.209 0.134 0.425 92 T N 10.663 125.308 114.554 0.152 0.000 2.821 92 T HA 0.637 5.353 4.350 0.116 -0.297 0.307 92 T C -1.507 173.207 174.700 0.024 0.000 1.034 92 T CA -0.511 61.660 62.100 0.118 0.000 0.953 92 T CB 0.466 69.430 68.868 0.161 0.000 0.968 92 T HN 1.191 9.364 8.240 0.103 0.128 0.462 93 L N 9.599 130.823 121.223 0.003 0.000 2.290 93 L HA 0.203 4.445 4.340 -0.164 0.000 0.284 93 L C -1.145 175.515 176.870 -0.350 0.000 1.078 93 L CA -0.741 54.007 54.840 -0.154 0.000 0.815 93 L CB 1.894 43.935 42.059 -0.031 0.000 1.162 93 L HN 0.969 9.108 8.230 0.039 0.115 0.435 94 T N 9.791 124.087 114.554 -0.429 0.000 2.758 94 T HA 0.433 4.776 4.350 -0.237 -0.135 0.285 94 T C -1.244 173.126 174.700 -0.550 0.000 0.981 94 T CA -0.027 61.864 62.100 -0.349 0.000 0.965 94 T CB 0.843 69.596 68.868 -0.193 0.000 0.927 94 T HN 0.537 8.533 8.240 -0.406 0.000 0.448 95 F N 6.618 126.423 119.950 -0.240 0.000 2.480 95 F HA 0.462 5.040 4.527 -0.193 -0.167 0.329 95 F C 0.105 175.826 175.800 -0.131 0.000 1.091 95 F CA -1.060 56.810 58.000 -0.217 0.000 0.972 95 F CB 3.180 41.996 39.000 -0.306 0.000 1.150 95 F HN -0.018 8.252 8.300 -0.051 0.000 0.467 96 N N 3.532 122.283 118.700 0.086 0.000 2.322 96 N HA -0.035 4.716 4.740 0.020 0.000 0.270 96 N C 1.204 176.742 175.510 0.047 0.000 1.286 96 N CA -0.530 52.545 53.050 0.041 0.000 0.948 96 N CB 0.127 38.626 38.487 0.019 0.000 1.164 96 N HN 0.433 8.869 8.380 0.094 0.000 0.551 97 S N -1.051 114.663 115.700 0.024 0.000 2.383 97 S HA -0.179 4.300 4.470 0.016 0.000 0.229 97 S C 0.859 175.465 174.600 0.009 0.000 1.030 97 S CA 3.108 61.317 58.200 0.015 0.000 1.002 97 S CB -0.824 62.381 63.200 0.008 0.000 0.829 97 S HN 0.407 8.727 8.310 0.016 0.000 0.467 98 S N 0.334 116.041 115.700 0.012 0.000 2.489 98 S HA -0.053 4.411 4.470 -0.009 0.000 0.228 98 S C 0.439 175.033 174.600 -0.010 0.000 0.995 98 S CA 0.543 58.743 58.200 0.000 0.000 0.934 98 S CB 0.531 63.733 63.200 0.004 0.000 0.771 98 S HN -0.599 7.837 8.310 0.019 -0.114 0.522 99 G N 0.374 109.180 108.800 0.010 0.000 2.141 99 G HA2 -0.197 3.702 3.960 -0.101 0.000 0.195 99 G HA3 -0.197 3.696 3.960 -0.113 0.000 0.195 99 G C -1.708 173.233 174.900 0.070 0.000 1.012 99 G CA -0.080 44.988 45.100 -0.053 0.000 0.696 99 G HN -0.535 7.751 8.290 0.042 0.028 0.508 100 V N -0.408 119.628 119.914 0.203 0.000 2.547 100 V HA 0.282 4.648 4.120 0.240 -0.101 0.299 100 V C -0.599 175.641 176.094 0.243 0.000 1.040 100 V CA -2.203 60.233 62.300 0.227 0.000 0.913 100 V CB 1.096 32.970 31.823 0.085 0.000 0.992 100 V HN 0.019 8.658 8.190 0.144 -0.362 0.449 101 L N 6.795 128.073 121.223 0.092 0.000 2.534 101 L HA -0.186 3.764 4.340 -0.857 -0.124 0.271 101 L C 0.450 177.200 176.870 -0.200 0.000 1.178 101 L CA 1.432 56.079 54.840 -0.321 0.000 0.907 101 L CB -0.256 41.650 42.059 -0.254 0.000 1.164 101 L HN 0.742 9.084 8.230 0.187 0.000 0.482 102 T N 2.879 117.277 114.554 -0.261 0.000 3.056 102 T HA 0.023 4.311 4.350 -0.102 0.000 0.241 102 T C 0.080 174.690 174.700 -0.150 0.000 1.006 102 T CA 0.189 62.198 62.100 -0.151 0.000 1.115 102 T CB 1.788 70.588 68.868 -0.114 0.000 0.939 102 T HN 0.506 8.496 8.240 -0.417 0.000 0.462 103 N N 0.258 118.834 118.700 -0.207 0.000 2.331 103 N HA 0.153 4.825 4.740 -0.114 0.000 0.280 103 N C -2.434 172.971 175.510 -0.175 0.000 1.155 103 N CA 0.118 53.077 53.050 -0.151 0.000 0.822 103 N CB 3.005 41.428 38.487 -0.106 0.000 1.619 103 N HN -0.569 7.631 8.380 -0.300 0.000 0.476 104 I N 2.108 122.616 120.570 -0.105 0.000 2.361 104 I HA 0.076 4.192 4.170 -0.090 0.000 0.282 104 I C -1.723 174.377 176.117 -0.028 0.000 1.075 104 I CA -1.690 59.572 61.300 -0.064 0.000 1.205 104 I CB -1.432 36.556 38.000 -0.020 0.000 1.406 104 I HN 0.321 8.483 8.210 -0.079 0.000 0.481 105 D N 8.486 128.871 120.400 -0.025 0.000 2.422 105 D HA 0.056 4.684 4.640 -0.020 0.000 0.227 105 D C -1.627 174.675 176.300 0.003 0.000 1.190 105 D CA -0.779 53.214 54.000 -0.011 0.000 0.905 105 D CB 0.594 41.391 40.800 -0.007 0.000 1.034 105 D HN 0.291 8.638 8.370 -0.039 0.000 0.507 106 N N 4.261 122.948 118.700 -0.022 0.000 2.501 106 N HA 0.744 5.670 4.740 -0.058 -0.220 0.245 106 N C -0.902 174.542 175.510 -0.111 0.000 0.974 106 N CA -1.148 51.857 53.050 -0.075 0.000 0.941 106 N CB 1.539 39.965 38.487 -0.102 0.000 1.122 106 N HN -0.223 8.143 8.380 -0.023 0.000 0.507 107 K N 1.299 121.637 120.400 -0.104 0.000 2.433 107 K HA 0.694 4.955 4.320 -0.098 0.000 0.252 107 K C -3.014 173.521 176.600 -0.109 0.000 1.015 107 K CA -3.199 53.033 56.287 -0.091 0.000 0.860 107 K CB 0.526 32.999 32.500 -0.045 0.000 1.359 107 K HN 0.411 8.611 8.250 -0.083 0.000 0.452 108 P HA 0.028 4.498 4.420 -0.098 -0.108 0.272 108 P C -1.045 176.220 177.300 -0.058 0.000 1.223 108 P CA -0.289 62.766 63.100 -0.074 0.000 0.784 108 P CB 0.555 32.228 31.700 -0.044 0.000 0.923 109 A N 3.583 126.372 122.820 -0.051 0.000 2.336 109 A HA 0.053 4.341 4.320 -0.054 0.000 0.278 109 A C 0.069 177.630 177.584 -0.038 0.000 1.371 109 A CA -1.144 50.865 52.037 -0.046 0.000 0.842 109 A CB 1.607 20.583 19.000 -0.040 0.000 1.363 109 A HN 0.328 8.348 8.150 -0.048 0.101 0.517 110 L N -2.337 118.862 121.223 -0.041 0.000 2.476 110 L HA -0.062 4.258 4.340 -0.034 0.000 0.264 110 L C 1.378 178.239 176.870 -0.014 0.000 1.224 110 L CA -0.277 54.544 54.840 -0.032 0.000 0.821 110 L CB 0.400 42.437 42.059 -0.037 0.000 1.101 110 L HN 0.162 8.362 8.230 -0.051 0.000 0.488 111 S N -1.197 114.497 115.700 -0.009 0.000 2.603 111 S HA -0.132 4.341 4.470 0.005 0.000 0.229 111 S C 0.084 174.690 174.600 0.011 0.000 0.972 111 S CA 1.418 59.619 58.200 0.002 0.000 0.935 111 S CB 0.178 63.378 63.200 -0.000 0.000 0.769 111 S HN 0.337 8.639 8.310 -0.014 0.000 0.536 112 G N -1.262 107.543 108.800 0.009 0.000 2.726 112 G HA2 0.062 4.039 3.960 0.028 0.000 0.198 112 G HA3 0.062 4.034 3.960 0.019 0.000 0.198 112 G C -3.199 171.713 174.900 0.019 0.000 1.195 112 G CA -0.256 44.856 45.100 0.019 0.000 0.951 112 G HN -0.556 7.634 8.290 -0.000 0.100 0.532 113 N N 0.000 118.717 118.700 0.029 0.000 1.763 113 N HA 0.000 4.748 4.740 0.013 0.000 0.220 113 N CA 0.000 53.070 53.050 0.033 0.000 0.885 113 N CB 0.000 38.526 38.487 0.066 0.000 1.341 113 N HN 0.000 8.399 8.380 0.031 0.000 0.667