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 2hgf_1_A DATA FIRST_RESID 31 DATA SEQUENCE GQRKRRNTIH EFKKSAKTTL IKIDPALKIK TKKVNTADQc ANRcTRNKGL DATA SEQUENCE PFTcKAFVFD KARKQcLWFP FNSMSSGVKK EFGHEFDLYE NKDYIRN 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 31 G C 0.000 174.901 174.900 0.001 0.000 0.946 31 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 32 Q N 1.466 121.268 119.800 0.002 0.000 4.095 32 Q HA 0.018 4.362 4.340 0.006 0.000 0.145 32 Q C 0.226 176.231 176.000 0.009 0.000 0.849 32 Q CA -0.213 55.594 55.803 0.006 0.000 0.832 32 Q CB 0.805 29.547 28.738 0.006 0.000 1.511 32 Q HN -0.253 8.018 8.270 0.001 0.000 0.477 33 R N 2.450 122.956 120.500 0.010 0.000 2.133 33 R HA -0.321 4.025 4.340 0.010 0.000 0.247 33 R C 0.693 177.009 176.300 0.028 0.000 1.151 33 R CA 2.116 58.225 56.100 0.015 0.000 0.971 33 R CB 0.019 30.326 30.300 0.011 0.000 0.866 33 R HN 0.453 8.727 8.270 0.006 0.000 0.447 34 K N -1.230 119.188 120.400 0.030 0.000 6.244 34 K HA -0.473 3.866 4.320 0.032 0.000 0.320 34 K C 1.508 178.140 176.600 0.054 0.000 0.632 34 K CA 2.907 59.214 56.287 0.034 0.000 1.101 34 K CB -1.166 31.347 32.500 0.020 0.000 0.782 34 K HN 0.208 8.455 8.250 0.026 0.019 0.907 35 R N -1.597 118.932 120.500 0.048 0.000 2.193 35 R HA -0.133 4.258 4.340 0.085 0.000 0.213 35 R C 1.401 177.751 176.300 0.084 0.000 1.055 35 R CA 1.745 57.887 56.100 0.070 0.000 0.995 35 R CB -0.084 30.245 30.300 0.049 0.000 0.893 35 R HN -0.113 8.177 8.270 0.035 0.000 0.459 36 R N -1.746 118.789 120.500 0.058 0.000 2.136 36 R HA -0.389 3.974 4.340 0.038 0.000 0.242 36 R C -0.135 176.200 176.300 0.058 0.000 1.131 36 R CA 3.006 59.132 56.100 0.044 0.000 0.937 36 R CB 0.016 30.328 30.300 0.020 0.000 0.863 36 R HN 0.295 8.456 8.270 0.045 0.136 0.435 37 N N -4.025 114.714 118.700 0.066 0.000 2.359 37 N HA -0.203 4.650 4.740 -0.022 -0.126 0.261 37 N C 0.966 176.548 175.510 0.120 0.000 1.267 37 N CA 1.406 54.484 53.050 0.047 0.000 0.864 37 N CB -0.165 38.365 38.487 0.071 0.000 1.063 37 N HN -0.054 8.367 8.380 0.068 0.000 0.474 38 T N 0.104 114.713 114.554 0.092 0.000 3.054 38 T HA 0.179 4.694 4.350 0.276 0.000 0.255 38 T C 0.533 175.448 174.700 0.359 0.000 1.035 38 T CA -0.443 61.814 62.100 0.262 0.000 0.941 38 T CB 0.423 69.489 68.868 0.329 0.000 1.026 38 T HN 0.617 8.863 8.240 0.011 0.000 0.533 39 I N 1.583 122.154 120.570 0.001 0.000 2.657 39 I HA -0.379 3.790 4.170 -0.001 0.000 0.261 39 I C 0.118 176.331 176.117 0.159 0.000 1.212 39 I CA 2.380 63.668 61.300 -0.019 0.000 1.453 39 I CB 0.014 37.805 38.000 -0.349 0.000 1.092 39 I HN -0.118 7.947 8.210 -0.145 0.058 0.452 40 H N -3.131 116.143 119.070 0.340 0.000 2.543 40 H HA 0.012 4.720 4.556 0.253 0.000 0.269 40 H C 0.590 176.077 175.328 0.264 0.000 1.005 40 H CA 0.892 57.097 56.048 0.263 0.000 1.146 40 H CB -1.265 28.598 29.762 0.169 0.000 1.353 40 H HN 0.193 8.368 8.280 -0.065 0.066 0.595 41 E N -3.045 117.415 120.200 0.432 0.000 2.539 41 E HA 0.218 4.663 4.350 0.159 0.000 0.215 41 E C -1.011 175.628 176.600 0.065 0.000 0.965 41 E CA -0.293 56.224 56.400 0.195 0.000 1.019 41 E CB 1.800 31.553 29.700 0.089 0.000 1.059 41 E HN -0.098 8.444 8.360 0.627 0.194 0.496 42 F N -0.560 119.506 119.950 0.193 0.000 2.403 42 F HA 0.088 4.764 4.527 0.146 -0.061 0.326 42 F C -0.194 175.648 175.800 0.069 0.000 1.081 42 F CA -0.670 57.423 58.000 0.155 0.000 1.041 42 F CB 1.737 40.868 39.000 0.218 0.000 1.234 42 F HN -0.775 7.919 8.300 0.840 0.109 0.503 43 K N 2.084 122.576 120.400 0.153 0.000 2.338 43 K HA -0.068 4.274 4.320 0.036 0.000 0.290 43 K C -0.620 175.912 176.600 -0.113 0.000 1.069 43 K CA -0.556 55.744 56.287 0.022 0.000 0.941 43 K CB 0.496 32.991 32.500 -0.008 0.000 1.023 43 K HN 0.776 8.996 8.250 0.156 0.123 0.477 44 K N 6.964 127.284 120.400 -0.132 0.000 2.276 44 K HA 0.173 4.189 4.320 -0.754 -0.149 0.285 44 K C -0.535 175.911 176.600 -0.257 0.000 1.062 44 K CA -0.197 55.883 56.287 -0.346 0.000 0.918 44 K CB 0.322 32.729 32.500 -0.156 0.000 1.055 44 K HN 0.123 8.354 8.250 -0.032 0.000 0.477 45 S N 8.927 124.430 115.700 -0.328 0.000 2.312 45 S HA 0.140 4.539 4.470 -0.119 0.000 0.173 45 S C -1.500 173.026 174.600 -0.124 0.000 1.488 45 S CA -0.412 57.683 58.200 -0.174 0.000 1.239 45 S CB 1.260 64.366 63.200 -0.157 0.000 1.215 45 S HN 0.236 8.230 8.310 -0.526 0.000 0.438 46 A N 3.798 126.584 122.820 -0.058 0.000 2.429 46 A HA 0.022 4.597 4.320 0.076 -0.209 0.242 46 A C 0.248 177.914 177.584 0.138 0.000 1.088 46 A CA 0.281 52.353 52.037 0.058 0.000 0.784 46 A CB 0.449 19.500 19.000 0.085 0.000 1.038 46 A HN 0.104 8.216 8.150 -0.063 0.000 0.501 47 K N -4.859 115.702 120.400 0.268 0.000 3.209 47 K HA -0.388 4.455 4.320 0.652 -0.132 0.289 47 K C -1.449 175.452 176.600 0.501 0.000 1.191 47 K CA 1.447 58.058 56.287 0.540 0.000 0.851 47 K CB -1.771 30.987 32.500 0.430 0.000 1.242 47 K HN -0.092 8.312 8.250 0.257 0.000 0.480 48 T N -2.583 112.148 114.554 0.296 0.000 3.032 48 T HA 0.357 4.817 4.350 0.184 0.000 0.312 48 T C -1.385 173.332 174.700 0.030 0.000 1.078 48 T CA -0.385 61.795 62.100 0.133 0.000 1.028 48 T CB 3.160 72.009 68.868 -0.031 0.000 1.091 48 T HN -0.821 7.524 8.240 0.246 0.043 0.457 49 T N 4.263 118.800 114.554 -0.028 0.000 2.693 49 T HA 0.317 4.460 4.350 -0.345 0.000 0.278 49 T C -2.115 172.383 174.700 -0.335 0.000 0.994 49 T CA -2.773 59.160 62.100 -0.278 0.000 1.033 49 T CB 1.953 70.567 68.868 -0.424 0.000 1.342 49 T HN -0.061 8.098 8.240 0.056 0.114 0.538 50 L N -0.709 120.145 121.223 -0.615 0.000 2.341 50 L HA 0.348 4.661 4.340 -0.284 -0.144 0.254 50 L C -1.636 175.033 176.870 -0.335 0.000 1.040 50 L CA -0.776 53.723 54.840 -0.567 0.000 0.837 50 L CB 4.545 46.095 42.059 -0.848 0.000 1.425 50 L HN 0.119 7.863 8.230 -0.809 0.000 0.414 51 I N -1.950 118.622 120.570 0.002 0.000 4.235 51 I HA 0.300 4.718 4.170 0.413 0.000 0.228 51 I C -1.745 174.596 176.117 0.372 0.000 1.088 51 I CA -1.537 59.917 61.300 0.257 0.000 1.466 51 I CB 2.569 40.638 38.000 0.115 0.000 1.351 51 I HN 0.860 8.944 8.210 -0.030 0.108 0.433 52 K N -0.192 120.319 120.400 0.186 0.000 2.583 52 K HA 0.148 4.325 4.320 -0.237 0.000 0.260 52 K C -2.381 174.211 176.600 -0.014 0.000 0.931 52 K CA -0.363 55.945 56.287 0.036 0.000 0.849 52 K CB 2.418 35.093 32.500 0.292 0.000 1.347 52 K HN -0.180 8.153 8.250 0.138 0.000 0.425 53 I N -1.994 118.520 120.570 -0.093 0.000 4.670 53 I HA 0.176 4.336 4.170 -0.016 0.000 0.339 53 I C -0.411 175.673 176.117 -0.054 0.000 1.310 53 I CA -0.482 60.787 61.300 -0.051 0.000 1.288 53 I CB 1.403 39.368 38.000 -0.058 0.000 1.427 53 I HN 1.138 9.132 8.210 -0.191 0.101 0.494 54 D N 2.704 123.052 120.400 -0.087 0.000 2.313 54 D HA 0.289 4.901 4.640 -0.047 0.000 0.247 54 D C -0.453 175.837 176.300 -0.016 0.000 1.094 54 D CA -1.891 52.074 54.000 -0.059 0.000 0.925 54 D CB 1.810 42.554 40.800 -0.094 0.000 1.188 54 D HN -0.150 8.094 8.370 -0.143 0.040 0.430 55 P HA -0.092 4.340 4.420 0.021 0.000 0.217 55 P C -0.564 176.757 177.300 0.035 0.000 1.150 55 P CA 1.251 64.362 63.100 0.018 0.000 0.832 55 P CB 0.215 31.924 31.700 0.016 0.000 0.787 56 A N -3.032 119.810 122.820 0.036 0.000 3.012 56 A HA 0.133 4.497 4.320 0.073 0.000 0.295 56 A C -1.336 176.302 177.584 0.091 0.000 1.338 56 A CA -0.418 51.657 52.037 0.065 0.000 0.981 56 A CB 0.053 19.089 19.000 0.060 0.000 1.091 56 A HN -0.165 7.983 8.150 0.020 0.014 0.602 57 L N -1.554 119.722 121.223 0.089 0.000 2.491 57 L HA 0.137 4.616 4.340 0.230 0.000 0.267 57 L C -1.795 175.200 176.870 0.209 0.000 0.971 57 L CA 0.651 55.588 54.840 0.162 0.000 0.857 57 L CB 2.019 44.070 42.059 -0.012 0.000 1.226 57 L HN -0.677 7.509 8.230 0.067 0.084 0.408 58 K N 3.188 123.712 120.400 0.206 0.000 1.884 58 K HA 0.239 4.642 4.320 0.138 0.000 0.250 58 K C -1.571 175.019 176.600 -0.016 0.000 1.009 58 K CA -2.527 53.836 56.287 0.126 0.000 0.925 58 K CB 2.979 35.545 32.500 0.111 0.000 1.839 58 K HN 0.014 8.372 8.250 0.180 0.000 0.735 59 I N -5.885 114.626 120.570 -0.098 0.000 3.437 59 I HA 0.414 4.332 4.170 -0.570 -0.090 0.319 59 I C -1.576 174.514 176.117 -0.045 0.000 1.259 59 I CA -1.746 59.355 61.300 -0.333 0.000 0.927 59 I CB 3.532 41.159 38.000 -0.623 0.000 1.322 59 I HN -0.195 8.013 8.210 -0.004 0.000 0.473 60 K N -0.790 119.594 120.400 -0.028 0.000 2.527 60 K HA 0.427 4.845 4.320 0.164 0.000 0.260 60 K C -2.486 174.189 176.600 0.125 0.000 0.937 60 K CA -1.094 55.326 56.287 0.222 0.000 0.826 60 K CB 4.002 36.828 32.500 0.543 0.000 1.359 60 K HN 0.135 8.221 8.250 -0.273 0.000 0.434 61 T N 0.743 115.369 114.554 0.121 0.000 2.912 61 T HA 0.822 5.257 4.350 -0.258 -0.240 0.299 61 T C -1.368 173.362 174.700 0.050 0.000 1.052 61 T CA -1.726 60.345 62.100 -0.049 0.000 0.996 61 T CB 2.468 71.309 68.868 -0.045 0.000 1.070 61 T HN -0.004 8.336 8.240 0.167 0.000 0.465 62 K N 2.959 123.311 120.400 -0.079 0.000 2.565 62 K HA 0.205 4.578 4.320 0.088 0.000 0.251 62 K C -1.707 174.889 176.600 -0.007 0.000 0.956 62 K CA -0.561 55.763 56.287 0.060 0.000 0.809 62 K CB 2.880 35.572 32.500 0.321 0.000 1.267 62 K HN 0.136 8.212 8.250 -0.288 0.000 0.438 63 K N 5.337 125.750 120.400 0.021 0.000 2.469 63 K HA -0.263 4.056 4.320 -0.002 0.000 0.274 63 K C -1.084 175.544 176.600 0.047 0.000 0.983 63 K CA 1.628 57.925 56.287 0.017 0.000 0.974 63 K CB 0.353 32.864 32.500 0.018 0.000 0.913 63 K HN 0.340 8.610 8.250 0.034 0.000 0.493 64 V N 3.253 123.212 119.914 0.074 0.000 3.076 64 V HA 0.067 4.235 4.120 0.080 0.000 0.311 64 V C -1.850 174.348 176.094 0.172 0.000 1.461 64 V CA -2.824 59.544 62.300 0.113 0.000 1.029 64 V CB 3.585 35.480 31.823 0.119 0.000 1.061 64 V HN 0.794 8.907 8.190 0.069 0.119 0.474 65 N N -0.545 118.247 118.700 0.154 0.000 2.672 65 N HA 0.035 4.890 4.740 0.191 0.000 0.229 65 N C -1.314 174.257 175.510 0.102 0.000 1.043 65 N CA 0.583 53.723 53.050 0.150 0.000 0.932 65 N CB 1.914 40.421 38.487 0.033 0.000 1.500 65 N HN 0.370 8.798 8.380 0.080 0.000 0.445 66 T N -6.443 107.914 114.554 -0.329 0.000 2.864 66 T HA 0.218 3.275 4.350 -2.154 0.000 0.299 66 T C -0.721 173.261 174.700 -1.197 0.000 1.166 66 T CA -1.924 59.499 62.100 -1.128 0.000 1.007 66 T CB 3.326 71.904 68.868 -0.483 0.000 1.219 66 T HN -0.953 7.157 8.240 -0.217 0.000 0.506 67 A N 0.750 122.750 122.820 -1.366 0.000 1.908 67 A HA -0.342 3.680 4.320 -0.496 0.000 0.218 67 A C 0.984 178.242 177.584 -0.543 0.000 1.181 67 A CA 3.492 55.117 52.037 -0.687 0.000 0.627 67 A CB -0.350 18.407 19.000 -0.405 0.000 0.818 67 A HN 0.694 7.884 8.150 -1.600 0.000 0.445 68 D N -2.746 117.401 120.400 -0.420 0.000 2.191 68 D HA -0.372 4.080 4.640 -0.312 0.000 0.195 68 D C 1.794 177.923 176.300 -0.285 0.000 1.003 68 D CA 3.296 57.115 54.000 -0.302 0.000 0.867 68 D CB -0.675 40.011 40.800 -0.191 0.000 0.926 68 D HN 0.388 8.513 8.370 -0.403 0.003 0.450 69 Q N -0.585 119.049 119.800 -0.277 0.000 1.990 69 Q HA -0.299 3.953 4.340 -0.148 0.000 0.200 69 Q C 2.204 178.075 176.000 -0.216 0.000 0.980 69 Q CA 3.249 58.937 55.803 -0.192 0.000 0.832 69 Q CB -0.277 28.374 28.738 -0.145 0.000 0.897 69 Q HN -0.445 7.514 8.270 -0.325 0.117 0.427 70 c N -0.040 118.395 118.600 -0.275 0.000 2.385 70 c HA -0.470 4.175 4.570 0.125 0.000 0.275 70 c C 2.047 175.779 174.090 -0.597 0.000 1.199 70 c CA 4.021 60.163 56.329 -0.311 0.000 1.782 70 c CB -1.801 40.334 42.510 -0.624 0.000 2.068 70 c HN -0.587 7.466 8.230 -0.297 0.000 0.471 71 A N -0.185 122.169 122.820 -0.777 0.000 1.852 71 A HA -0.557 3.158 4.320 -1.008 0.000 0.217 71 A C 1.739 179.106 177.584 -0.361 0.000 1.215 71 A CA 3.769 55.405 52.037 -0.668 0.000 0.641 71 A CB -1.092 17.657 19.000 -0.420 0.000 0.838 71 A HN 0.281 8.012 8.150 -0.693 0.003 0.450 72 N N -1.643 116.916 118.700 -0.235 0.000 2.091 72 N HA -0.337 4.336 4.740 -0.110 0.000 0.193 72 N C 2.345 177.734 175.510 -0.201 0.000 1.021 72 N CA 2.941 55.897 53.050 -0.156 0.000 0.862 72 N CB -0.451 37.965 38.487 -0.118 0.000 1.018 72 N HN -0.602 7.638 8.380 -0.233 0.000 0.429 73 R N -1.924 118.440 120.500 -0.226 0.000 2.280 73 R HA -0.054 4.098 4.340 -0.313 0.000 0.207 73 R C 0.538 176.468 176.300 -0.616 0.000 1.043 73 R CA 1.668 57.570 56.100 -0.330 0.000 1.006 73 R CB -0.264 29.968 30.300 -0.114 0.000 0.885 73 R HN -0.279 7.804 8.270 -0.194 0.071 0.467 74 c N -3.067 115.235 118.600 -0.496 0.000 2.535 74 c HA 0.216 4.281 4.570 -0.841 0.000 0.310 74 c C 0.888 174.843 174.090 -0.226 0.000 1.344 74 c CA 0.012 56.033 56.329 -0.514 0.000 1.831 74 c CB 0.596 42.797 42.510 -0.514 0.000 2.284 74 c HN 0.262 7.968 8.230 -0.397 0.286 0.523 75 T N 1.273 115.761 114.554 -0.110 0.000 2.701 75 T HA -0.221 4.198 4.350 0.115 0.000 0.263 75 T C 0.798 175.450 174.700 -0.080 0.000 1.040 75 T CA 2.272 64.382 62.100 0.016 0.000 1.147 75 T CB -0.404 68.505 68.868 0.069 0.000 0.865 75 T HN 0.298 8.319 8.240 -0.169 0.118 0.426 76 R N 2.743 123.164 120.500 -0.131 0.000 3.501 76 R HA -0.368 3.916 4.340 -0.093 0.000 0.332 76 R C -0.120 176.077 176.300 -0.171 0.000 0.776 76 R CA 0.907 56.924 56.100 -0.139 0.000 1.007 76 R CB -1.278 28.918 30.300 -0.173 0.000 0.929 76 R HN -0.686 7.497 8.270 -0.145 0.000 0.372 77 N N 2.630 121.258 118.700 -0.120 0.000 2.237 77 N HA -0.162 4.471 4.740 -0.179 0.000 0.261 77 N C 0.685 176.104 175.510 -0.151 0.000 1.267 77 N CA 0.492 53.462 53.050 -0.133 0.000 0.901 77 N CB 0.410 38.863 38.487 -0.057 0.000 0.986 77 N HN -0.409 7.925 8.380 -0.076 0.000 0.450 78 K N -1.960 118.365 120.400 -0.125 0.000 2.914 78 K HA -0.380 3.879 4.320 -0.103 0.000 0.253 78 K C -0.615 175.888 176.600 -0.163 0.000 0.986 78 K CA 1.378 57.593 56.287 -0.119 0.000 0.730 78 K CB -0.953 31.495 32.500 -0.088 0.000 1.228 78 K HN 0.531 8.721 8.250 -0.100 0.000 0.483 79 G N -4.085 104.575 108.800 -0.233 0.000 2.754 79 G HA2 0.098 3.923 3.960 -0.224 0.000 0.205 79 G HA3 0.098 3.865 3.960 -0.321 0.000 0.205 79 G C -1.462 173.212 174.900 -0.376 0.000 1.213 79 G CA -0.144 44.786 45.100 -0.284 0.000 0.616 79 G HN -0.088 8.003 8.290 -0.255 0.046 0.900 80 L N -0.009 120.894 121.223 -0.533 0.000 2.334 80 L HA 0.515 4.402 4.340 -0.755 0.000 0.277 80 L C -0.594 175.781 176.870 -0.824 0.000 1.075 80 L CA -3.647 50.648 54.840 -0.908 0.000 0.804 80 L CB -1.230 40.013 42.059 -1.359 0.000 1.174 80 L HN -0.214 7.721 8.230 -0.493 0.000 0.438 81 P HA -0.064 4.278 4.420 -0.130 0.000 0.226 81 P C -0.705 176.553 177.300 -0.069 0.000 1.146 81 P CA 1.625 64.608 63.100 -0.196 0.000 0.773 81 P CB -0.028 31.738 31.700 0.110 0.000 0.772 82 F N -9.419 110.550 119.950 0.031 0.000 2.735 82 F HA 0.383 4.971 4.527 0.101 0.000 0.308 82 F C -0.974 174.847 175.800 0.035 0.000 1.112 82 F CA -2.940 55.102 58.000 0.070 0.000 1.235 82 F CB -0.248 38.807 39.000 0.091 0.000 1.027 82 F HN -0.822 6.196 8.300 -2.016 0.072 0.528 83 T N 0.071 114.463 114.554 -0.269 0.000 5.060 83 T HA -0.374 3.823 4.350 -0.255 0.000 0.309 83 T C -0.871 173.673 174.700 -0.261 0.000 1.248 83 T CA 1.901 63.872 62.100 -0.216 0.000 2.322 83 T CB -1.335 67.546 68.868 0.022 0.000 1.982 83 T HN 0.009 7.806 8.240 -0.445 0.176 0.955 84 c N -1.530 116.991 118.600 -0.131 0.000 2.738 84 c HA -0.363 4.734 4.570 0.877 0.000 0.270 84 c C 0.106 174.317 174.090 0.202 0.000 1.049 84 c CA 0.135 56.646 56.329 0.303 0.000 2.684 84 c CB -1.575 40.944 42.510 0.014 0.000 1.606 84 c HN 0.038 7.878 8.230 -0.552 0.059 0.416 85 K N 2.522 123.110 120.400 0.313 0.000 2.296 85 K HA -0.158 4.033 4.320 -0.215 0.000 0.200 85 K C -0.476 176.310 176.600 0.310 0.000 1.048 85 K CA 1.929 58.313 56.287 0.161 0.000 0.966 85 K CB 0.667 33.353 32.500 0.310 0.000 0.754 85 K HN -0.077 8.531 8.250 0.597 0.000 0.466 86 A N -4.597 118.459 122.820 0.392 0.000 2.608 86 A HA 0.833 5.633 4.320 0.506 -0.177 0.292 86 A C -2.402 175.484 177.584 0.503 0.000 1.066 86 A CA -0.871 51.398 52.037 0.387 0.000 0.676 86 A CB 3.056 22.138 19.000 0.137 0.000 1.277 86 A HN -0.315 8.038 8.150 0.384 0.027 0.413 87 F N -5.789 114.370 119.950 0.348 0.000 3.016 87 F HA 0.973 5.960 4.527 0.402 -0.218 0.324 87 F C -2.863 173.086 175.800 0.249 0.000 1.196 87 F CA -1.775 56.398 58.000 0.288 0.000 0.929 87 F CB 2.521 41.617 39.000 0.161 0.000 1.440 87 F HN 1.163 9.125 8.300 -0.290 0.164 0.505 88 V N -2.506 117.652 119.914 0.407 0.000 3.087 88 V HA 0.635 5.038 4.120 0.305 -0.100 0.306 88 V C -2.321 174.007 176.094 0.390 0.000 1.187 88 V CA -1.733 60.725 62.300 0.264 0.000 0.999 88 V CB 4.946 36.707 31.823 -0.104 0.000 1.049 88 V HN 0.154 8.444 8.190 0.336 0.101 0.431 89 F N 5.244 125.415 119.950 0.368 0.000 2.460 89 F HA 0.682 5.530 4.527 0.200 -0.201 0.341 89 F C -1.808 174.295 175.800 0.505 0.000 1.130 89 F CA -2.717 55.485 58.000 0.337 0.000 0.962 89 F CB 3.091 42.267 39.000 0.292 0.000 1.171 89 F HN -0.167 8.390 8.300 0.605 0.106 0.436 90 D N 9.391 129.610 120.400 -0.303 0.000 2.344 90 D HA 0.076 4.306 4.640 -0.684 0.000 0.253 90 D C 0.688 176.287 176.300 -1.168 0.000 1.255 90 D CA -0.343 53.217 54.000 -0.733 0.000 0.894 90 D CB 0.250 40.603 40.800 -0.745 0.000 1.067 90 D HN 0.408 8.599 8.370 -0.108 0.115 0.492 91 K N 5.656 125.533 120.400 -0.872 0.000 2.283 91 K HA -0.297 3.662 4.320 -0.601 0.000 0.202 91 K C 0.721 177.136 176.600 -0.307 0.000 1.048 91 K CA 3.132 59.117 56.287 -0.503 0.000 0.948 91 K CB 0.211 32.668 32.500 -0.072 0.000 0.742 91 K HN 0.598 8.430 8.250 -0.535 0.097 0.458 92 A N -6.303 116.301 122.820 -0.361 0.000 2.308 92 A HA 0.007 4.218 4.320 -0.182 0.000 0.217 92 A C 0.126 177.552 177.584 -0.264 0.000 1.216 92 A CA 0.812 52.693 52.037 -0.261 0.000 0.864 92 A CB -0.180 18.656 19.000 -0.272 0.000 0.902 92 A HN -0.215 7.622 8.150 -0.470 0.031 0.499 93 R N -3.011 117.280 120.500 -0.349 0.000 2.531 93 R HA 0.046 4.267 4.340 -0.197 0.000 0.316 93 R C -0.551 175.614 176.300 -0.225 0.000 0.955 93 R CA -1.790 54.146 56.100 -0.273 0.000 1.120 93 R CB 0.663 30.750 30.300 -0.355 0.000 1.361 93 R HN -0.679 7.120 8.270 -0.473 0.187 0.534 94 K N -1.728 118.503 120.400 -0.283 0.000 3.177 94 K HA -0.427 3.867 4.320 -0.075 -0.020 0.266 94 K C -1.492 175.085 176.600 -0.039 0.000 0.937 94 K CA 1.071 57.301 56.287 -0.094 0.000 0.702 94 K CB -2.932 29.593 32.500 0.042 0.000 1.365 94 K HN 0.128 8.042 8.250 -0.381 0.107 0.466 95 Q N -4.033 115.659 119.800 -0.180 0.000 2.378 95 Q HA 0.327 4.739 4.340 -0.012 -0.080 0.276 95 Q C -1.337 174.667 176.000 0.007 0.000 1.083 95 Q CA -1.249 54.524 55.803 -0.050 0.000 0.856 95 Q CB 5.418 34.119 28.738 -0.062 0.000 1.383 95 Q HN -0.517 7.498 8.270 -0.426 -0.000 0.458 96 c N -1.002 117.520 118.600 -0.131 0.000 2.561 96 c HA 0.849 5.481 4.570 -0.172 -0.165 0.319 96 c C -1.305 172.426 174.090 -0.598 0.000 1.198 96 c CA -1.092 54.983 56.329 -0.422 0.000 1.665 96 c CB 3.053 45.051 42.510 -0.852 0.000 2.258 96 c HN 0.361 8.402 8.230 -0.151 0.098 0.493 97 L N 1.628 122.473 121.223 -0.629 0.000 2.563 97 L HA 0.679 4.973 4.340 -0.508 -0.258 0.259 97 L C -1.028 175.587 176.870 -0.426 0.000 1.034 97 L CA -0.379 54.158 54.840 -0.505 0.000 0.899 97 L CB 2.774 44.681 42.059 -0.254 0.000 1.159 97 L HN 0.469 8.379 8.230 -0.534 0.000 0.456 98 W N 1.341 122.603 121.300 -0.063 0.000 2.304 98 W HA 0.060 5.027 4.660 0.349 -0.097 0.313 98 W C -0.868 175.484 176.519 -0.278 0.000 1.323 98 W CA -0.118 57.281 57.345 0.090 0.000 1.223 98 W CB 0.356 29.931 29.460 0.192 0.000 1.237 98 W HN 0.252 8.283 8.180 -0.248 0.000 0.535 99 F N 1.335 121.226 119.950 -0.097 0.000 2.443 99 F HA 0.326 4.343 4.527 -0.850 0.000 0.335 99 F C -1.522 173.635 175.800 -1.071 0.000 1.104 99 F CA -2.488 55.036 58.000 -0.792 0.000 1.013 99 F CB 2.024 40.489 39.000 -0.891 0.000 1.136 99 F HN 1.182 9.607 8.300 0.437 0.138 0.470 100 P HA -0.049 3.838 4.420 -0.888 0.000 0.242 100 P C -2.315 174.892 177.300 -0.156 0.000 1.197 100 P CA 0.339 62.847 63.100 -0.986 0.000 0.765 100 P CB -0.340 30.916 31.700 -0.741 0.000 0.936 101 F N -10.200 109.773 119.950 0.039 0.000 3.016 101 F HA 0.298 4.894 4.527 0.115 0.000 0.324 101 F C -2.237 173.600 175.800 0.062 0.000 1.196 101 F CA -2.352 55.696 58.000 0.079 0.000 0.929 101 F CB 1.327 40.350 39.000 0.039 0.000 1.440 101 F HN -0.802 6.560 8.300 -1.385 0.107 0.505 102 N N -2.272 116.655 118.700 0.378 0.000 2.966 102 N HA 0.397 5.240 4.740 0.068 -0.062 0.314 102 N C 1.031 176.644 175.510 0.170 0.000 1.397 102 N CA -1.597 51.560 53.050 0.177 0.000 0.776 102 N CB 3.031 41.580 38.487 0.103 0.000 1.576 102 N HN -0.442 8.183 8.380 0.408 0.000 0.592 103 S N -0.351 115.369 115.700 0.033 0.000 2.537 103 S HA -0.282 4.177 4.470 -0.019 0.000 0.240 103 S C 0.568 175.162 174.600 -0.010 0.000 0.981 103 S CA 3.448 61.641 58.200 -0.013 0.000 0.948 103 S CB -0.127 63.039 63.200 -0.057 0.000 0.759 103 S HN 0.877 9.710 8.310 -0.012 -0.530 0.531 104 M N -1.052 118.558 119.600 0.017 0.000 2.435 104 M HA 0.074 4.547 4.480 -0.011 0.000 0.265 104 M C 0.426 176.727 176.300 0.003 0.000 1.104 104 M CA 0.410 55.714 55.300 0.006 0.000 1.140 104 M CB 0.078 32.691 32.600 0.021 0.000 1.372 104 M HN -0.115 8.126 8.290 0.043 0.075 0.456 105 S N -0.329 115.386 115.700 0.025 0.000 2.611 105 S HA -0.165 4.315 4.470 0.017 0.000 0.252 105 S C -0.421 174.121 174.600 -0.095 0.000 1.369 105 S CA 0.440 58.632 58.200 -0.013 0.000 0.975 105 S CB 0.882 64.088 63.200 0.010 0.000 0.937 105 S HN -0.567 7.680 8.310 0.076 0.109 0.584 106 S N 0.791 116.422 115.700 -0.116 0.000 2.748 106 S HA 0.027 4.434 4.470 -0.104 0.000 0.299 106 S C 0.154 174.642 174.600 -0.187 0.000 1.119 106 S CA -0.150 57.978 58.200 -0.120 0.000 0.997 106 S CB 1.187 64.345 63.200 -0.071 0.000 1.223 106 S HN 0.032 8.285 8.310 -0.095 0.000 0.541 107 G N 0.191 108.907 108.800 -0.140 0.000 2.402 107 G HA2 -0.258 3.638 3.960 -0.106 0.000 0.300 107 G HA3 -0.258 3.941 3.960 -0.135 -0.320 0.300 107 G C -2.129 172.629 174.900 -0.236 0.000 0.987 107 G CA 1.166 46.177 45.100 -0.148 0.000 0.881 107 G HN 0.357 8.586 8.290 -0.101 0.000 0.512 108 V N -4.100 115.658 119.914 -0.259 0.000 3.202 108 V HA 0.222 4.247 4.120 -0.291 -0.080 0.306 108 V C -2.350 173.635 176.094 -0.180 0.000 1.283 108 V CA -2.570 59.531 62.300 -0.331 0.000 1.065 108 V CB 3.413 34.806 31.823 -0.717 0.000 1.079 108 V HN -0.554 7.483 8.190 -0.202 0.031 0.448 109 K N -0.131 120.192 120.400 -0.128 0.000 2.579 109 K HA 0.216 4.488 4.320 -0.081 0.000 0.284 109 K C -2.052 174.509 176.600 -0.065 0.000 0.990 109 K CA -1.022 55.219 56.287 -0.077 0.000 0.880 109 K CB 2.987 35.457 32.500 -0.050 0.000 1.488 109 K HN -0.037 8.140 8.250 -0.122 0.000 0.425 110 K N 0.769 121.129 120.400 -0.066 0.000 2.098 110 K HA 0.094 4.413 4.320 -0.125 -0.074 0.258 110 K C -0.859 175.714 176.600 -0.045 0.000 0.973 110 K CA -0.347 55.890 56.287 -0.084 0.000 0.898 110 K CB 1.488 33.934 32.500 -0.089 0.000 1.057 110 K HN 0.301 8.514 8.250 -0.061 0.000 0.447 111 E N 1.015 121.194 120.200 -0.035 0.000 2.604 111 E HA 0.288 4.678 4.350 0.067 0.000 0.201 111 E C -0.882 175.820 176.600 0.170 0.000 0.728 111 E CA -1.083 55.355 56.400 0.063 0.000 1.030 111 E CB 2.915 32.660 29.700 0.074 0.000 1.759 111 E HN 0.542 8.698 8.360 -0.093 0.149 0.377 112 F N -1.679 118.295 119.950 0.040 0.000 2.155 112 F HA 0.363 4.921 4.527 0.051 0.000 0.201 112 F C -1.022 174.920 175.800 0.237 0.000 1.334 112 F CA -1.217 56.830 58.000 0.078 0.000 1.201 112 F CB 2.406 41.422 39.000 0.027 0.000 1.983 112 F HN 0.237 8.724 8.300 0.311 0.000 0.122 113 G N -3.298 105.400 108.800 -0.169 0.000 2.227 113 G HA2 -0.181 3.695 3.960 -0.140 0.000 0.168 113 G HA3 -0.181 3.964 3.960 0.309 0.000 0.168 113 G C -0.404 174.186 174.900 -0.516 0.000 1.006 113 G CA -0.249 44.760 45.100 -0.152 0.000 0.684 113 G HN -0.006 7.847 8.290 -0.727 0.000 0.489 114 H N -1.664 116.492 119.070 -1.523 0.000 5.079 114 H HA -0.473 3.358 4.556 -1.208 0.000 0.060 114 H C -0.629 174.521 175.328 -0.297 0.000 0.559 114 H CA 2.954 58.416 56.048 -0.976 0.000 0.996 114 H CB -0.672 28.732 29.762 -0.598 0.000 0.490 114 H HN 0.339 6.771 8.280 -3.080 0.000 0.776 115 E N -2.117 117.993 120.200 -0.150 0.000 2.651 115 E HA 0.206 4.546 4.350 -0.017 0.000 0.208 115 E C -0.523 176.031 176.600 -0.076 0.000 0.997 115 E CA -0.806 55.528 56.400 -0.109 0.000 1.020 115 E CB 1.118 30.689 29.700 -0.214 0.000 1.052 115 E HN 0.347 8.480 8.360 -0.244 0.080 0.465 116 F N 0.567 120.493 119.950 -0.040 0.000 2.112 116 F HA 0.007 4.659 4.527 -0.131 -0.203 0.268 116 F C -0.282 175.559 175.800 0.070 0.000 1.100 116 F CA 0.899 58.882 58.000 -0.028 0.000 1.170 116 F CB 1.584 40.594 39.000 0.017 0.000 1.714 116 F HN -0.421 7.913 8.300 0.154 0.058 0.525 117 D N -3.524 117.140 120.400 0.440 0.000 2.886 117 D HA 0.163 4.890 4.640 0.144 0.000 0.216 117 D C -2.143 174.167 176.300 0.016 0.000 1.256 117 D CA -0.218 53.925 54.000 0.238 0.000 0.844 117 D CB 4.547 45.675 40.800 0.546 0.000 1.669 117 D HN -0.007 8.637 8.370 0.456 0.000 0.513 118 L N 3.246 124.325 121.223 -0.239 0.000 2.280 118 L HA 0.395 4.683 4.340 -0.242 -0.093 0.287 118 L C -2.038 174.459 176.870 -0.622 0.000 1.023 118 L CA -0.796 53.850 54.840 -0.325 0.000 0.819 118 L CB 1.892 43.801 42.059 -0.249 0.000 1.212 118 L HN 0.208 8.152 8.230 -0.271 0.124 0.420 119 Y N 7.321 127.310 120.300 -0.518 0.000 2.805 119 Y HA 0.350 4.802 4.550 -0.428 -0.158 0.339 119 Y C -0.984 174.678 175.900 -0.398 0.000 1.012 119 Y CA -1.789 55.825 58.100 -0.811 0.000 1.262 119 Y CB 0.639 37.536 38.460 -2.605 0.000 1.100 119 Y HN 1.480 9.439 8.280 -0.341 0.116 0.559 120 E N 5.006 125.222 120.200 0.027 0.000 2.081 120 E HA 0.187 4.653 4.350 0.192 0.000 0.281 120 E C -0.400 176.317 176.600 0.194 0.000 0.986 120 E CA -1.178 55.312 56.400 0.150 0.000 0.796 120 E CB 1.401 31.123 29.700 0.037 0.000 1.085 120 E HN -0.070 8.287 8.360 -0.055 -0.030 0.398 121 N N 7.766 126.560 118.700 0.156 0.000 2.411 121 N HA -0.274 4.036 4.740 -0.927 -0.127 0.261 121 N C 1.269 176.754 175.510 -0.042 0.000 1.248 121 N CA 0.967 53.788 53.050 -0.382 0.000 0.885 121 N CB 0.156 38.399 38.487 -0.407 0.000 1.062 121 N HN 0.864 9.358 8.380 0.374 0.110 0.471 122 K N 5.166 125.522 120.400 -0.073 0.000 2.148 122 K HA -0.191 4.138 4.320 0.015 0.000 0.204 122 K C 1.105 177.703 176.600 -0.003 0.000 1.050 122 K CA 2.793 59.076 56.287 -0.007 0.000 0.942 122 K CB -0.286 32.207 32.500 -0.011 0.000 0.724 122 K HN -0.116 8.042 8.250 -0.154 0.000 0.446 123 D N -3.297 117.097 120.400 -0.010 0.000 2.363 123 D HA -0.108 4.465 4.640 -0.111 0.000 0.220 123 D C 0.050 176.201 176.300 -0.249 0.000 0.994 123 D CA 1.225 55.159 54.000 -0.109 0.000 0.890 123 D CB -0.762 39.971 40.800 -0.113 0.000 0.906 123 D HN 0.372 8.715 8.370 -0.014 0.019 0.530 124 Y N -3.877 116.405 120.300 -0.030 0.000 2.500 124 Y HA -0.039 4.535 4.550 0.041 0.000 0.246 124 Y C -0.725 175.207 175.900 0.053 0.000 1.146 124 Y CA -0.226 57.893 58.100 0.031 0.000 1.230 124 Y CB 2.090 40.584 38.460 0.058 0.000 1.214 124 Y HN -0.661 7.545 8.280 0.219 0.205 0.526 125 I N -0.158 120.500 120.570 0.147 0.000 3.197 125 I HA -0.312 4.094 4.170 0.132 -0.157 0.293 125 I C 0.241 176.420 176.117 0.103 0.000 1.227 125 I CA 0.660 62.027 61.300 0.112 0.000 1.369 125 I CB -1.996 36.039 38.000 0.057 0.000 1.441 125 I HN -0.727 7.430 8.210 0.109 0.118 0.539 126 R N 6.292 126.877 120.500 0.142 0.000 2.715 126 R HA -0.290 4.128 4.340 0.130 0.000 0.266 126 R C -0.999 175.341 176.300 0.067 0.000 0.981 126 R CA 1.341 57.514 56.100 0.121 0.000 1.105 126 R CB 0.675 31.063 30.300 0.148 0.000 0.953 126 R HN 0.252 8.794 8.270 0.179 -0.164 0.432 127 N N 0.000 118.730 118.700 0.050 0.000 1.763 127 N HA 0.000 4.753 4.740 0.022 0.000 0.220 127 N CA 0.000 53.066 53.050 0.026 0.000 0.885 127 N CB 0.000 38.498 38.487 0.018 0.000 1.341 127 N HN 0.000 8.415 8.380 0.058 0.000 0.667