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 1hfn_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGASWHRPDK ccLGYQKRPL PQVLLSSWYP TSQLcSKPGV IFLTKRGRQV DATA SEQUENCE cADKSKDWVK KLMQQLPVTA R 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 L HA 0.000 4.343 4.340 0.006 0.000 0.000 1 L C 0.000 176.875 176.870 0.008 0.000 0.000 1 L CA 0.000 54.841 54.840 0.001 0.000 0.000 1 L CB 0.000 42.064 42.059 0.008 0.000 0.000 2 G N 3.394 112.205 108.800 0.018 0.000 3.428 2 G HA2 0.353 4.328 3.960 0.026 0.000 0.344 2 G HA3 0.353 4.334 3.960 0.037 0.000 0.344 2 G C -1.610 173.319 174.900 0.049 0.000 1.256 2 G CA -0.144 44.975 45.100 0.033 0.000 1.209 2 G HN 0.532 8.831 8.290 0.015 0.000 0.470 3 A N 2.860 125.722 122.820 0.069 0.000 1.982 3 A HA 0.120 4.471 4.320 0.051 0.000 0.217 3 A C 0.093 177.726 177.584 0.083 0.000 1.457 3 A CA 0.552 52.629 52.037 0.068 0.000 0.654 3 A CB 0.975 20.015 19.000 0.067 0.000 1.150 3 A HN 0.437 8.636 8.150 0.081 0.000 0.509 4 S N -1.614 114.158 115.700 0.119 0.000 2.305 4 S HA 0.037 4.587 4.470 0.134 0.000 0.208 4 S C -1.908 172.791 174.600 0.165 0.000 0.797 4 S CA -0.478 57.796 58.200 0.124 0.000 1.007 4 S CB 0.981 64.224 63.200 0.071 0.000 1.334 4 S HN -0.117 8.279 8.310 0.143 0.000 0.380 5 W N 3.233 124.544 121.300 0.018 0.000 2.367 5 W HA 0.183 4.820 4.660 -0.039 0.000 0.369 5 W C -0.605 175.947 176.519 0.057 0.000 1.276 5 W CA -0.810 56.523 57.345 -0.020 0.000 1.415 5 W CB 0.676 30.085 29.460 -0.086 0.000 1.306 5 W HN -0.235 8.146 8.180 0.335 0.000 0.669 6 H N 0.862 119.711 119.070 -0.369 0.000 3.750 6 H HA -0.242 3.991 4.556 -0.538 0.000 0.291 6 H C -1.545 173.655 175.328 -0.214 0.000 0.758 6 H CA 1.635 57.517 56.048 -0.276 0.000 0.856 6 H CB -0.147 29.663 29.762 0.080 0.000 1.390 6 H HN 0.238 7.562 8.280 -1.593 0.000 0.319 7 R N 0.534 120.949 120.500 -0.142 0.000 3.118 7 R HA 0.216 4.535 4.340 -0.035 0.000 0.215 7 R C -2.732 173.508 176.300 -0.101 0.000 1.651 7 R CA -1.270 54.775 56.100 -0.092 0.000 1.020 7 R CB -0.112 30.127 30.300 -0.102 0.000 1.526 7 R HN -0.130 7.991 8.270 -0.248 0.000 0.485 8 P HA 0.118 4.497 4.420 -0.070 0.000 0.274 8 P C -0.551 176.733 177.300 -0.026 0.000 1.470 8 P CA -0.382 62.690 63.100 -0.048 0.000 1.001 8 P CB -0.080 31.606 31.700 -0.024 0.000 1.332 9 D N 3.447 123.829 120.400 -0.030 0.000 4.271 9 D HA -0.455 4.178 4.640 -0.012 0.000 0.214 9 D C -0.700 175.607 176.300 0.011 0.000 1.148 9 D CA 2.682 56.679 54.000 -0.006 0.000 2.322 9 D CB -0.519 40.287 40.800 0.011 0.000 1.183 9 D HN 0.290 8.631 8.370 -0.049 0.000 0.405 10 K N -2.283 118.128 120.400 0.018 0.000 3.061 10 K HA -0.001 4.331 4.320 0.020 0.000 0.283 10 K C -1.859 174.749 176.600 0.014 0.000 2.801 10 K CA 0.152 56.457 56.287 0.031 0.000 1.574 10 K CB 1.600 34.151 32.500 0.084 0.000 3.029 10 K HN 0.356 8.556 8.250 0.011 0.057 0.374 11 c N -0.898 117.711 118.600 0.016 0.000 1.590 11 c HA -0.214 4.356 4.570 0.000 0.000 0.220 11 c C -0.179 173.885 174.090 -0.044 0.000 0.769 11 c CA -0.355 55.970 56.329 -0.007 0.000 3.283 11 c CB -1.899 40.607 42.510 -0.006 0.000 1.854 11 c HN 0.150 8.402 8.230 0.036 0.000 0.237 12 c N 5.329 123.873 118.600 -0.093 0.000 2.248 12 c HA 0.190 4.669 4.570 -0.152 0.000 0.320 12 c C 0.715 174.585 174.090 -0.366 0.000 1.065 12 c CA -0.994 55.210 56.329 -0.208 0.000 1.558 12 c CB -2.147 40.215 42.510 -0.246 0.000 1.787 12 c HN 0.474 8.660 8.230 -0.072 0.000 0.426 13 L N 1.928 123.023 121.223 -0.213 0.000 2.131 13 L HA 0.172 4.472 4.340 -0.067 0.000 0.210 13 L C 0.368 177.083 176.870 -0.260 0.000 1.092 13 L CA 1.397 56.147 54.840 -0.150 0.000 0.759 13 L CB -0.275 41.756 42.059 -0.048 0.000 0.903 13 L HN -0.387 7.761 8.230 -0.136 0.000 0.435 14 G N -2.960 105.649 108.800 -0.317 0.000 2.448 14 G HA2 -0.092 3.788 3.960 -0.134 0.000 0.285 14 G HA3 -0.092 3.831 3.960 -0.061 0.000 0.285 14 G C -1.616 172.967 174.900 -0.529 0.000 1.176 14 G CA -0.702 44.255 45.100 -0.238 0.000 0.852 14 G HN -0.474 7.639 8.290 -0.263 0.020 0.530 15 Y N -1.983 118.341 120.300 0.040 0.000 2.665 15 Y HA 0.235 4.958 4.550 0.062 -0.136 0.336 15 Y C -0.938 175.011 175.900 0.082 0.000 1.085 15 Y CA -1.535 56.599 58.100 0.057 0.000 1.096 15 Y CB 2.641 41.124 38.460 0.038 0.000 1.301 15 Y HN -0.273 8.098 8.280 0.150 0.000 0.493 16 Q N 0.002 119.994 119.800 0.321 0.000 2.368 16 Q HA 0.074 4.509 4.340 0.157 0.000 0.237 16 Q C 0.115 176.265 176.000 0.249 0.000 0.987 16 Q CA 0.156 56.108 55.803 0.249 0.000 0.896 16 Q CB 1.344 30.263 28.738 0.303 0.000 1.241 16 Q HN 0.379 8.886 8.270 0.394 0.000 0.485 17 K N 2.165 122.644 120.400 0.131 0.000 2.792 17 K HA 0.181 4.597 4.320 0.159 0.000 0.207 17 K C -1.657 174.934 176.600 -0.016 0.000 1.103 17 K CA -0.359 55.984 56.287 0.094 0.000 1.048 17 K CB 0.311 32.846 32.500 0.059 0.000 0.777 17 K HN 0.400 8.694 8.250 0.073 0.000 0.468 18 R N -1.837 118.577 120.500 -0.143 0.000 2.566 18 R HA 0.414 4.571 4.340 -0.306 0.000 0.271 18 R C -2.994 172.709 176.300 -0.995 0.000 1.071 18 R CA -2.841 53.030 56.100 -0.382 0.000 0.915 18 R CB 1.246 31.383 30.300 -0.270 0.000 1.228 18 R HN -0.476 7.687 8.270 -0.077 0.061 0.449 19 P HA 0.190 2.450 4.420 -3.600 0.000 0.287 19 P C -1.449 175.318 177.300 -0.889 0.000 1.281 19 P CA -0.399 61.662 63.100 -1.731 0.000 0.781 19 P CB 0.530 31.647 31.700 -0.972 0.000 0.903 20 L N 3.185 123.927 121.223 -0.801 0.000 2.334 20 L HA 0.514 4.678 4.340 -0.292 0.000 0.272 20 L C -1.434 175.360 176.870 -0.127 0.000 1.020 20 L CA -3.648 50.992 54.840 -0.335 0.000 0.812 20 L CB 0.103 42.020 42.059 -0.236 0.000 1.264 20 L HN -0.047 7.482 8.230 -1.168 0.000 0.439 21 P HA 0.120 4.547 4.420 0.012 0.000 0.284 21 P C -0.253 177.075 177.300 0.047 0.000 1.253 21 P CA -0.920 62.180 63.100 -0.000 0.000 0.800 21 P CB 0.996 32.690 31.700 -0.011 0.000 0.961 22 Q N 2.099 121.946 119.800 0.078 0.000 2.488 22 Q HA -0.161 4.263 4.340 0.140 0.000 0.211 22 Q C 1.540 177.591 176.000 0.085 0.000 0.967 22 Q CA 2.490 58.359 55.803 0.110 0.000 0.926 22 Q CB -0.149 28.664 28.738 0.124 0.000 0.992 22 Q HN 0.430 8.744 8.270 0.073 0.000 0.506 23 V N 0.629 120.577 119.914 0.057 0.000 2.660 23 V HA -0.259 3.889 4.120 0.047 0.000 0.257 23 V C -0.191 175.932 176.094 0.048 0.000 1.088 23 V CA 2.695 65.022 62.300 0.045 0.000 1.106 23 V CB -0.385 31.455 31.823 0.028 0.000 0.686 23 V HN -0.076 8.074 8.190 0.048 0.068 0.481 24 L N -9.640 111.617 121.223 0.056 0.000 3.086 24 L HA 0.382 4.754 4.340 0.053 0.000 0.274 24 L C -1.576 175.345 176.870 0.086 0.000 1.184 24 L CA -1.794 53.081 54.840 0.059 0.000 1.002 24 L CB -0.856 41.228 42.059 0.042 0.000 1.383 24 L HN -0.879 7.340 8.230 0.060 0.046 0.582 25 L N -0.493 120.799 121.223 0.115 0.000 2.479 25 L HA -0.001 4.442 4.340 0.171 0.000 0.249 25 L C 0.132 177.096 176.870 0.157 0.000 1.178 25 L CA 0.483 55.424 54.840 0.169 0.000 0.811 25 L CB 1.638 43.840 42.059 0.238 0.000 1.187 25 L HN -0.910 7.244 8.230 0.108 0.141 0.480 26 S N -0.776 115.035 115.700 0.184 0.000 3.429 26 S HA 0.110 4.646 4.470 0.111 0.000 0.237 26 S C -0.866 173.820 174.600 0.142 0.000 1.037 26 S CA 0.943 59.223 58.200 0.133 0.000 0.806 26 S CB 1.871 65.130 63.200 0.097 0.000 0.882 26 S HN 0.356 8.807 8.310 0.235 0.000 0.556 27 S N -3.222 112.571 115.700 0.156 0.000 2.757 27 S HA 0.356 4.921 4.470 0.159 0.000 0.285 27 S C -2.792 171.869 174.600 0.101 0.000 1.196 27 S CA -0.267 57.982 58.200 0.081 0.000 0.856 27 S CB 2.190 65.330 63.200 -0.100 0.000 1.212 27 S HN -0.631 7.786 8.310 0.179 0.000 0.516 28 W N -2.772 118.412 121.300 -0.193 0.000 3.274 28 W HA 0.487 5.042 4.660 -0.339 -0.099 0.327 28 W C -2.472 173.927 176.519 -0.201 0.000 1.172 28 W CA -1.221 55.862 57.345 -0.438 0.000 1.217 28 W CB 2.340 31.087 29.460 -1.188 0.000 1.376 28 W HN 0.067 7.796 8.180 -0.752 0.000 0.507 29 Y N -0.701 119.540 120.300 -0.098 0.000 2.429 29 Y HA 0.571 4.942 4.550 -0.298 0.000 0.342 29 Y C -2.848 173.089 175.900 0.063 0.000 1.004 29 Y CA -3.295 54.735 58.100 -0.117 0.000 1.075 29 Y CB 0.881 39.282 38.460 -0.100 0.000 1.214 29 Y HN 0.437 8.725 8.280 0.013 0.000 0.455 30 P HA 0.161 4.587 4.420 0.011 0.000 0.279 30 P C -0.402 176.907 177.300 0.015 0.000 1.252 30 P CA -0.844 62.275 63.100 0.032 0.000 0.811 30 P CB 1.444 33.215 31.700 0.119 0.000 1.035 31 T N -0.320 114.229 114.554 -0.007 0.000 2.771 31 T HA 0.099 4.499 4.350 0.082 0.000 0.290 31 T C 0.176 174.917 174.700 0.068 0.000 1.005 31 T CA -1.338 60.786 62.100 0.040 0.000 0.944 31 T CB 0.563 69.444 68.868 0.022 0.000 1.147 31 T HN -0.211 8.024 8.240 -0.008 0.000 0.534 32 S N -0.542 115.196 115.700 0.064 0.000 2.681 32 S HA 0.126 4.626 4.470 0.051 0.000 0.270 32 S C -0.250 174.372 174.600 0.036 0.000 1.209 32 S CA -0.424 57.806 58.200 0.049 0.000 0.988 32 S CB 1.006 64.231 63.200 0.041 0.000 1.006 32 S HN 0.247 8.595 8.310 0.063 0.000 0.558 33 Q N 2.725 122.542 119.800 0.028 0.000 2.217 33 Q HA 0.126 4.482 4.340 0.025 0.000 0.226 33 Q C -1.070 174.942 176.000 0.019 0.000 0.875 33 Q CA 1.073 56.890 55.803 0.023 0.000 0.974 33 Q CB -0.360 28.390 28.738 0.020 0.000 1.079 33 Q HN 0.431 8.717 8.270 0.027 0.000 0.463 34 L N -3.513 117.721 121.223 0.019 0.000 3.288 34 L HA 0.282 4.630 4.340 0.014 0.000 0.293 34 L C -1.118 175.760 176.870 0.014 0.000 1.294 34 L CA -0.408 54.440 54.840 0.015 0.000 1.006 34 L CB -1.516 40.550 42.059 0.011 0.000 1.407 34 L HN -0.171 7.973 8.230 0.023 0.099 0.592 35 c N -1.343 117.268 118.600 0.018 0.000 2.667 35 c HA 0.351 4.928 4.570 0.012 0.000 0.323 35 c C 0.733 174.836 174.090 0.022 0.000 1.214 35 c CA -1.406 54.934 56.329 0.018 0.000 1.721 35 c CB 2.460 44.983 42.510 0.021 0.000 2.275 35 c HN -0.343 7.837 8.230 0.022 0.063 0.491 36 S N 0.141 115.853 115.700 0.020 0.000 2.343 36 S HA -0.100 4.382 4.470 0.020 0.000 0.219 36 S C -0.350 174.272 174.600 0.037 0.000 1.033 36 S CA 2.187 60.401 58.200 0.024 0.000 1.014 36 S CB -0.092 63.121 63.200 0.020 0.000 0.915 36 S HN 0.161 8.480 8.310 0.014 0.000 0.435 37 K N -1.454 118.980 120.400 0.057 0.000 2.920 37 K HA 0.397 4.759 4.320 0.070 0.000 0.175 37 K C -2.871 173.817 176.600 0.147 0.000 1.099 37 K CA -2.166 54.178 56.287 0.094 0.000 0.939 37 K CB -0.206 32.366 32.500 0.120 0.000 1.148 37 K HN -0.369 7.910 8.250 0.049 0.000 0.613 38 P HA 0.145 4.628 4.420 0.105 0.000 0.286 38 P C -1.220 176.177 177.300 0.161 0.000 1.269 38 P CA -0.234 62.935 63.100 0.115 0.000 0.787 38 P CB 0.876 32.612 31.700 0.060 0.000 0.920 39 G N 0.203 109.160 108.800 0.262 0.000 3.157 39 G HA2 0.395 4.764 3.960 0.415 0.000 0.206 39 G HA3 0.395 4.394 3.960 0.088 0.013 0.206 39 G C -2.143 172.820 174.900 0.105 0.000 1.903 39 G CA -0.437 44.798 45.100 0.224 0.000 0.771 39 G HN -0.001 8.442 8.290 0.255 0.000 0.750 40 V N -1.686 118.304 119.914 0.128 0.000 2.891 40 V HA 0.337 4.368 4.120 -0.148 0.000 0.304 40 V C -2.112 173.978 176.094 -0.006 0.000 1.171 40 V CA -1.440 60.838 62.300 -0.037 0.000 0.943 40 V CB 3.960 35.741 31.823 -0.070 0.000 1.037 40 V HN -0.477 7.895 8.190 0.303 0.000 0.427 41 I N 4.709 125.084 120.570 -0.324 0.000 2.377 41 I HA 0.480 4.994 4.170 0.185 -0.233 0.293 41 I C -0.864 175.252 176.117 -0.001 0.000 0.987 41 I CA -1.431 59.797 61.300 -0.120 0.000 1.185 41 I CB 1.600 39.465 38.000 -0.225 0.000 1.341 41 I HN -0.029 7.746 8.210 -0.724 0.000 0.455 42 F N 6.025 126.051 119.950 0.126 0.000 2.368 42 F HA 0.187 4.897 4.527 0.304 0.000 0.315 42 F C -0.314 175.636 175.800 0.250 0.000 1.145 42 F CA -0.715 57.425 58.000 0.233 0.000 1.095 42 F CB 2.127 41.262 39.000 0.226 0.000 1.286 42 F HN 0.774 9.390 8.300 0.724 0.118 0.530 43 L N -1.954 119.511 121.223 0.404 0.000 2.529 43 L HA 0.396 4.892 4.340 0.261 0.000 0.260 43 L C -0.504 176.501 176.870 0.225 0.000 0.997 43 L CA -1.067 53.937 54.840 0.274 0.000 0.885 43 L CB 1.195 43.379 42.059 0.207 0.000 1.185 43 L HN 0.314 8.797 8.230 0.420 0.000 0.442 44 T N 0.771 115.446 114.554 0.202 0.000 2.680 44 T HA -0.114 4.343 4.350 0.179 0.000 0.314 44 T C 0.591 175.357 174.700 0.111 0.000 1.045 44 T CA -0.396 61.797 62.100 0.156 0.000 1.025 44 T CB 0.721 69.663 68.868 0.123 0.000 1.000 44 T HN -0.175 8.187 8.240 0.205 0.000 0.535 45 K N 0.390 120.844 120.400 0.089 0.000 1.985 45 K HA -0.230 4.127 4.320 0.062 0.000 0.210 45 K C 1.591 178.223 176.600 0.052 0.000 1.047 45 K CA 2.764 59.089 56.287 0.064 0.000 0.932 45 K CB 0.120 32.652 32.500 0.054 0.000 0.716 45 K HN 0.137 8.442 8.250 0.092 0.000 0.439 46 R N -3.161 117.369 120.500 0.049 0.000 2.531 46 R HA 0.145 4.507 4.340 0.037 0.000 0.316 46 R C 0.448 176.773 176.300 0.042 0.000 0.955 46 R CA -0.239 55.885 56.100 0.039 0.000 1.120 46 R CB 0.490 30.808 30.300 0.030 0.000 1.361 46 R HN -0.001 8.300 8.270 0.052 0.000 0.534 47 G N 0.070 108.902 108.800 0.053 0.000 2.948 47 G HA2 0.041 4.034 3.960 0.055 0.000 0.174 47 G HA3 0.041 4.024 3.960 0.039 0.000 0.174 47 G C -0.718 174.218 174.900 0.059 0.000 1.839 47 G CA 0.296 45.427 45.100 0.051 0.000 0.908 47 G HN -0.511 7.815 8.290 0.061 0.000 0.419 48 R N -2.941 117.605 120.500 0.077 0.000 2.909 48 R HA 0.257 4.645 4.340 0.080 0.000 0.262 48 R C -1.954 174.425 176.300 0.131 0.000 1.095 48 R CA -1.038 55.114 56.100 0.087 0.000 0.965 48 R CB 2.595 32.936 30.300 0.068 0.000 1.300 48 R HN -0.240 8.081 8.270 0.085 0.000 0.442 49 Q N -1.135 118.750 119.800 0.142 0.000 2.256 49 Q HA 0.565 5.261 4.340 0.252 -0.205 0.232 49 Q C -0.309 175.807 176.000 0.195 0.000 0.965 49 Q CA -0.498 55.427 55.803 0.203 0.000 0.908 49 Q CB 1.436 30.300 28.738 0.210 0.000 1.209 49 Q HN 0.211 8.550 8.270 0.115 0.000 0.489 50 V N 0.164 120.233 119.914 0.258 0.000 2.697 50 V HA 0.153 4.373 4.120 0.166 0.000 0.300 50 V C -1.563 174.698 176.094 0.279 0.000 1.115 50 V CA -1.082 61.356 62.300 0.231 0.000 0.912 50 V CB 3.716 35.667 31.823 0.212 0.000 1.024 50 V HN -0.031 8.425 8.190 0.329 -0.069 0.431 51 c N 8.204 126.914 118.600 0.184 0.000 2.540 51 c HA 0.210 5.011 4.570 0.169 -0.129 0.377 51 c C -1.017 173.297 174.090 0.373 0.000 1.274 51 c CA 0.207 56.632 56.329 0.159 0.000 1.718 51 c CB -2.021 40.417 42.510 -0.119 0.000 2.391 51 c HN 0.891 9.200 8.230 0.133 0.000 0.565 52 A N 5.016 128.107 122.820 0.451 0.000 2.422 52 A HA 0.387 4.899 4.320 0.321 0.000 0.302 52 A C -2.537 175.097 177.584 0.084 0.000 1.041 52 A CA -1.188 51.001 52.037 0.253 0.000 0.708 52 A CB 3.735 22.610 19.000 -0.209 0.000 1.257 52 A HN 1.173 9.467 8.150 0.427 0.113 0.414 53 D N 3.156 123.351 120.400 -0.343 0.000 2.225 53 D HA 0.126 4.577 4.640 -0.315 0.000 0.248 53 D C 0.875 176.944 176.300 -0.385 0.000 1.096 53 D CA -0.284 53.429 54.000 -0.479 0.000 0.863 53 D CB 2.478 42.795 40.800 -0.805 0.000 1.156 53 D HN 0.216 8.344 8.370 -0.402 0.000 0.450 54 K N 4.313 124.530 120.400 -0.305 0.000 2.286 54 K HA -0.341 3.765 4.320 -0.358 0.000 0.203 54 K C 0.327 176.752 176.600 -0.292 0.000 1.045 54 K CA 2.911 59.009 56.287 -0.315 0.000 0.935 54 K CB -0.686 31.645 32.500 -0.282 0.000 0.737 54 K HN 0.384 8.483 8.250 -0.252 0.000 0.460 55 S N -1.287 114.250 115.700 -0.272 0.000 2.419 55 S HA -0.153 4.208 4.470 -0.181 0.000 0.235 55 S C 0.428 174.889 174.600 -0.232 0.000 1.019 55 S CA 1.861 59.928 58.200 -0.222 0.000 0.982 55 S CB -0.409 62.667 63.200 -0.206 0.000 0.789 55 S HN -0.254 7.841 8.310 -0.287 0.043 0.490 56 K N 0.208 120.416 120.400 -0.319 0.000 2.181 56 K HA -0.151 4.040 4.320 -0.215 0.000 0.239 56 K C -0.441 175.980 176.600 -0.299 0.000 1.073 56 K CA 0.827 56.914 56.287 -0.334 0.000 0.839 56 K CB 0.491 32.640 32.500 -0.585 0.000 1.116 56 K HN -0.607 7.268 8.250 -0.376 0.150 0.518 57 D N -1.106 119.151 120.400 -0.238 0.000 2.652 57 D HA 0.086 4.654 4.640 -0.119 0.000 0.261 57 D C 1.530 177.760 176.300 -0.116 0.000 1.024 57 D CA 2.722 56.654 54.000 -0.113 0.000 0.958 57 D CB 0.111 40.924 40.800 0.021 0.000 1.113 57 D HN 0.142 8.394 8.370 -0.197 0.000 0.471 58 W N -0.849 120.400 121.300 -0.086 0.000 2.392 58 W HA -0.094 4.524 4.660 -0.071 0.000 0.279 58 W C 1.195 177.642 176.519 -0.120 0.000 1.225 58 W CA 2.779 60.067 57.345 -0.094 0.000 1.233 58 W CB -0.837 28.560 29.460 -0.105 0.000 1.122 58 W HN 0.003 8.296 8.180 0.188 0.000 0.561 59 V N 1.543 120.862 119.914 -0.992 0.000 2.548 59 V HA -0.381 3.258 4.120 -0.801 0.000 0.249 59 V C 2.167 178.030 176.094 -0.384 0.000 1.055 59 V CA 2.285 64.059 62.300 -0.876 0.000 1.065 59 V CB -0.890 30.253 31.823 -1.134 0.000 0.681 59 V HN -0.245 7.060 8.190 -1.434 0.024 0.462 60 K N 0.269 120.468 120.400 -0.335 0.000 2.025 60 K HA -0.340 3.822 4.320 -0.264 0.000 0.207 60 K C 1.939 178.456 176.600 -0.139 0.000 1.049 60 K CA 3.597 59.748 56.287 -0.226 0.000 0.933 60 K CB -0.288 32.106 32.500 -0.177 0.000 0.714 60 K HN -0.737 7.157 8.250 -0.386 0.124 0.438 61 K N -0.748 119.606 120.400 -0.077 0.000 2.057 61 K HA -0.287 4.026 4.320 -0.012 0.000 0.207 61 K C 2.494 179.108 176.600 0.022 0.000 1.049 61 K CA 3.185 59.467 56.287 -0.009 0.000 0.931 61 K CB -0.131 32.390 32.500 0.035 0.000 0.714 61 K HN -0.665 7.534 8.250 -0.086 0.000 0.440 62 L N -1.053 120.195 121.223 0.042 0.000 2.046 62 L HA -0.433 4.010 4.340 0.173 0.000 0.208 62 L C 2.130 179.040 176.870 0.067 0.000 1.077 62 L CA 3.169 58.095 54.840 0.143 0.000 0.747 62 L CB -0.198 42.045 42.059 0.307 0.000 0.896 62 L HN -0.531 7.704 8.230 0.009 0.000 0.432 63 M N -3.315 116.180 119.600 -0.175 0.000 2.144 63 M HA -0.521 3.369 4.480 -0.984 0.000 0.260 63 M C 2.419 178.712 176.300 -0.011 0.000 1.067 63 M CA 4.102 59.135 55.300 -0.444 0.000 1.095 63 M CB -0.328 31.917 32.600 -0.591 0.000 1.365 63 M HN -0.227 7.888 8.290 -0.172 0.072 0.406 64 Q N -3.247 116.559 119.800 0.010 0.000 2.250 64 Q HA -0.170 4.223 4.340 0.089 0.000 0.200 64 Q C 1.688 177.753 176.000 0.107 0.000 0.941 64 Q CA 2.055 57.898 55.803 0.065 0.000 0.872 64 Q CB 0.096 28.849 28.738 0.026 0.000 0.965 64 Q HN -0.679 7.452 8.270 -0.032 0.119 0.480 65 Q N -2.089 117.780 119.800 0.116 0.000 2.123 65 Q HA -0.170 4.230 4.340 0.100 0.000 0.199 65 Q C 0.494 176.597 176.000 0.171 0.000 0.966 65 Q CA 2.092 57.972 55.803 0.127 0.000 0.845 65 Q CB 1.269 30.083 28.738 0.125 0.000 0.907 65 Q HN -0.157 7.970 8.270 0.097 0.202 0.439 66 L N -2.184 119.199 121.223 0.266 0.000 2.334 66 L HA 0.528 4.987 4.340 0.198 0.000 0.272 66 L C -0.760 176.313 176.870 0.338 0.000 1.020 66 L CA -3.088 51.937 54.840 0.307 0.000 0.812 66 L CB -1.098 41.223 42.059 0.437 0.000 1.264 66 L HN 0.160 8.448 8.230 0.287 0.114 0.439 67 P HA 0.036 4.510 4.420 0.090 0.000 0.207 67 P C -1.143 175.979 177.300 -0.296 0.000 1.212 67 P CA 0.698 63.801 63.100 0.005 0.000 0.914 67 P CB 0.808 32.479 31.700 -0.048 0.000 0.750 68 V N -4.108 115.484 119.914 -0.537 0.000 3.097 68 V HA 0.148 3.372 4.120 -1.746 -0.152 0.263 68 V C -1.521 174.257 176.094 -0.527 0.000 1.857 68 V CA -0.582 61.129 62.300 -0.982 0.000 0.960 68 V CB 2.755 34.028 31.823 -0.916 0.000 1.360 68 V HN -0.428 7.564 8.190 -0.330 0.000 0.456 69 T N 4.263 118.536 114.554 -0.469 0.000 3.066 69 T HA 0.203 4.433 4.350 -0.201 0.000 0.318 69 T C -2.129 172.477 174.700 -0.157 0.000 0.979 69 T CA -0.265 61.697 62.100 -0.231 0.000 1.025 69 T CB 0.350 69.128 68.868 -0.150 0.000 1.002 69 T HN -0.022 7.851 8.240 -0.611 0.000 0.453 70 A N 5.704 128.440 122.820 -0.141 0.000 2.500 70 A HA 0.245 4.500 4.320 -0.109 0.000 0.291 70 A C -2.246 175.283 177.584 -0.092 0.000 1.048 70 A CA 0.504 52.479 52.037 -0.104 0.000 0.791 70 A CB 1.858 20.811 19.000 -0.078 0.000 1.309 70 A HN 0.036 8.099 8.150 -0.146 0.000 0.397 71 R N 0.000 120.447 120.500 -0.088 0.000 0.000 71 R HA 0.000 4.303 4.340 -0.062 0.000 0.000 71 R CA 0.000 56.057 56.100 -0.071 0.000 0.000 71 R CB 0.000 30.259 30.300 -0.069 0.000 0.000 71 R HN 0.000 8.208 8.270 -0.103 0.000 0.000