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 2da7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSPI NPYKDHMSVL KAYYAMNMEP NSDELLKISI AVGLPQEFVK DATA SEQUENCE EWFEQRKVYQ YSNSRSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.000 1 G C 0.000 174.897 174.900 -0.005 0.000 0.000 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 2 S N -1.323 114.374 115.700 -0.004 0.000 3.581 2 S HA -0.138 4.330 4.470 -0.004 0.000 0.354 2 S C -0.916 173.681 174.600 -0.005 0.000 1.059 2 S CA 0.387 58.585 58.200 -0.004 0.000 1.060 2 S CB -0.208 62.990 63.200 -0.004 0.000 0.908 2 S HN -0.211 8.096 8.310 -0.004 0.000 0.475 3 S N -0.271 115.426 115.700 -0.005 0.000 2.704 3 S HA 0.232 4.698 4.470 -0.006 0.000 0.305 3 S C -0.685 173.912 174.600 -0.005 0.000 1.107 3 S CA 0.137 58.334 58.200 -0.006 0.000 0.993 3 S CB 1.104 64.300 63.200 -0.006 0.000 1.110 3 S HN -0.432 7.863 8.310 -0.005 0.012 0.534 4 G N 1.150 109.947 108.800 -0.006 0.000 2.169 4 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.286 4 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.286 4 G C -1.796 173.100 174.900 -0.007 0.000 1.742 4 G CA -0.253 44.844 45.100 -0.006 0.000 0.904 4 G HN -0.064 8.222 8.290 -0.007 0.000 0.735 5 S N 1.562 117.258 115.700 -0.007 0.000 2.542 5 S HA 0.435 4.900 4.470 -0.008 0.000 0.293 5 S C 0.034 174.630 174.600 -0.008 0.000 1.089 5 S CA -0.376 57.819 58.200 -0.008 0.000 0.961 5 S CB 2.126 65.320 63.200 -0.010 0.000 1.062 5 S HN 0.063 8.369 8.310 -0.006 0.000 0.483 6 S N 2.049 117.744 115.700 -0.008 0.000 2.475 6 S HA 0.091 4.558 4.470 -0.007 0.000 0.224 6 S C 0.392 174.986 174.600 -0.009 0.000 1.042 6 S CA 0.338 58.533 58.200 -0.008 0.000 0.935 6 S CB 0.656 63.852 63.200 -0.007 0.000 0.801 6 S HN 0.343 8.648 8.310 -0.009 0.000 0.509 7 G N -0.223 108.571 108.800 -0.011 0.000 2.443 7 G HA2 -0.024 3.928 3.960 -0.014 0.000 0.303 7 G HA3 -0.024 3.928 3.960 -0.013 0.000 0.303 7 G C -1.537 173.352 174.900 -0.017 0.000 1.613 7 G CA -0.325 44.767 45.100 -0.014 0.000 0.879 7 G HN -0.665 7.618 8.290 -0.011 0.000 0.632 8 S N 1.460 117.147 115.700 -0.021 0.000 2.565 8 S HA 0.356 4.812 4.470 -0.024 0.000 0.290 8 S C -0.637 173.946 174.600 -0.030 0.000 1.150 8 S CA -1.407 56.777 58.200 -0.027 0.000 1.058 8 S CB 0.581 63.761 63.200 -0.032 0.000 1.032 8 S HN -0.070 8.227 8.310 -0.022 0.000 0.510 9 P HA 0.135 4.539 4.420 -0.027 0.000 0.288 9 P C -1.484 175.789 177.300 -0.045 0.000 1.291 9 P CA -0.259 62.821 63.100 -0.033 0.000 0.766 9 P CB 0.518 32.198 31.700 -0.032 0.000 1.242 10 I N -1.585 118.958 120.570 -0.046 0.000 2.441 10 I HA 0.054 4.187 4.170 -0.062 0.000 0.295 10 I C -0.734 175.337 176.117 -0.077 0.000 0.994 10 I CA -0.507 60.760 61.300 -0.056 0.000 1.144 10 I CB 1.184 39.161 38.000 -0.040 0.000 1.314 10 I HN -0.017 8.170 8.210 -0.038 0.000 0.445 11 N N 8.039 126.672 118.700 -0.112 0.000 2.361 11 N HA 0.410 5.055 4.740 -0.158 0.000 0.302 11 N C -1.667 173.754 175.510 -0.148 0.000 1.074 11 N CA -1.953 50.988 53.050 -0.181 0.000 0.850 11 N CB 1.493 39.794 38.487 -0.310 0.000 1.228 11 N HN 0.163 8.480 8.380 -0.106 0.000 0.491 12 P HA -0.042 4.377 4.420 -0.001 0.000 0.214 12 P C -0.705 176.618 177.300 0.038 0.000 1.162 12 P CA 1.940 65.035 63.100 -0.008 0.000 0.874 12 P CB 0.559 32.303 31.700 0.072 0.000 0.784 13 Y N -3.942 116.385 120.300 0.044 0.000 2.314 13 Y HA 0.091 4.671 4.550 0.050 0.000 0.294 13 Y C 1.818 177.853 175.900 0.225 0.000 1.139 13 Y CA 0.581 58.728 58.100 0.079 0.000 1.162 13 Y CB -1.184 37.293 38.460 0.029 0.000 1.121 13 Y HN -0.649 7.534 8.280 -0.161 0.000 0.529 14 K N 0.740 120.711 120.400 -0.716 0.000 2.259 14 K HA -0.470 3.831 4.320 -0.032 0.000 0.206 14 K C 1.471 177.983 176.600 -0.147 0.000 1.044 14 K CA 3.385 59.460 56.287 -0.352 0.000 0.931 14 K CB -0.883 31.288 32.500 -0.548 0.000 0.726 14 K HN 0.230 7.162 8.250 -2.196 0.000 0.467 15 D N -2.441 117.903 120.400 -0.093 0.000 2.154 15 D HA -0.368 4.212 4.640 -0.099 0.000 0.190 15 D C 1.773 178.048 176.300 -0.041 0.000 1.003 15 D CA 3.493 57.460 54.000 -0.056 0.000 0.849 15 D CB -0.518 40.276 40.800 -0.011 0.000 0.942 15 D HN -0.097 8.143 8.370 -0.133 0.050 0.446 16 H N -2.292 116.757 119.070 -0.034 0.000 2.426 16 H HA -0.383 4.161 4.556 -0.020 0.000 0.298 16 H C 1.651 176.932 175.328 -0.078 0.000 1.107 16 H CA 3.146 59.177 56.048 -0.028 0.000 1.298 16 H CB -0.551 29.212 29.762 0.001 0.000 1.377 16 H HN 0.109 8.572 8.280 0.306 0.000 0.519 17 M N -0.025 119.037 119.600 -0.898 0.000 2.142 17 M HA -0.152 3.870 4.480 -0.763 0.000 0.256 17 M C 2.310 178.409 176.300 -0.335 0.000 1.098 17 M CA 1.555 56.437 55.300 -0.697 0.000 1.151 17 M CB -0.948 31.317 32.600 -0.558 0.000 1.299 17 M HN 0.179 7.841 8.290 -0.782 0.158 0.431 18 S N 0.330 115.890 115.700 -0.232 0.000 2.390 18 S HA -0.397 4.006 4.470 -0.110 0.000 0.234 18 S C 2.357 176.864 174.600 -0.155 0.000 1.063 18 S CA 3.473 61.584 58.200 -0.149 0.000 1.108 18 S CB -0.645 62.477 63.200 -0.130 0.000 0.975 18 S HN -0.215 7.948 8.310 -0.246 0.000 0.442 19 V N 0.997 120.804 119.914 -0.178 0.000 2.231 19 V HA -0.442 3.500 4.120 -0.296 0.000 0.250 19 V C 1.003 176.961 176.094 -0.226 0.000 1.058 19 V CA 3.527 65.691 62.300 -0.227 0.000 1.022 19 V CB -0.539 31.213 31.823 -0.118 0.000 0.640 19 V HN -0.231 7.861 8.190 -0.166 -0.002 0.445 20 L N -2.056 119.085 121.223 -0.138 0.000 2.081 20 L HA -0.514 3.994 4.340 0.280 0.000 0.212 20 L C 2.271 179.239 176.870 0.162 0.000 1.080 20 L CA 3.030 57.824 54.840 -0.076 0.000 0.754 20 L CB -0.932 40.625 42.059 -0.837 0.000 0.893 20 L HN -0.543 7.564 8.230 -0.206 0.000 0.433 21 K N -2.309 118.148 120.400 0.094 0.000 2.283 21 K HA -0.258 4.276 4.320 0.357 0.000 0.202 21 K C 2.008 178.685 176.600 0.129 0.000 1.048 21 K CA 2.600 59.002 56.287 0.191 0.000 0.948 21 K CB -0.840 31.710 32.500 0.084 0.000 0.742 21 K HN -0.143 7.970 8.250 -0.054 0.105 0.458 22 A N -0.137 122.678 122.820 -0.009 0.000 1.930 22 A HA -0.082 4.231 4.320 -0.012 0.000 0.215 22 A C 2.239 179.837 177.584 0.022 0.000 1.176 22 A CA 2.658 54.649 52.037 -0.075 0.000 0.632 22 A CB -0.706 18.139 19.000 -0.257 0.000 0.819 22 A HN -0.196 7.730 8.150 -0.088 0.171 0.445 23 Y N -1.785 118.646 120.300 0.219 0.000 2.184 23 Y HA -0.325 4.332 4.550 0.179 0.000 0.290 23 Y C 1.930 178.032 175.900 0.336 0.000 1.129 23 Y CA 2.361 60.618 58.100 0.262 0.000 1.144 23 Y CB -0.648 38.010 38.460 0.330 0.000 0.995 23 Y HN -0.524 7.758 8.280 0.004 0.000 0.513 24 Y N 1.067 121.663 120.300 0.492 0.000 2.145 24 Y HA -0.271 4.805 4.550 0.541 -0.201 0.286 24 Y C 1.832 177.862 175.900 0.216 0.000 1.145 24 Y CA 2.925 61.262 58.100 0.395 0.000 1.148 24 Y CB 0.127 38.712 38.460 0.209 0.000 0.981 24 Y HN -0.409 8.304 8.280 0.722 0.000 0.507 25 A N -2.705 120.366 122.820 0.419 0.000 1.997 25 A HA -0.368 4.113 4.320 0.269 0.000 0.221 25 A C 1.050 178.749 177.584 0.192 0.000 1.172 25 A CA 2.416 54.606 52.037 0.255 0.000 0.645 25 A CB -0.498 18.591 19.000 0.147 0.000 0.813 25 A HN -0.404 7.978 8.150 0.388 0.000 0.454 26 M N -4.312 115.398 119.600 0.184 0.000 2.299 26 M HA -0.076 4.464 4.480 0.100 0.000 0.264 26 M C 0.127 176.483 176.300 0.093 0.000 1.095 26 M CA 1.779 57.154 55.300 0.126 0.000 1.165 26 M CB 1.128 33.807 32.600 0.132 0.000 1.349 26 M HN -0.603 7.698 8.290 0.229 0.127 0.446 27 N N -1.213 117.540 118.700 0.089 0.000 2.342 27 N HA 0.151 4.883 4.740 -0.013 0.000 0.293 27 N C -0.529 174.869 175.510 -0.186 0.000 1.026 27 N CA -0.724 52.317 53.050 -0.015 0.000 0.857 27 N CB 2.406 40.881 38.487 -0.020 0.000 1.256 27 N HN -0.231 8.243 8.380 0.157 0.000 0.484 28 M N 1.471 120.944 119.600 -0.211 0.000 2.098 28 M HA -0.111 3.945 4.480 -0.706 0.000 0.262 28 M C 0.358 176.371 176.300 -0.479 0.000 1.072 28 M CA 2.506 57.568 55.300 -0.396 0.000 1.133 28 M CB 0.307 32.854 32.600 -0.088 0.000 1.344 28 M HN 0.532 8.759 8.290 -0.105 0.000 0.414 29 E N -0.026 120.037 120.200 -0.228 0.000 2.207 29 E HA 0.203 4.446 4.350 -0.180 0.000 0.250 29 E C -2.042 174.438 176.600 -0.200 0.000 0.890 29 E CA -2.228 54.067 56.400 -0.174 0.000 0.749 29 E CB 1.546 31.198 29.700 -0.079 0.000 1.193 29 E HN -0.106 8.157 8.360 -0.162 0.000 0.423 30 P HA 0.040 4.321 4.420 -0.232 0.000 0.273 30 P C -2.046 175.108 177.300 -0.244 0.000 1.250 30 P CA -0.573 62.332 63.100 -0.325 0.000 0.793 30 P CB 0.861 32.206 31.700 -0.593 0.000 1.011 31 N N -2.690 115.893 118.700 -0.195 0.000 2.430 31 N HA 0.138 4.802 4.740 -0.126 0.000 0.298 31 N C 1.351 176.778 175.510 -0.138 0.000 1.130 31 N CA -1.130 51.837 53.050 -0.139 0.000 0.894 31 N CB 1.186 39.613 38.487 -0.099 0.000 1.209 31 N HN -0.058 8.205 8.380 -0.195 0.000 0.503 32 S N -0.131 115.508 115.700 -0.101 0.000 2.409 32 S HA -0.532 3.886 4.470 -0.086 0.000 0.237 32 S C 1.439 175.989 174.600 -0.084 0.000 1.060 32 S CA 3.365 61.516 58.200 -0.083 0.000 1.052 32 S CB -0.330 62.837 63.200 -0.055 0.000 0.871 32 S HN 0.583 8.841 8.310 -0.087 0.000 0.465 33 D N 0.986 121.336 120.400 -0.083 0.000 2.084 33 D HA -0.197 4.406 4.640 -0.062 0.000 0.194 33 D C 2.441 178.678 176.300 -0.106 0.000 0.990 33 D CA 3.160 57.113 54.000 -0.078 0.000 0.826 33 D CB -0.346 40.413 40.800 -0.067 0.000 0.971 33 D HN 0.083 8.384 8.370 -0.081 0.021 0.453 34 E N -0.184 119.931 120.200 -0.143 0.000 2.017 34 E HA -0.261 3.973 4.350 -0.194 0.000 0.193 34 E C 2.594 179.061 176.600 -0.221 0.000 0.997 34 E CA 2.575 58.854 56.400 -0.201 0.000 0.804 34 E CB -0.146 29.415 29.700 -0.232 0.000 0.757 34 E HN -0.545 7.939 8.360 -0.138 -0.207 0.448 35 L N -0.959 120.121 121.223 -0.238 0.000 2.030 35 L HA -0.460 3.718 4.340 -0.270 0.000 0.222 35 L C 2.383 179.200 176.870 -0.089 0.000 1.082 35 L CA 2.861 57.581 54.840 -0.201 0.000 0.785 35 L CB -0.439 41.516 42.059 -0.174 0.000 0.895 35 L HN -0.110 7.969 8.230 -0.252 0.000 0.439 36 L N -2.243 118.936 121.223 -0.074 0.000 1.956 36 L HA -0.416 3.920 4.340 -0.007 0.000 0.216 36 L C 1.747 178.595 176.870 -0.037 0.000 1.073 36 L CA 3.022 57.841 54.840 -0.036 0.000 0.762 36 L CB -0.678 41.360 42.059 -0.035 0.000 0.889 36 L HN -0.705 7.474 8.230 -0.089 -0.003 0.433 37 K N -1.847 118.509 120.400 -0.074 0.000 2.059 37 K HA -0.402 3.895 4.320 -0.038 0.000 0.212 37 K C 2.754 179.303 176.600 -0.084 0.000 1.050 37 K CA 3.216 59.456 56.287 -0.079 0.000 0.927 37 K CB -0.418 32.009 32.500 -0.121 0.000 0.714 37 K HN -0.891 7.305 8.250 -0.089 0.000 0.447 38 I N -1.373 119.096 120.570 -0.168 0.000 2.143 38 I HA -0.552 3.469 4.170 -0.249 0.000 0.245 38 I C 2.191 178.360 176.117 0.088 0.000 1.068 38 I CA 3.989 65.226 61.300 -0.105 0.000 1.326 38 I CB -0.292 37.699 38.000 -0.016 0.000 1.028 38 I HN 0.609 8.584 8.210 -0.214 0.107 0.412 39 S N -2.565 113.184 115.700 0.082 0.000 2.489 39 S HA -0.180 4.377 4.470 0.145 0.000 0.228 39 S C 1.702 176.352 174.600 0.083 0.000 0.995 39 S CA 2.436 60.703 58.200 0.112 0.000 0.934 39 S CB -0.426 62.846 63.200 0.120 0.000 0.771 39 S HN -0.378 7.873 8.310 0.045 0.086 0.522 40 I N 3.871 124.474 120.570 0.055 0.000 2.206 40 I HA -0.407 3.789 4.170 0.045 0.000 0.239 40 I C 1.669 177.824 176.117 0.063 0.000 1.078 40 I CA 3.128 64.456 61.300 0.046 0.000 1.367 40 I CB -0.009 38.005 38.000 0.024 0.000 1.078 40 I HN -0.105 7.930 8.210 0.036 0.196 0.413 41 A N -1.632 121.237 122.820 0.081 0.000 1.997 41 A HA -0.244 4.129 4.320 0.088 0.000 0.221 41 A C 1.630 179.278 177.584 0.108 0.000 1.172 41 A CA 2.868 54.972 52.037 0.112 0.000 0.645 41 A CB -0.307 18.811 19.000 0.197 0.000 0.813 41 A HN 0.194 8.279 8.150 0.067 0.104 0.454 42 V N -8.171 111.813 119.914 0.115 0.000 2.825 42 V HA 0.166 4.345 4.120 0.099 0.000 0.246 42 V C 0.727 176.866 176.094 0.075 0.000 1.068 42 V CA 0.509 62.872 62.300 0.105 0.000 1.088 42 V CB 0.907 32.808 31.823 0.130 0.000 0.733 42 V HN -0.556 7.681 8.190 0.124 0.028 0.468 43 G N -0.133 108.707 108.800 0.066 0.000 2.179 43 G HA2 -0.353 3.667 3.960 0.038 0.000 0.220 43 G HA3 -0.353 3.625 3.960 0.030 0.000 0.220 43 G C -0.726 174.196 174.900 0.036 0.000 0.990 43 G CA -0.019 45.106 45.100 0.042 0.000 0.646 43 G HN -0.275 7.862 8.290 0.076 0.199 0.517 44 L N 0.828 122.089 121.223 0.062 0.000 2.439 44 L HA 0.331 4.679 4.340 0.012 0.000 0.261 44 L C -1.803 175.125 176.870 0.096 0.000 1.153 44 L CA -3.233 51.647 54.840 0.067 0.000 0.808 44 L CB 0.483 42.619 42.059 0.129 0.000 1.126 44 L HN -0.522 7.705 8.230 0.084 0.054 0.460 45 P HA 0.015 4.483 4.420 0.081 0.000 0.270 45 P C -0.029 177.373 177.300 0.171 0.000 1.242 45 P CA -0.309 62.860 63.100 0.115 0.000 0.768 45 P CB 0.517 32.278 31.700 0.101 0.000 0.820 46 Q N 5.095 124.968 119.800 0.122 0.000 2.197 46 Q HA -0.585 3.833 4.340 0.130 0.000 0.211 46 Q C 1.266 177.351 176.000 0.141 0.000 0.993 46 Q CA 4.427 60.300 55.803 0.117 0.000 0.883 46 Q CB -0.201 28.576 28.738 0.064 0.000 0.916 46 Q HN 0.377 8.701 8.270 0.090 0.000 0.418 47 E N -1.304 118.980 120.200 0.139 0.000 2.097 47 E HA -0.340 4.074 4.350 0.107 0.000 0.196 47 E C 2.358 179.078 176.600 0.201 0.000 1.000 47 E CA 2.535 59.020 56.400 0.142 0.000 0.804 47 E CB -1.117 28.659 29.700 0.127 0.000 0.740 47 E HN 0.128 8.540 8.360 0.122 0.021 0.454 48 F N 1.138 121.150 119.950 0.103 0.000 2.060 48 F HA -0.267 4.337 4.527 0.129 0.000 0.295 48 F C 1.431 177.355 175.800 0.206 0.000 1.120 48 F CA 3.083 61.161 58.000 0.131 0.000 1.205 48 F CB 0.216 39.275 39.000 0.098 0.000 0.986 48 F HN 0.006 8.412 8.300 0.352 0.105 0.470 49 V N -0.073 119.968 119.914 0.211 0.000 2.317 49 V HA -0.650 3.550 4.120 0.133 0.000 0.251 49 V C 1.777 178.081 176.094 0.351 0.000 1.065 49 V CA 4.523 66.966 62.300 0.239 0.000 1.049 49 V CB -0.760 31.252 31.823 0.316 0.000 0.651 49 V HN -0.417 7.995 8.190 0.370 0.000 0.450 50 K N -0.375 120.161 120.400 0.227 0.000 2.000 50 K HA -0.437 4.007 4.320 0.207 0.000 0.218 50 K C 1.786 178.501 176.600 0.192 0.000 1.053 50 K CA 3.421 59.823 56.287 0.192 0.000 0.946 50 K CB -0.575 31.985 32.500 0.101 0.000 0.723 50 K HN 0.062 8.413 8.250 0.182 0.009 0.446 51 E N -0.423 119.828 120.200 0.087 0.000 2.097 51 E HA -0.363 4.010 4.350 0.039 0.000 0.196 51 E C 2.178 178.800 176.600 0.037 0.000 1.000 51 E CA 2.948 59.367 56.400 0.032 0.000 0.804 51 E CB -0.461 29.228 29.700 -0.018 0.000 0.740 51 E HN -0.511 7.886 8.360 0.062 0.000 0.454 52 W N 1.071 122.247 121.300 -0.208 0.000 2.321 52 W HA -0.402 4.124 4.660 -0.223 0.000 0.306 52 W C 1.684 178.157 176.519 -0.078 0.000 1.217 52 W CA 4.484 61.699 57.345 -0.216 0.000 1.257 52 W CB -0.224 29.041 29.460 -0.326 0.000 1.145 52 W HN -0.225 7.952 8.180 -0.005 0.000 0.509 53 F N -3.367 116.662 119.950 0.131 0.000 2.146 53 F HA -0.487 4.045 4.527 0.009 0.000 0.298 53 F C 2.135 177.930 175.800 -0.008 0.000 1.096 53 F CA 4.321 62.375 58.000 0.090 0.000 1.275 53 F CB 0.050 39.178 39.000 0.213 0.000 1.008 53 F HN -0.263 8.304 8.300 0.594 0.089 0.480 54 E N -1.376 118.912 120.200 0.147 0.000 2.058 54 E HA -0.468 3.918 4.350 0.060 0.000 0.194 54 E C 2.602 179.135 176.600 -0.112 0.000 0.997 54 E CA 3.269 59.685 56.400 0.028 0.000 0.801 54 E CB -0.419 29.286 29.700 0.009 0.000 0.746 54 E HN -0.331 8.063 8.360 0.190 0.080 0.450 55 Q N -1.330 118.352 119.800 -0.196 0.000 2.077 55 Q HA -0.350 3.771 4.340 -0.365 0.000 0.206 55 Q C 2.800 178.382 176.000 -0.696 0.000 0.989 55 Q CA 3.031 58.603 55.803 -0.384 0.000 0.853 55 Q CB -0.201 28.380 28.738 -0.262 0.000 0.907 55 Q HN 0.133 8.319 8.270 -0.141 0.000 0.418 56 R N -2.094 118.124 120.500 -0.470 0.000 2.140 56 R HA -0.349 3.904 4.340 -0.146 0.000 0.250 56 R C 2.044 178.192 176.300 -0.252 0.000 1.150 56 R CA 2.720 58.611 56.100 -0.348 0.000 0.966 56 R CB -0.880 29.183 30.300 -0.395 0.000 0.869 56 R HN -0.539 7.477 8.270 -0.423 0.000 0.445 57 K N -1.151 119.175 120.400 -0.124 0.000 2.103 57 K HA -0.310 4.107 4.320 0.162 0.000 0.207 57 K C 2.157 178.736 176.600 -0.034 0.000 1.048 57 K CA 3.373 59.682 56.287 0.037 0.000 0.930 57 K CB -0.569 31.971 32.500 0.067 0.000 0.716 57 K HN -0.502 7.578 8.250 -0.101 0.109 0.444 58 V N -0.905 118.810 119.914 -0.332 0.000 2.282 58 V HA -0.437 3.584 4.120 -0.164 0.000 0.249 58 V C 2.242 178.217 176.094 -0.198 0.000 1.057 58 V CA 4.358 66.458 62.300 -0.333 0.000 1.032 58 V CB -0.815 30.697 31.823 -0.519 0.000 0.645 58 V HN 0.290 8.085 8.190 -0.453 0.123 0.447 59 Y N -3.015 117.285 120.300 0.001 0.000 2.184 59 Y HA -0.220 4.325 4.550 -0.009 0.000 0.290 59 Y C 2.182 178.084 175.900 0.004 0.000 1.129 59 Y CA 1.702 59.791 58.100 -0.018 0.000 1.144 59 Y CB -1.161 37.253 38.460 -0.077 0.000 0.995 59 Y HN -0.931 6.666 8.280 -1.138 0.000 0.513 60 Q N -2.513 117.359 119.800 0.120 0.000 2.197 60 Q HA -0.322 4.041 4.340 0.038 0.000 0.207 60 Q C 1.619 177.608 176.000 -0.018 0.000 0.984 60 Q CA 2.773 58.604 55.803 0.048 0.000 0.869 60 Q CB 0.014 28.779 28.738 0.045 0.000 0.906 60 Q HN 0.115 8.429 8.270 0.075 0.000 0.426 61 Y N -4.015 116.282 120.300 -0.005 0.000 2.347 61 Y HA -0.107 4.444 4.550 0.000 0.000 0.294 61 Y C 0.318 176.219 175.900 0.002 0.000 1.117 61 Y CA 1.721 59.816 58.100 -0.008 0.000 1.184 61 Y CB 0.807 39.251 38.460 -0.027 0.000 1.047 61 Y HN -0.256 8.148 8.280 0.239 0.019 0.546 62 S N -1.597 114.199 115.700 0.159 0.000 2.601 62 S HA -0.046 4.483 4.470 0.099 0.000 0.271 62 S C -0.632 174.015 174.600 0.078 0.000 1.305 62 S CA -0.059 58.205 58.200 0.107 0.000 1.022 62 S CB 1.055 64.316 63.200 0.102 0.000 0.940 62 S HN -0.443 7.781 8.310 0.162 0.183 0.525 63 N N 3.766 122.499 118.700 0.055 0.000 2.454 63 N HA -0.062 4.694 4.740 0.026 0.000 0.260 63 N C 0.293 175.822 175.510 0.033 0.000 1.218 63 N CA 0.667 53.738 53.050 0.034 0.000 0.904 63 N CB 0.829 39.331 38.487 0.025 0.000 1.065 63 N HN 0.131 8.543 8.380 0.054 0.000 0.462 64 S N 2.138 117.850 115.700 0.019 0.000 2.388 64 S HA -0.197 4.279 4.470 0.011 0.000 0.223 64 S C 1.752 176.350 174.600 -0.004 0.000 1.034 64 S CA 2.480 60.683 58.200 0.006 0.000 0.963 64 S CB 0.372 63.568 63.200 -0.006 0.000 0.827 64 S HN 0.305 8.624 8.310 0.014 0.000 0.481 65 R N 0.603 121.101 120.500 -0.002 0.000 2.136 65 R HA -0.196 4.138 4.340 -0.009 0.000 0.242 65 R C -0.542 175.756 176.300 -0.004 0.000 1.131 65 R CA 1.674 57.771 56.100 -0.005 0.000 0.937 65 R CB -0.316 29.983 30.300 -0.002 0.000 0.863 65 R HN -0.016 8.254 8.270 0.000 0.000 0.435 66 S N -2.572 113.130 115.700 0.003 0.000 2.560 66 S HA -0.076 4.395 4.470 0.002 0.000 0.284 66 S C -0.121 174.479 174.600 0.001 0.000 1.327 66 S CA 0.108 58.310 58.200 0.004 0.000 1.055 66 S CB 0.542 63.749 63.200 0.011 0.000 0.868 66 S HN -0.630 7.684 8.310 0.007 0.000 0.506 67 G N 1.518 110.317 108.800 -0.002 0.000 2.417 67 G HA2 -0.186 3.766 3.960 -0.014 0.000 0.285 67 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.285 67 G C -0.962 173.934 174.900 -0.006 0.000 0.715 67 G CA -0.994 44.102 45.100 -0.007 0.000 1.206 67 G HN 0.210 8.500 8.290 -0.000 0.000 0.292 68 P HA 0.096 4.518 4.420 0.004 0.000 0.282 68 P C -0.399 176.873 177.300 -0.047 0.000 1.286 68 P CA -1.051 62.030 63.100 -0.033 0.000 0.777 68 P CB 1.231 32.882 31.700 -0.081 0.000 1.184 69 S N -1.855 113.795 115.700 -0.083 0.000 2.348 69 S HA -0.195 4.273 4.470 -0.004 0.000 0.221 69 S C -0.087 174.451 174.600 -0.103 0.000 1.033 69 S CA 1.735 59.893 58.200 -0.071 0.000 1.010 69 S CB 0.115 63.267 63.200 -0.079 0.000 0.891 69 S HN 0.125 8.365 8.310 -0.117 0.000 0.442 70 S N -1.146 114.446 115.700 -0.181 0.000 2.540 70 S HA 0.159 4.580 4.470 -0.082 0.000 0.275 70 S C -0.638 173.882 174.600 -0.134 0.000 1.123 70 S CA -0.320 57.801 58.200 -0.130 0.000 0.907 70 S CB 1.254 64.380 63.200 -0.123 0.000 1.081 70 S HN -0.574 7.565 8.310 -0.285 0.000 0.476 71 G N 0.000 108.749 108.800 -0.084 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.905 3.960 -0.092 0.000 0.000 71 G CA 0.000 45.056 45.100 -0.073 0.000 0.000 71 G HN 0.000 8.252 8.290 -0.064 0.000 0.000