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 1i11_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHIKRPMNAF MVWAKDERRK ILQAFPDMHN SNISKILGSR WKAMTNLEKQ DATA SEQUENCE PYYEEQARLS KQHLEKYPDY 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 P HA 0.000 4.380 4.420 -0.066 0.000 0.000 1 P C 0.000 177.253 177.300 -0.078 0.000 0.000 1 P CA 0.000 63.046 63.100 -0.090 0.000 0.000 1 P CB 0.000 31.733 31.700 0.056 0.000 0.000 2 H N -0.236 118.772 119.070 -0.104 0.000 2.474 2 H HA 0.239 4.758 4.556 -0.062 0.000 0.250 2 H C -2.107 172.904 175.328 -0.528 0.000 1.307 2 H CA -1.088 54.883 56.048 -0.128 0.000 1.058 2 H CB -0.060 29.710 29.762 0.012 0.000 1.693 2 H HN 0.122 7.844 8.280 -0.930 0.000 0.552 3 I N -0.974 119.208 120.570 -0.646 0.000 2.797 3 I HA 0.143 2.990 4.170 -2.205 0.000 0.307 3 I C 0.276 176.193 176.117 -0.334 0.000 1.033 3 I CA -1.733 58.996 61.300 -0.951 0.000 1.071 3 I CB 3.146 40.815 38.000 -0.552 0.000 1.255 3 I HN -0.492 7.433 8.210 -0.386 0.053 0.445 4 K N 3.022 123.411 120.400 -0.019 0.000 3.233 4 K HA -0.050 4.344 4.320 0.124 0.000 0.283 4 K C -0.495 176.101 176.600 -0.007 0.000 1.209 4 K CA -0.250 56.102 56.287 0.108 0.000 1.197 4 K CB -2.251 30.339 32.500 0.150 0.000 1.431 4 K HN 0.076 8.308 8.250 -0.031 0.000 0.326 5 R N 0.780 121.247 120.500 -0.056 0.000 2.707 5 R HA 0.085 4.394 4.340 -0.051 0.000 0.270 5 R C -0.768 175.512 176.300 -0.034 0.000 1.083 5 R CA -1.848 54.219 56.100 -0.054 0.000 1.182 5 R CB -1.106 29.149 30.300 -0.075 0.000 1.084 5 R HN -0.059 8.062 8.270 -0.087 0.097 0.528 6 P HA 0.154 4.560 4.420 -0.023 0.000 0.230 6 P C -1.709 175.579 177.300 -0.020 0.000 1.791 6 P CA -0.026 63.060 63.100 -0.024 0.000 1.020 6 P CB -1.731 29.956 31.700 -0.021 0.000 1.977 7 M N 0.587 120.172 119.600 -0.025 0.000 2.734 7 M HA 0.164 4.640 4.480 -0.006 0.000 0.264 7 M C -0.990 175.292 176.300 -0.030 0.000 1.080 7 M CA -1.080 54.206 55.300 -0.023 0.000 0.981 7 M CB 1.975 34.554 32.600 -0.036 0.000 1.514 7 M HN -0.362 7.863 8.290 -0.027 0.049 0.569 8 N N -2.428 116.248 118.700 -0.041 0.000 3.514 8 N HA -0.012 4.671 4.740 -0.095 0.000 0.268 8 N C -1.416 174.043 175.510 -0.085 0.000 1.391 8 N CA 0.202 53.205 53.050 -0.079 0.000 0.821 8 N CB 1.171 39.610 38.487 -0.080 0.000 1.563 8 N HN -0.294 8.061 8.380 -0.042 0.000 0.426 9 A N -0.348 122.402 122.820 -0.116 0.000 1.986 9 A HA -0.164 4.461 4.320 0.192 -0.190 0.220 9 A C 1.934 179.426 177.584 -0.154 0.000 1.171 9 A CA 2.887 54.974 52.037 0.084 0.000 0.640 9 A CB -0.138 19.087 19.000 0.375 0.000 0.811 9 A HN 0.419 8.435 8.150 -0.224 0.000 0.451 10 F N -0.056 119.417 119.950 -0.794 0.000 2.053 10 F HA -0.405 2.847 4.527 -2.126 0.000 0.292 10 F C 1.027 176.652 175.800 -0.291 0.000 1.125 10 F CA 4.033 61.281 58.000 -1.254 0.000 1.193 10 F CB 0.331 38.448 39.000 -1.472 0.000 0.996 10 F HN 0.827 9.540 8.300 -0.344 -0.620 0.470 11 M N -1.300 118.089 119.600 -0.351 0.000 2.446 11 M HA -0.376 3.691 4.480 -0.688 0.000 0.263 11 M C 2.248 178.392 176.300 -0.259 0.000 1.066 11 M CA 3.509 58.589 55.300 -0.367 0.000 1.087 11 M CB -0.482 32.081 32.600 -0.062 0.000 1.406 11 M HN -0.146 8.181 8.290 0.062 0.000 0.459 12 V N -0.048 119.774 119.914 -0.153 0.000 2.379 12 V HA -0.378 3.705 4.120 -0.062 0.000 0.243 12 V C 0.975 177.050 176.094 -0.031 0.000 1.035 12 V CA 4.588 66.862 62.300 -0.043 0.000 1.035 12 V CB 0.257 32.119 31.823 0.065 0.000 0.673 12 V HN 0.424 8.347 8.190 -0.153 0.176 0.457 13 W N 0.575 121.703 121.300 -0.285 0.000 2.494 13 W HA -0.252 4.164 4.660 -0.407 0.000 0.286 13 W C 0.756 177.051 176.519 -0.373 0.000 1.218 13 W CA 2.595 59.706 57.345 -0.390 0.000 1.313 13 W CB 0.469 29.695 29.460 -0.389 0.000 1.105 13 W HN 0.539 8.568 8.180 0.116 0.220 0.561 14 A N -0.673 121.891 122.820 -0.426 0.000 2.014 14 A HA -0.243 2.955 4.320 -1.870 0.000 0.218 14 A C 1.132 178.317 177.584 -0.666 0.000 1.163 14 A CA 2.786 54.220 52.037 -1.006 0.000 0.652 14 A CB -0.712 17.694 19.000 -0.991 0.000 0.808 14 A HN 1.062 9.039 8.150 -0.060 0.136 0.449 15 K N -3.074 117.051 120.400 -0.459 0.000 2.211 15 K HA -0.278 3.873 4.320 -0.280 0.000 0.203 15 K C 1.685 178.106 176.600 -0.298 0.000 1.050 15 K CA 3.075 59.178 56.287 -0.306 0.000 0.945 15 K CB -0.458 31.919 32.500 -0.206 0.000 0.732 15 K HN -0.440 7.538 8.250 -0.408 0.027 0.451 16 D N -0.923 119.256 120.400 -0.368 0.000 2.324 16 D HA 0.001 4.502 4.640 -0.231 0.000 0.212 16 D C 1.484 177.530 176.300 -0.423 0.000 0.984 16 D CA 2.956 56.765 54.000 -0.319 0.000 0.885 16 D CB 0.779 41.421 40.800 -0.262 0.000 0.996 16 D HN -0.723 7.258 8.370 -0.438 0.126 0.505 17 E N 0.520 120.299 120.200 -0.702 0.000 2.106 17 E HA -0.252 3.750 4.350 -0.581 0.000 0.192 17 E C 2.401 178.723 176.600 -0.464 0.000 0.984 17 E CA 3.317 59.257 56.400 -0.766 0.000 0.806 17 E CB 0.298 29.044 29.700 -1.589 0.000 0.750 17 E HN 0.086 7.739 8.360 -0.864 0.189 0.458 18 R N -2.673 117.577 120.500 -0.416 0.000 2.093 18 R HA -0.191 4.054 4.340 -0.159 0.000 0.224 18 R C 1.992 178.192 176.300 -0.166 0.000 1.101 18 R CA 3.073 59.040 56.100 -0.223 0.000 0.979 18 R CB -0.481 29.705 30.300 -0.189 0.000 0.877 18 R HN 0.659 8.486 8.270 -0.504 0.141 0.441 19 R N 0.534 120.918 120.500 -0.194 0.000 2.092 19 R HA -0.210 4.065 4.340 -0.109 0.000 0.231 19 R C 2.300 178.513 176.300 -0.145 0.000 1.119 19 R CA 2.889 58.903 56.100 -0.143 0.000 0.970 19 R CB -0.628 29.588 30.300 -0.141 0.000 0.864 19 R HN -0.446 7.581 8.270 -0.249 0.093 0.440 20 K N -1.790 118.499 120.400 -0.185 0.000 2.288 20 K HA -0.100 4.375 4.320 -0.144 -0.241 0.201 20 K C 1.519 178.014 176.600 -0.174 0.000 1.048 20 K CA 2.080 58.265 56.287 -0.170 0.000 0.956 20 K CB -0.261 32.126 32.500 -0.189 0.000 0.746 20 K HN 0.363 8.255 8.250 -0.234 0.218 0.461 21 I N -1.380 119.093 120.570 -0.163 0.000 2.729 21 I HA -0.149 3.882 4.170 -0.231 0.000 0.256 21 I C 1.168 177.198 176.117 -0.145 0.000 1.115 21 I CA 1.713 62.925 61.300 -0.146 0.000 1.446 21 I CB 0.889 38.886 38.000 -0.005 0.000 1.176 21 I HN -0.414 7.440 8.210 -0.167 0.256 0.446 22 L N 0.310 121.500 121.223 -0.055 0.000 2.137 22 L HA -0.334 4.212 4.340 0.088 -0.154 0.213 22 L C 1.453 178.284 176.870 -0.066 0.000 1.085 22 L CA 3.156 57.992 54.840 -0.006 0.000 0.760 22 L CB -0.110 41.940 42.059 -0.015 0.000 0.893 22 L HN 0.653 8.702 8.230 -0.065 0.142 0.434 23 Q N -2.530 117.196 119.800 -0.124 0.000 2.124 23 Q HA -0.269 4.017 4.340 -0.088 0.000 0.202 23 Q C 1.334 177.214 176.000 -0.200 0.000 0.977 23 Q CA 2.455 58.179 55.803 -0.131 0.000 0.850 23 Q CB -0.335 28.325 28.738 -0.131 0.000 0.901 23 Q HN -0.388 7.769 8.270 -0.132 0.034 0.429 24 A N -1.828 120.770 122.820 -0.371 0.000 2.072 24 A HA 0.027 4.081 4.320 -0.442 0.000 0.216 24 A C -0.418 176.669 177.584 -0.828 0.000 1.156 24 A CA 1.275 52.897 52.037 -0.691 0.000 0.701 24 A CB 1.331 19.698 19.000 -1.055 0.000 0.816 24 A HN 0.074 7.874 8.150 -0.355 0.136 0.458 25 F N -4.347 115.598 119.950 -0.008 0.000 2.794 25 F HA 0.396 4.925 4.527 0.002 0.000 0.353 25 F C -1.979 173.823 175.800 0.002 0.000 1.371 25 F CA -4.157 53.844 58.000 0.002 0.000 1.173 25 F CB 0.071 39.077 39.000 0.010 0.000 1.693 25 F HN 0.119 8.059 8.300 -0.260 0.204 0.606 26 P HA -0.024 4.477 4.420 0.052 -0.050 0.239 26 P C -0.932 176.417 177.300 0.082 0.000 1.184 26 P CA 1.098 64.240 63.100 0.071 0.000 0.760 26 P CB 0.052 31.772 31.700 0.033 0.000 0.884 27 D N -3.241 117.225 120.400 0.110 0.000 2.380 27 D HA 0.031 4.695 4.640 0.039 0.000 0.212 27 D C -0.500 175.854 176.300 0.089 0.000 1.021 27 D CA 0.186 54.225 54.000 0.065 0.000 0.884 27 D CB 0.526 41.349 40.800 0.039 0.000 1.001 27 D HN 0.095 8.471 8.370 0.162 0.091 0.506 28 M N 1.551 121.239 119.600 0.147 0.000 2.842 28 M HA -0.269 4.311 4.480 0.167 0.000 0.314 28 M C -0.776 175.664 176.300 0.233 0.000 1.646 28 M CA 0.376 55.782 55.300 0.176 0.000 1.484 28 M CB -0.628 32.073 32.600 0.169 0.000 1.727 28 M HN -0.856 7.439 8.290 0.189 0.109 0.468 29 H N 3.227 122.313 119.070 0.027 0.000 2.408 29 H HA 0.067 4.634 4.556 0.018 0.000 0.352 29 H C 0.185 175.524 175.328 0.018 0.000 1.607 29 H CA -1.499 54.560 56.048 0.019 0.000 1.445 29 H CB 1.534 31.302 29.762 0.011 0.000 1.664 29 H HN -0.105 8.454 8.280 0.475 0.005 0.605 30 N N -0.587 117.960 118.700 -0.256 0.000 2.007 30 N HA -0.405 4.251 4.740 -0.140 0.000 0.197 30 N C 2.147 177.398 175.510 -0.432 0.000 1.050 30 N CA 4.369 57.252 53.050 -0.278 0.000 0.856 30 N CB -0.163 38.207 38.487 -0.196 0.000 1.050 30 N HN 0.460 8.778 8.380 -0.103 0.000 0.423 31 S N -2.165 113.039 115.700 -0.827 0.000 2.444 31 S HA -0.231 4.094 4.470 -0.243 0.000 0.244 31 S C 0.730 175.199 174.600 -0.218 0.000 1.025 31 S CA 2.775 60.685 58.200 -0.482 0.000 0.995 31 S CB -0.119 62.842 63.200 -0.399 0.000 0.781 31 S HN 0.317 7.953 8.310 -1.124 0.000 0.496 32 N N -0.464 118.123 118.700 -0.188 0.000 2.607 32 N HA 0.087 4.852 4.740 0.041 0.000 0.207 32 N C 1.961 177.489 175.510 0.031 0.000 1.040 32 N CA 1.746 54.819 53.050 0.038 0.000 0.947 32 N CB 1.327 39.917 38.487 0.172 0.000 1.293 32 N HN -0.512 7.440 8.380 -0.415 0.179 0.446 33 I N 1.994 122.586 120.570 0.035 0.000 2.502 33 I HA -0.379 3.843 4.170 0.088 0.000 0.258 33 I C 1.633 177.791 176.117 0.069 0.000 1.172 33 I CA 2.193 63.529 61.300 0.059 0.000 1.430 33 I CB -1.726 36.300 38.000 0.043 0.000 1.086 33 I HN 0.625 8.754 8.210 0.034 0.102 0.440 34 S N 0.886 116.611 115.700 0.041 0.000 2.359 34 S HA -0.371 4.184 4.470 0.143 0.000 0.224 34 S C 1.468 176.159 174.600 0.152 0.000 1.035 34 S CA 4.500 62.759 58.200 0.098 0.000 1.018 34 S CB -0.602 62.622 63.200 0.040 0.000 0.876 34 S HN 0.290 8.543 8.310 -0.015 0.048 0.448 35 K N 0.075 120.536 120.400 0.102 0.000 2.283 35 K HA -0.196 4.192 4.320 0.113 0.000 0.202 35 K C 1.798 178.490 176.600 0.153 0.000 1.048 35 K CA 2.206 58.559 56.287 0.110 0.000 0.948 35 K CB -0.856 31.684 32.500 0.066 0.000 0.742 35 K HN -0.557 7.732 8.250 0.065 0.000 0.458 36 I N -0.218 120.444 120.570 0.153 0.000 2.193 36 I HA -0.396 3.873 4.170 0.165 0.000 0.240 36 I C 1.734 178.027 176.117 0.293 0.000 1.084 36 I CA 3.000 64.409 61.300 0.182 0.000 1.365 36 I CB 0.148 38.237 38.000 0.148 0.000 1.064 36 I HN -0.780 7.346 8.210 0.123 0.158 0.410 37 L N -0.201 121.210 121.223 0.314 0.000 1.970 37 L HA -0.300 4.325 4.340 0.476 0.000 0.212 37 L C 2.819 180.250 176.870 0.934 0.000 1.071 37 L CA 3.128 58.286 54.840 0.531 0.000 0.751 37 L CB -0.449 41.789 42.059 0.299 0.000 0.889 37 L HN 0.687 8.941 8.230 0.226 0.111 0.432 38 G N -4.456 104.809 108.800 0.775 0.000 2.527 38 G HA2 -0.312 3.929 3.960 0.469 0.000 0.219 38 G HA3 -0.312 3.751 3.960 0.171 0.000 0.219 38 G C 1.142 176.252 174.900 0.351 0.000 1.117 38 G CA 2.353 47.728 45.100 0.458 0.000 0.759 38 G HN 0.082 8.740 8.290 0.614 0.000 0.556 39 S N -1.360 114.551 115.700 0.352 0.000 2.502 39 S HA 0.239 4.820 4.470 0.185 0.000 0.215 39 S C 0.468 175.242 174.600 0.290 0.000 1.009 39 S CA 1.432 59.778 58.200 0.243 0.000 0.908 39 S CB 0.123 63.429 63.200 0.177 0.000 0.801 39 S HN -0.841 7.502 8.310 0.396 0.205 0.505 40 R N 0.465 121.246 120.500 0.469 0.000 2.173 40 R HA -0.026 4.530 4.340 0.360 0.000 0.208 40 R C 0.750 177.312 176.300 0.437 0.000 1.035 40 R CA 1.860 58.286 56.100 0.543 0.000 1.004 40 R CB 0.642 31.389 30.300 0.744 0.000 0.917 40 R HN -0.052 8.297 8.270 0.588 0.274 0.462 41 W N -0.580 120.783 121.300 0.104 0.000 2.380 41 W HA -0.223 3.693 4.660 -1.241 0.000 0.317 41 W C 1.017 177.418 176.519 -0.196 0.000 1.196 41 W CA 1.984 59.051 57.345 -0.463 0.000 1.307 41 W CB 0.805 30.213 29.460 -0.085 0.000 1.157 41 W HN 0.410 8.908 8.180 0.757 0.136 0.483 42 K N -3.037 117.375 120.400 0.021 0.000 2.360 42 K HA -0.318 3.880 4.320 -0.202 0.000 0.201 42 K C 0.286 176.814 176.600 -0.120 0.000 1.046 42 K CA 2.123 58.355 56.287 -0.090 0.000 0.945 42 K CB -0.383 32.135 32.500 0.030 0.000 0.750 42 K HN -0.815 7.589 8.250 0.257 0.000 0.464 43 A N -2.939 119.848 122.820 -0.055 0.000 2.278 43 A HA 0.006 4.311 4.320 -0.025 0.000 0.212 43 A C 0.223 177.755 177.584 -0.086 0.000 1.213 43 A CA 0.518 52.541 52.037 -0.022 0.000 0.840 43 A CB -0.396 18.651 19.000 0.079 0.000 0.866 43 A HN -0.541 7.536 8.150 0.018 0.084 0.489 44 M N -1.438 118.008 119.600 -0.258 0.000 2.306 44 M HA 0.009 4.403 4.480 -0.145 0.000 0.211 44 M C -0.254 175.897 176.300 -0.247 0.000 0.972 44 M CA 1.302 56.420 55.300 -0.302 0.000 1.861 44 M CB 0.550 32.742 32.600 -0.680 0.000 1.105 44 M HN -0.025 7.831 8.290 -0.375 0.209 0.900 45 T N -6.643 107.735 114.554 -0.293 0.000 3.326 45 T HA 0.259 4.505 4.350 -0.174 0.000 0.302 45 T C 0.209 174.767 174.700 -0.236 0.000 0.908 45 T CA -0.425 61.551 62.100 -0.207 0.000 0.933 45 T CB 1.048 69.832 68.868 -0.140 0.000 1.194 45 T HN -0.216 7.792 8.240 -0.386 0.000 0.585 46 N N 1.253 119.751 118.700 -0.335 0.000 1.961 46 N HA -0.416 4.120 4.740 -0.340 0.000 0.215 46 N C 0.977 176.312 175.510 -0.292 0.000 0.579 46 N CA 3.246 56.117 53.050 -0.299 0.000 4.210 46 N CB -1.107 37.260 38.487 -0.199 0.000 0.734 46 N HN 0.317 8.422 8.380 -0.458 0.000 0.239 47 L N -0.583 120.504 121.223 -0.227 0.000 2.291 47 L HA -0.044 4.160 4.340 -0.226 0.000 0.214 47 L C 1.513 178.247 176.870 -0.226 0.000 1.120 47 L CA 2.258 56.973 54.840 -0.208 0.000 0.799 47 L CB -1.070 40.902 42.059 -0.145 0.000 0.925 47 L HN 0.333 8.366 8.230 -0.194 0.082 0.446 48 E N -1.349 118.713 120.200 -0.230 0.000 2.502 48 E HA -0.107 4.126 4.350 -0.195 0.000 0.194 48 E C 0.774 177.162 176.600 -0.353 0.000 1.062 48 E CA 1.060 57.328 56.400 -0.220 0.000 0.867 48 E CB -0.918 28.708 29.700 -0.123 0.000 0.888 48 E HN 0.260 8.441 8.360 -0.233 0.039 0.510 49 K N -1.174 119.008 120.400 -0.363 0.000 2.476 49 K HA -0.080 4.130 4.320 -0.182 0.000 0.196 49 K C 0.747 177.147 176.600 -0.334 0.000 1.025 49 K CA -0.280 55.836 56.287 -0.286 0.000 1.138 49 K CB -0.920 31.431 32.500 -0.248 0.000 0.860 49 K HN -0.515 7.318 8.250 -0.358 0.202 0.515 50 Q N -0.531 119.054 119.800 -0.359 0.000 2.050 50 Q HA -0.221 4.002 4.340 -0.194 0.000 0.202 50 Q C -0.163 175.771 176.000 -0.110 0.000 0.980 50 Q CA 4.968 60.644 55.803 -0.212 0.000 0.840 50 Q CB -2.335 26.297 28.738 -0.176 0.000 0.898 50 Q HN -0.501 7.441 8.270 -0.369 0.107 0.424 51 P HA 0.101 4.516 4.420 -0.008 0.000 0.216 51 P C 0.906 178.262 177.300 0.093 0.000 1.156 51 P CA 2.262 65.290 63.100 -0.121 0.000 0.855 51 P CB -0.268 31.309 31.700 -0.206 0.000 0.786 52 Y N -5.233 115.258 120.300 0.318 0.000 2.574 52 Y HA -0.163 4.563 4.550 0.294 0.000 0.294 52 Y C 1.753 177.889 175.900 0.393 0.000 1.142 52 Y CA 0.685 59.017 58.100 0.386 0.000 1.314 52 Y CB -2.019 36.792 38.460 0.585 0.000 0.991 52 Y HN 0.075 7.745 8.280 -1.018 0.000 0.555 53 Y N -0.392 120.032 120.300 0.207 0.000 2.177 53 Y HA -0.318 4.350 4.550 0.196 0.000 0.291 53 Y C 2.503 178.471 175.900 0.113 0.000 1.117 53 Y CA 2.861 61.056 58.100 0.157 0.000 1.114 53 Y CB 0.099 38.618 38.460 0.099 0.000 1.017 53 Y HN -0.548 7.795 8.280 0.409 0.182 0.505 54 E N -1.305 119.039 120.200 0.240 0.000 2.204 54 E HA -0.384 4.040 4.350 0.123 0.000 0.195 54 E C 2.286 178.959 176.600 0.122 0.000 0.990 54 E CA 3.088 59.573 56.400 0.142 0.000 0.821 54 E CB -0.500 29.266 29.700 0.110 0.000 0.750 54 E HN -0.531 7.981 8.360 0.254 0.000 0.477 55 E N -1.856 118.438 120.200 0.157 0.000 2.338 55 E HA -0.293 4.128 4.350 0.117 0.000 0.197 55 E C 2.046 178.708 176.600 0.102 0.000 1.007 55 E CA 2.844 59.329 56.400 0.141 0.000 0.849 55 E CB -0.165 29.656 29.700 0.203 0.000 0.774 55 E HN -0.158 8.296 8.360 0.203 0.027 0.506 56 Q N -0.720 119.129 119.800 0.082 0.000 2.061 56 Q HA -0.134 4.226 4.340 0.032 0.000 0.195 56 Q C 1.839 177.856 176.000 0.028 0.000 0.967 56 Q CA 2.888 58.708 55.803 0.028 0.000 0.829 56 Q CB -0.215 28.498 28.738 -0.041 0.000 0.900 56 Q HN -0.083 8.059 8.270 0.099 0.186 0.450 57 A N -0.270 122.567 122.820 0.030 0.000 2.024 57 A HA -0.297 4.037 4.320 0.023 0.000 0.220 57 A C 2.327 179.941 177.584 0.050 0.000 1.164 57 A CA 2.790 54.847 52.037 0.034 0.000 0.643 57 A CB -0.887 18.137 19.000 0.040 0.000 0.806 57 A HN -0.479 7.690 8.150 0.031 0.000 0.451 58 R N -1.909 118.627 120.500 0.060 0.000 2.064 58 R HA -0.276 4.101 4.340 0.060 0.000 0.228 58 R C 2.219 178.562 176.300 0.072 0.000 1.144 58 R CA 3.339 59.477 56.100 0.064 0.000 0.932 58 R CB 0.013 30.354 30.300 0.068 0.000 0.833 58 R HN -0.204 8.078 8.270 0.064 0.027 0.429 59 L N -4.016 117.250 121.223 0.071 0.000 2.189 59 L HA -0.289 4.105 4.340 0.090 0.000 0.214 59 L C 2.103 179.035 176.870 0.103 0.000 1.097 59 L CA 3.440 58.329 54.840 0.081 0.000 0.764 59 L CB -1.128 40.966 42.059 0.058 0.000 0.900 59 L HN -0.618 7.652 8.230 0.067 0.000 0.436 60 S N -1.324 114.427 115.700 0.085 0.000 2.414 60 S HA -0.216 4.335 4.470 0.135 0.000 0.227 60 S C 1.782 176.446 174.600 0.105 0.000 1.022 60 S CA 3.032 61.291 58.200 0.098 0.000 0.958 60 S CB -0.388 62.844 63.200 0.053 0.000 0.797 60 S HN 0.083 8.306 8.310 0.065 0.126 0.493 61 K N 1.971 122.422 120.400 0.085 0.000 2.167 61 K HA -0.161 4.195 4.320 0.060 0.000 0.203 61 K C 2.358 179.019 176.600 0.101 0.000 1.052 61 K CA 2.464 58.796 56.287 0.075 0.000 0.956 61 K CB -0.070 32.466 32.500 0.060 0.000 0.735 61 K HN -0.296 7.766 8.250 0.076 0.233 0.451 62 Q N -2.538 117.334 119.800 0.120 0.000 2.224 62 Q HA -0.268 4.388 4.340 0.097 -0.258 0.203 62 Q C 2.103 178.237 176.000 0.223 0.000 0.970 62 Q CA 2.711 58.593 55.803 0.131 0.000 0.865 62 Q CB 0.077 28.884 28.738 0.115 0.000 0.922 62 Q HN 0.303 8.435 8.270 0.113 0.205 0.445 63 H N 1.416 120.561 119.070 0.126 0.000 2.268 63 H HA -0.159 4.664 4.556 0.288 -0.094 0.304 63 H C 2.110 177.531 175.328 0.154 0.000 1.064 63 H CA 2.267 58.413 56.048 0.163 0.000 1.316 63 H CB -0.096 29.707 29.762 0.068 0.000 1.386 63 H HN -0.783 7.526 8.280 0.277 0.138 0.496 64 L N -1.911 119.287 121.223 -0.041 0.000 2.012 64 L HA -0.362 3.842 4.340 -0.226 0.000 0.210 64 L C 2.526 179.471 176.870 0.124 0.000 1.073 64 L CA 3.854 58.651 54.840 -0.071 0.000 0.748 64 L CB 0.039 42.070 42.059 -0.047 0.000 0.891 64 L HN -0.602 7.646 8.230 0.030 0.000 0.431 65 E N -2.138 118.135 120.200 0.122 0.000 2.267 65 E HA -0.308 4.104 4.350 0.104 0.000 0.197 65 E C 1.194 177.868 176.600 0.123 0.000 0.998 65 E CA 2.450 58.916 56.400 0.110 0.000 0.830 65 E CB -0.765 28.983 29.700 0.080 0.000 0.751 65 E HN -0.187 8.237 8.360 0.107 0.000 0.491 66 K N -3.233 117.290 120.400 0.206 0.000 2.167 66 K HA -0.146 4.216 4.320 0.070 0.000 0.203 66 K C 0.086 176.831 176.600 0.241 0.000 1.052 66 K CA 1.112 57.530 56.287 0.218 0.000 0.956 66 K CB 1.023 33.723 32.500 0.334 0.000 0.735 66 K HN -0.525 7.698 8.250 0.244 0.174 0.451 67 Y N -0.951 119.387 120.300 0.063 0.000 2.593 67 Y HA 0.210 4.776 4.550 0.026 0.000 0.331 67 Y C -1.202 174.679 175.900 -0.031 0.000 0.986 67 Y CA -2.427 55.696 58.100 0.038 0.000 1.262 67 Y CB -0.691 37.813 38.460 0.074 0.000 1.098 67 Y HN -0.517 7.939 8.280 0.496 0.122 0.506 68 P HA -0.070 4.184 4.420 -0.275 0.000 0.213 68 P C -0.194 176.708 177.300 -0.664 0.000 1.176 68 P CA 1.042 63.961 63.100 -0.301 0.000 0.894 68 P CB 0.703 32.282 31.700 -0.201 0.000 0.771 69 D N -0.072 120.102 120.400 -0.376 0.000 2.941 69 D HA -0.174 4.223 4.640 -0.406 0.000 0.236 69 D C -0.378 175.814 176.300 -0.180 0.000 1.147 69 D CA -0.414 53.396 54.000 -0.317 0.000 0.975 69 D CB -1.800 38.909 40.800 -0.151 0.000 1.162 69 D HN 0.210 8.430 8.370 -0.250 0.000 0.444 70 Y N 0.000 120.338 120.300 0.064 0.000 2.660 70 Y HA 0.000 4.622 4.550 0.120 0.000 0.201 70 Y CA 0.000 58.145 58.100 0.075 0.000 1.940 70 Y CB 0.000 38.490 38.460 0.050 0.000 1.050 70 Y HN 0.000 7.364 8.280 -1.365 0.097 0.758