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 2kj4_1_A DATA FIRST_RESID 1 DATA SEQUENCE YVEFSEEcMH GSGENYDGKI SKTMSGLEcQ AWDSQSPHAH GYIPSKFPNK DATA SEQUENCE NLKKNYcRNP DRDLRPWcFT TDPNKRWEYc DIPRcAA 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 Y HA 0.000 4.624 4.550 0.123 0.000 0.201 1 Y C 0.000 175.974 175.900 0.124 0.000 1.272 1 Y CA 0.000 58.167 58.100 0.111 0.000 1.940 1 Y CB 0.000 38.539 38.460 0.131 0.000 1.050 2 V N -2.108 117.864 119.914 0.097 0.000 3.444 2 V HA -0.031 4.151 4.120 0.103 0.000 0.271 2 V C -0.102 175.946 176.094 -0.075 0.000 1.188 2 V CA 1.488 63.812 62.300 0.040 0.000 1.168 2 V CB -0.141 31.696 31.823 0.022 0.000 0.810 2 V HN -0.170 8.075 8.190 0.090 0.000 0.500 3 E N 1.019 121.081 120.200 -0.231 0.000 2.130 3 E HA -0.268 3.913 4.350 -0.282 0.000 0.196 3 E C 0.885 177.202 176.600 -0.471 0.000 0.998 3 E CA 2.638 58.784 56.400 -0.424 0.000 0.806 3 E CB -0.261 29.031 29.700 -0.680 0.000 0.738 3 E HN 0.211 8.357 8.360 -0.211 0.087 0.459 4 F N -0.369 119.479 119.950 -0.170 0.000 2.462 4 F HA 0.139 4.604 4.527 -0.103 0.000 0.354 4 F C 0.187 175.955 175.800 -0.054 0.000 1.192 4 F CA -0.544 57.384 58.000 -0.121 0.000 1.173 4 F CB -1.226 37.681 39.000 -0.156 0.000 1.402 4 F HN -0.823 7.281 8.300 -0.306 0.012 0.595 5 S N 2.404 118.141 115.700 0.061 0.000 2.406 5 S HA -0.161 4.330 4.470 0.036 0.000 0.228 5 S C 0.452 175.134 174.600 0.136 0.000 1.020 5 S CA 0.962 59.185 58.200 0.039 0.000 0.965 5 S CB 0.824 63.977 63.200 -0.079 0.000 0.798 5 S HN -0.029 8.286 8.310 0.008 0.000 0.488 6 E N -0.999 119.288 120.200 0.146 0.000 7.681 6 E HA -0.202 4.239 4.350 0.151 0.000 0.461 6 E C -1.538 175.181 176.600 0.198 0.000 0.454 6 E CA 0.677 57.188 56.400 0.184 0.000 0.808 6 E CB 0.187 30.031 29.700 0.240 0.000 0.972 6 E HN 0.061 8.470 8.360 0.122 0.024 0.263 7 E N 2.740 123.052 120.200 0.186 0.000 2.496 7 E HA 0.177 4.842 4.350 0.525 0.000 0.202 7 E C -1.397 175.285 176.600 0.137 0.000 1.021 7 E CA -1.087 55.477 56.400 0.273 0.000 1.015 7 E CB 0.326 30.146 29.700 0.201 0.000 1.102 7 E HN 0.287 8.733 8.360 0.144 0.000 0.452 8 c N -5.454 113.191 118.600 0.076 0.000 2.531 8 c HA 0.216 4.844 4.570 -0.055 -0.091 0.369 8 c C -0.747 173.236 174.090 -0.178 0.000 1.258 8 c CA -3.763 52.546 56.329 -0.033 0.000 1.876 8 c CB 2.925 45.445 42.510 0.016 0.000 2.256 8 c HN -0.608 7.615 8.230 0.119 0.078 0.510 9 M N 1.864 121.365 119.600 -0.165 0.000 2.084 9 M HA 0.228 4.525 4.480 -0.304 0.000 0.351 9 M C -1.117 175.116 176.300 -0.110 0.000 1.240 9 M CA -0.440 54.742 55.300 -0.198 0.000 1.083 9 M CB 0.295 32.830 32.600 -0.108 0.000 1.593 9 M HN 0.499 8.600 8.290 -0.102 0.128 0.463 10 H N 0.290 119.402 119.070 0.069 0.000 2.481 10 H HA 0.353 4.934 4.556 0.042 0.000 0.333 10 H C 0.324 175.681 175.328 0.048 0.000 1.066 10 H CA -1.898 54.184 56.048 0.055 0.000 1.209 10 H CB 1.641 31.440 29.762 0.062 0.000 1.445 10 H HN 0.176 8.092 8.280 -0.606 0.000 0.488 11 G N 5.750 114.643 108.800 0.156 0.000 2.550 11 G HA2 -0.422 3.584 3.960 0.076 0.000 0.277 11 G HA3 -0.422 3.606 3.960 0.112 0.000 0.277 11 G C -0.156 174.783 174.900 0.066 0.000 1.190 11 G CA 0.669 45.829 45.100 0.100 0.000 0.971 11 G HN 0.532 8.804 8.290 0.144 0.104 0.559 12 S N 4.521 120.257 115.700 0.060 0.000 2.593 12 S HA -0.094 4.399 4.470 0.039 0.000 0.217 12 S C 0.183 174.808 174.600 0.042 0.000 0.966 12 S CA 1.016 59.243 58.200 0.046 0.000 0.914 12 S CB 0.488 63.715 63.200 0.045 0.000 0.776 12 S HN 0.230 8.579 8.310 0.065 0.000 0.523 13 G N -0.236 108.591 108.800 0.046 0.000 2.157 13 G HA2 -0.376 3.634 3.960 -0.021 0.000 0.239 13 G HA3 -0.376 3.576 3.960 -0.014 0.000 0.239 13 G C 0.994 175.939 174.900 0.075 0.000 0.982 13 G CA 0.685 45.798 45.100 0.023 0.000 0.650 13 G HN -0.239 8.016 8.290 0.075 0.080 0.527 14 E N 1.090 121.334 120.200 0.072 0.000 2.110 14 E HA -0.351 4.199 4.350 0.005 -0.197 0.193 14 E C 1.205 177.854 176.600 0.081 0.000 0.988 14 E CA 2.897 59.324 56.400 0.045 0.000 0.804 14 E CB -0.163 29.552 29.700 0.026 0.000 0.745 14 E HN 0.274 8.617 8.360 0.071 0.059 0.458 15 N N -3.512 115.282 118.700 0.156 0.000 2.314 15 N HA 0.048 4.854 4.740 0.110 0.000 0.200 15 N C -1.174 174.506 175.510 0.284 0.000 1.135 15 N CA 0.014 53.180 53.050 0.192 0.000 0.835 15 N CB 0.567 39.173 38.487 0.199 0.000 0.989 15 N HN 0.038 8.504 8.380 0.184 0.025 0.478 16 Y N 2.777 123.125 120.300 0.080 0.000 2.624 16 Y HA -0.185 4.418 4.550 0.087 0.000 0.354 16 Y C -1.791 174.132 175.900 0.037 0.000 1.051 16 Y CA 0.792 58.904 58.100 0.019 0.000 1.377 16 Y CB -0.330 38.072 38.460 -0.096 0.000 1.168 16 Y HN -0.620 7.604 8.280 0.243 0.201 0.525 17 D N 7.783 128.000 120.400 -0.305 0.000 2.643 17 D HA 0.071 4.625 4.640 -0.143 0.000 0.244 17 D C -0.440 175.587 176.300 -0.455 0.000 1.257 17 D CA -1.013 52.838 54.000 -0.249 0.000 0.831 17 D CB 1.197 41.946 40.800 -0.086 0.000 1.043 17 D HN -0.448 7.780 8.370 -0.237 0.000 0.488 18 G N -0.657 107.511 108.800 -1.054 0.000 2.683 18 G HA2 -0.028 3.586 3.960 -0.576 0.000 0.260 18 G HA3 -0.028 3.155 3.960 -1.293 0.000 0.260 18 G C -0.941 173.565 174.900 -0.657 0.000 1.238 18 G CA -0.251 44.304 45.100 -0.909 0.000 0.934 18 G HN -0.151 6.951 8.290 -1.806 0.104 0.534 19 K N -2.077 117.951 120.400 -0.620 0.000 2.514 19 K HA 0.030 2.998 4.320 -2.253 0.000 0.207 19 K C -0.615 175.591 176.600 -0.657 0.000 1.035 19 K CA -1.552 54.023 56.287 -1.187 0.000 1.113 19 K CB -0.854 31.119 32.500 -0.879 0.000 0.846 19 K HN 0.085 8.084 8.250 -0.418 0.000 0.491 20 I N 3.635 124.098 120.570 -0.178 0.000 2.505 20 I HA -0.138 4.043 4.170 0.018 0.000 0.287 20 I C -0.513 175.708 176.117 0.173 0.000 1.104 20 I CA 0.697 62.032 61.300 0.059 0.000 1.387 20 I CB 0.213 38.311 38.000 0.163 0.000 1.404 20 I HN -0.705 7.381 8.210 -0.084 0.074 0.528 21 S N 5.654 121.468 115.700 0.190 0.000 2.559 21 S HA 0.209 5.081 4.470 0.303 -0.220 0.226 21 S C -1.181 173.496 174.600 0.127 0.000 1.000 21 S CA -0.412 57.931 58.200 0.239 0.000 0.948 21 S CB 1.286 64.659 63.200 0.288 0.000 0.870 21 S HN 0.202 8.591 8.310 0.131 0.000 0.497 22 K N 1.020 121.481 120.400 0.102 0.000 2.259 22 K HA 0.975 5.581 4.320 0.067 -0.245 0.252 22 K C 0.642 177.285 176.600 0.071 0.000 0.936 22 K CA -1.748 54.583 56.287 0.073 0.000 0.810 22 K CB 3.402 35.938 32.500 0.059 0.000 1.143 22 K HN -0.723 7.527 8.250 0.106 0.064 0.427 23 T N -2.020 112.575 114.554 0.068 0.000 2.865 23 T HA 0.353 4.758 4.350 0.092 0.000 0.302 23 T C 2.202 176.944 174.700 0.071 0.000 1.078 23 T CA -1.623 60.526 62.100 0.081 0.000 0.942 23 T CB 1.931 70.853 68.868 0.090 0.000 1.387 23 T HN 0.288 8.534 8.240 0.061 0.030 0.557 24 M N 0.049 119.703 119.600 0.090 0.000 2.279 24 M HA -0.126 4.384 4.480 0.049 0.000 0.264 24 M C 1.066 177.392 176.300 0.043 0.000 1.062 24 M CA 2.653 57.993 55.300 0.067 0.000 1.099 24 M CB -0.339 32.316 32.600 0.092 0.000 1.394 24 M HN 0.799 9.122 8.290 0.127 0.043 0.426 25 S N -3.081 112.645 115.700 0.043 0.000 2.556 25 S HA 0.081 4.563 4.470 0.020 0.000 0.216 25 S C 0.866 175.482 174.600 0.026 0.000 0.970 25 S CA 0.169 58.385 58.200 0.027 0.000 0.912 25 S CB 0.705 63.916 63.200 0.018 0.000 0.790 25 S HN 0.027 8.676 8.310 0.054 -0.307 0.504 26 G N 1.919 110.740 108.800 0.034 0.000 2.137 26 G HA2 -0.463 3.583 3.960 0.038 0.000 0.237 26 G HA3 -0.463 3.514 3.960 0.028 0.000 0.237 26 G C -1.482 173.439 174.900 0.035 0.000 1.002 26 G CA 0.407 45.527 45.100 0.034 0.000 0.702 26 G HN -0.077 8.009 8.290 0.042 0.229 0.515 27 L N -2.012 119.234 121.223 0.039 0.000 2.456 27 L HA -0.016 4.344 4.340 0.032 0.000 0.257 27 L C -0.552 176.344 176.870 0.044 0.000 1.162 27 L CA -0.888 53.975 54.840 0.038 0.000 0.808 27 L CB 0.959 43.041 42.059 0.039 0.000 1.136 27 L HN -0.572 7.656 8.230 0.042 0.028 0.466 28 E N 0.440 120.664 120.200 0.040 0.000 2.259 28 E HA 0.026 4.402 4.350 0.043 0.000 0.281 28 E C -0.172 176.449 176.600 0.035 0.000 1.037 28 E CA -0.121 56.301 56.400 0.038 0.000 0.854 28 E CB 0.382 30.100 29.700 0.030 0.000 1.051 28 E HN 0.184 8.567 8.360 0.038 0.000 0.409 29 c N 8.949 127.562 118.600 0.022 0.000 2.605 29 c HA 0.470 5.230 4.570 0.002 -0.190 0.404 29 c C -0.389 173.664 174.090 -0.062 0.000 1.284 29 c CA -1.392 54.922 56.329 -0.025 0.000 2.199 29 c CB 0.762 43.233 42.510 -0.065 0.000 2.647 29 c HN 0.603 8.854 8.230 0.036 0.000 0.604 30 Q N 6.182 125.936 119.800 -0.078 0.000 2.286 30 Q HA 0.025 4.335 4.340 -0.050 0.000 0.257 30 Q C -0.412 175.445 176.000 -0.238 0.000 0.941 30 Q CA -0.241 55.515 55.803 -0.078 0.000 0.912 30 Q CB 2.067 30.833 28.738 0.048 0.000 1.192 30 Q HN 0.493 8.613 8.270 -0.053 0.118 0.410 31 A N 7.025 129.748 122.820 -0.162 0.000 2.546 31 A HA -0.174 4.170 4.320 -0.253 -0.176 0.243 31 A C 0.789 178.358 177.584 -0.025 0.000 1.063 31 A CA 0.318 52.263 52.037 -0.154 0.000 0.757 31 A CB -0.056 18.903 19.000 -0.068 0.000 0.991 31 A HN 0.610 8.699 8.150 -0.103 0.000 0.503 32 W N 2.926 124.312 121.300 0.144 0.000 2.392 32 W HA -0.368 4.506 4.660 0.357 0.000 0.279 32 W C 1.238 177.932 176.519 0.291 0.000 1.225 32 W CA 3.099 60.586 57.345 0.237 0.000 1.233 32 W CB -0.057 29.464 29.460 0.102 0.000 1.122 32 W HN 0.986 9.128 8.180 -0.063 0.000 0.561 33 D N -6.289 114.306 120.400 0.324 0.000 2.328 33 D HA -0.092 4.684 4.640 0.227 0.000 0.226 33 D C -0.423 175.928 176.300 0.084 0.000 1.066 33 D CA 0.257 54.372 54.000 0.191 0.000 0.861 33 D CB -0.122 40.748 40.800 0.117 0.000 0.912 33 D HN 0.089 8.577 8.370 0.256 0.036 0.521 34 S N -0.636 115.088 115.700 0.039 0.000 2.607 34 S HA 0.100 4.536 4.470 -0.058 0.000 0.303 34 S C -1.064 173.382 174.600 -0.256 0.000 1.086 34 S CA -1.006 57.149 58.200 -0.074 0.000 0.995 34 S CB 1.188 64.349 63.200 -0.066 0.000 1.084 34 S HN -0.263 7.912 8.310 0.102 0.196 0.507 35 Q N 1.028 120.685 119.800 -0.239 0.000 2.159 35 Q HA 0.268 4.379 4.340 -0.577 -0.118 0.217 35 Q C -1.027 174.843 176.000 -0.217 0.000 0.818 35 Q CA -0.978 54.633 55.803 -0.321 0.000 1.008 35 Q CB 0.235 28.847 28.738 -0.211 0.000 1.148 35 Q HN 0.239 8.418 8.270 -0.151 0.000 0.491 36 S N 0.880 116.477 115.700 -0.171 0.000 2.478 36 S HA 0.382 4.764 4.470 -0.148 0.000 0.312 36 S C -1.684 172.844 174.600 -0.120 0.000 1.094 36 S CA -2.749 55.370 58.200 -0.135 0.000 1.081 36 S CB 2.015 65.156 63.200 -0.098 0.000 1.007 36 S HN -0.663 7.476 8.310 -0.163 0.073 0.475 37 P HA -0.007 4.301 4.420 -0.187 0.000 0.226 37 P C -1.006 176.105 177.300 -0.315 0.000 1.161 37 P CA 1.020 63.970 63.100 -0.251 0.000 0.804 37 P CB 0.580 32.066 31.700 -0.357 0.000 0.829 38 H N -0.461 118.554 119.070 -0.092 0.000 2.723 38 H HA 0.005 4.531 4.556 -0.049 0.000 0.294 38 H C -1.412 173.779 175.328 -0.228 0.000 1.079 38 H CA -0.443 55.541 56.048 -0.105 0.000 1.411 38 H CB 0.278 30.013 29.762 -0.046 0.000 1.439 38 H HN -0.236 7.939 8.280 -0.109 0.039 0.474 39 A N 6.493 129.288 122.820 -0.041 0.000 2.395 39 A HA 0.135 4.486 4.320 -0.202 -0.151 0.286 39 A C -1.175 176.407 177.584 -0.004 0.000 1.193 39 A CA -0.152 51.833 52.037 -0.087 0.000 0.852 39 A CB 0.123 19.109 19.000 -0.024 0.000 1.118 39 A HN 0.602 8.764 8.150 0.020 0.000 0.524 40 H N 1.584 120.628 119.070 -0.043 0.000 2.797 40 H HA 0.373 4.968 4.556 0.065 0.000 0.372 40 H C -0.854 174.562 175.328 0.147 0.000 1.168 40 H CA -1.949 54.100 56.048 0.001 0.000 1.163 40 H CB 2.340 31.880 29.762 -0.370 0.000 1.778 40 H HN 0.714 9.326 8.280 -0.302 -0.513 0.551 41 G N -1.638 107.431 108.800 0.447 0.000 3.233 41 G HA2 0.051 4.151 3.960 0.233 0.000 0.227 41 G HA3 0.051 4.119 3.960 0.180 0.000 0.227 41 G C -0.431 174.658 174.900 0.314 0.000 1.175 41 G CA -0.428 44.844 45.100 0.287 0.000 0.781 41 G HN 0.416 8.994 8.290 0.479 0.000 0.542 42 Y N 1.313 121.830 120.300 0.362 0.000 2.736 42 Y HA 0.030 4.968 4.550 0.648 0.000 0.339 42 Y C -1.670 174.440 175.900 0.350 0.000 1.301 42 Y CA -2.259 56.069 58.100 0.380 0.000 1.676 42 Y CB -1.693 36.953 38.460 0.309 0.000 1.725 42 Y HN -0.546 8.066 8.280 0.675 0.074 0.466 43 I N 1.116 121.885 120.570 0.331 0.000 2.371 43 I HA 0.186 4.544 4.170 0.313 0.000 0.290 43 I C -0.945 175.253 176.117 0.134 0.000 1.028 43 I CA -4.533 56.892 61.300 0.208 0.000 1.345 43 I CB -0.741 37.284 38.000 0.042 0.000 1.407 43 I HN -0.583 7.684 8.210 0.193 0.059 0.501 44 P HA -0.097 4.398 4.420 0.125 0.000 0.228 44 P C 0.259 177.581 177.300 0.036 0.000 1.151 44 P CA 1.881 65.048 63.100 0.110 0.000 0.770 44 P CB 0.125 31.896 31.700 0.118 0.000 0.786 45 S N -3.061 112.637 115.700 -0.003 0.000 2.446 45 S HA -0.114 4.345 4.470 -0.019 0.000 0.225 45 S C 0.694 175.226 174.600 -0.114 0.000 1.016 45 S CA 2.677 60.853 58.200 -0.040 0.000 0.943 45 S CB -0.136 63.044 63.200 -0.033 0.000 0.786 45 S HN 0.179 8.430 8.310 0.014 0.067 0.508 46 K N -0.761 119.492 120.400 -0.244 0.000 2.352 46 K HA 0.027 4.174 4.320 -0.290 0.000 0.194 46 K C 0.129 176.384 176.600 -0.575 0.000 1.038 46 K CA 1.210 57.221 56.287 -0.460 0.000 1.023 46 K CB 1.038 33.139 32.500 -0.666 0.000 0.840 46 K HN -0.476 7.519 8.250 -0.235 0.114 0.519 47 F N -0.903 119.034 119.950 -0.021 0.000 2.542 47 F HA 0.565 5.068 4.527 -0.040 0.000 0.323 47 F C -1.324 174.449 175.800 -0.046 0.000 1.411 47 F CA -3.793 54.182 58.000 -0.042 0.000 1.124 47 F CB -0.110 38.854 39.000 -0.061 0.000 1.331 47 F HN -0.441 7.755 8.300 -0.175 0.000 0.560 48 P HA 0.067 4.617 4.420 0.037 -0.108 0.218 48 P C 0.839 178.161 177.300 0.035 0.000 1.152 48 P CA 1.765 64.890 63.100 0.041 0.000 0.826 48 P CB 0.280 31.991 31.700 0.018 0.000 0.790 49 N N -3.997 114.731 118.700 0.045 0.000 2.453 49 N HA -0.245 4.507 4.740 0.020 0.000 0.183 49 N C 0.282 175.801 175.510 0.014 0.000 1.041 49 N CA 1.805 54.873 53.050 0.029 0.000 0.900 49 N CB -1.687 36.821 38.487 0.035 0.000 0.961 49 N HN 0.271 8.689 8.380 0.063 0.000 0.443 50 K N -1.700 118.706 120.400 0.010 0.000 2.404 50 K HA 0.079 4.375 4.320 -0.038 0.000 0.194 50 K C -0.343 176.211 176.600 -0.077 0.000 1.023 50 K CA -1.070 55.190 56.287 -0.045 0.000 1.094 50 K CB -0.448 31.997 32.500 -0.092 0.000 0.841 50 K HN -0.669 7.449 8.250 0.046 0.160 0.523 51 N N -2.388 116.286 118.700 -0.043 0.000 2.740 51 N HA -0.447 4.284 4.740 -0.015 0.000 0.248 51 N C -1.464 173.990 175.510 -0.093 0.000 1.062 51 N CA 0.749 53.775 53.050 -0.039 0.000 0.704 51 N CB -1.392 37.084 38.487 -0.018 0.000 0.968 51 N HN -0.272 7.919 8.380 -0.015 0.180 0.547 52 L N -1.114 120.020 121.223 -0.149 0.000 2.454 52 L HA -0.101 3.881 4.340 -0.596 0.000 0.284 52 L C -1.163 175.645 176.870 -0.103 0.000 1.139 52 L CA 0.427 55.065 54.840 -0.337 0.000 0.911 52 L CB -0.751 41.123 42.059 -0.310 0.000 1.262 52 L HN -0.395 7.776 8.230 -0.087 0.007 0.453 53 K N 4.472 124.882 120.400 0.018 0.000 2.477 53 K HA 0.263 4.657 4.320 0.123 0.000 0.255 53 K C -1.048 175.662 176.600 0.184 0.000 0.952 53 K CA -1.332 55.033 56.287 0.130 0.000 0.826 53 K CB 2.970 35.517 32.500 0.079 0.000 1.331 53 K HN -0.346 7.886 8.250 -0.030 0.000 0.437 54 K N -2.164 118.228 120.400 -0.014 0.000 2.128 54 K HA -0.450 3.754 4.320 -0.193 0.000 0.209 54 K C -0.564 175.934 176.600 -0.170 0.000 1.577 54 K CA 1.900 58.016 56.287 -0.286 0.000 0.659 54 K CB -1.063 30.811 32.500 -1.043 0.000 0.684 54 K HN 0.596 8.855 8.250 0.015 0.000 0.906 55 N N -1.055 117.438 118.700 -0.344 0.000 2.458 55 N HA 0.091 4.687 4.740 -0.442 -0.121 0.274 55 N C -1.036 174.493 175.510 0.031 0.000 1.242 55 N CA -0.661 52.246 53.050 -0.237 0.000 0.904 55 N CB -0.472 37.923 38.487 -0.152 0.000 1.206 55 N HN 0.136 8.171 8.380 -0.576 0.000 0.510 56 Y N -0.290 120.111 120.300 0.168 0.000 2.299 56 Y HA 0.307 5.143 4.550 0.151 -0.195 0.326 56 Y C 0.304 176.404 175.900 0.333 0.000 1.164 56 Y CA -2.337 55.896 58.100 0.221 0.000 1.234 56 Y CB 0.141 38.719 38.460 0.198 0.000 1.219 56 Y HN -0.627 7.661 8.280 0.157 0.086 0.497 57 c N 4.816 123.665 118.600 0.415 0.000 2.662 57 c HA 0.063 4.926 4.570 0.235 -0.152 0.402 57 c C -0.653 173.606 174.090 0.282 0.000 1.397 57 c CA 1.037 57.533 56.329 0.279 0.000 1.575 57 c CB -2.746 39.852 42.510 0.146 0.000 2.406 57 c HN 0.402 8.867 8.230 0.392 0.000 0.609 58 R N 1.848 122.428 120.500 0.133 0.000 2.930 58 R HA 0.408 4.798 4.340 0.084 0.000 0.257 58 R C -1.694 174.386 176.300 -0.366 0.000 1.107 58 R CA -3.554 52.494 56.100 -0.086 0.000 0.999 58 R CB 3.692 33.819 30.300 -0.289 0.000 1.209 58 R HN -0.167 8.208 8.270 0.176 0.000 0.486 59 N N -0.498 118.040 118.700 -0.269 0.000 2.648 59 N HA 0.559 5.108 4.740 -0.319 0.000 0.261 59 N C -1.620 173.790 175.510 -0.167 0.000 1.138 59 N CA -2.922 50.010 53.050 -0.196 0.000 0.804 59 N CB 1.520 40.005 38.487 -0.004 0.000 1.237 59 N HN 0.555 8.829 8.380 -0.175 0.000 0.532 60 P HA 0.175 4.472 4.420 -0.205 0.000 0.218 60 P C -0.822 176.386 177.300 -0.152 0.000 1.147 60 P CA 1.509 64.473 63.100 -0.227 0.000 0.863 60 P CB 0.884 32.370 31.700 -0.357 0.000 0.812 61 D N -3.361 117.021 120.400 -0.030 0.000 2.339 61 D HA -0.129 4.419 4.640 -0.154 0.000 0.217 61 D C -0.157 176.139 176.300 -0.007 0.000 1.050 61 D CA -0.316 53.659 54.000 -0.040 0.000 0.856 61 D CB -1.106 39.720 40.800 0.044 0.000 0.922 61 D HN -0.128 8.310 8.370 0.113 0.000 0.518 62 R N -3.796 116.722 120.500 0.031 0.000 3.125 62 R HA -0.378 4.099 4.340 0.050 -0.107 0.258 62 R C -1.112 175.212 176.300 0.040 0.000 0.968 62 R CA 0.490 56.610 56.100 0.033 0.000 0.656 62 R CB -3.522 26.781 30.300 0.005 0.000 1.251 62 R HN -0.389 7.944 8.270 0.043 -0.038 0.428 63 D N -2.401 118.053 120.400 0.090 0.000 2.414 63 D HA -0.026 4.593 4.640 -0.035 0.000 0.259 63 D C 0.424 176.790 176.300 0.110 0.000 1.269 63 D CA -0.277 53.748 54.000 0.042 0.000 1.028 63 D CB 1.474 42.245 40.800 -0.049 0.000 1.093 63 D HN -0.134 8.659 8.370 0.180 -0.314 0.545 64 L N -2.503 118.806 121.223 0.144 0.000 2.376 64 L HA -0.176 4.202 4.340 0.064 0.000 0.219 64 L C -0.329 176.609 176.870 0.114 0.000 1.133 64 L CA 0.818 55.721 54.840 0.106 0.000 0.816 64 L CB 0.544 42.644 42.059 0.068 0.000 0.933 64 L HN 0.402 8.735 8.230 0.172 0.000 0.449 65 R N -3.045 117.601 120.500 0.245 0.000 2.634 65 R HA 0.247 4.652 4.340 0.108 0.000 0.263 65 R C -3.028 173.491 176.300 0.365 0.000 1.060 65 R CA -2.567 53.663 56.100 0.217 0.000 0.898 65 R CB 2.123 32.494 30.300 0.118 0.000 1.253 65 R HN -0.928 7.513 8.270 0.374 0.053 0.461 66 P HA -0.121 4.465 4.420 0.113 -0.098 0.267 66 P C -1.812 175.661 177.300 0.289 0.000 1.201 66 P CA 0.276 63.460 63.100 0.141 0.000 0.775 66 P CB 0.394 32.065 31.700 -0.049 0.000 0.854 67 W N -4.147 117.189 121.300 0.060 0.000 2.874 67 W HA 0.213 5.022 4.660 0.083 -0.099 0.403 67 W C -3.796 172.773 176.519 0.084 0.000 1.144 67 W CA -1.327 56.031 57.345 0.022 0.000 1.175 67 W CB 0.814 30.136 29.460 -0.229 0.000 1.483 67 W HN 0.231 8.245 8.180 -0.276 0.000 0.591 68 c N -2.704 116.029 118.600 0.222 0.000 3.312 68 c HA 0.267 4.511 4.570 -0.543 0.000 0.332 68 c C -1.792 172.290 174.090 -0.013 0.000 1.340 68 c CA 0.033 56.276 56.329 -0.143 0.000 1.265 68 c CB 3.287 45.738 42.510 -0.097 0.000 1.563 68 c HN 0.677 9.199 8.230 0.486 0.000 0.471 69 F N 0.610 120.427 119.950 -0.222 0.000 2.389 69 F HA 0.189 4.922 4.527 0.219 -0.074 0.337 69 F C 0.106 175.908 175.800 0.003 0.000 1.112 69 F CA 0.224 58.227 58.000 0.006 0.000 1.192 69 F CB 1.914 40.905 39.000 -0.015 0.000 1.185 69 F HN 0.534 8.497 8.300 -0.563 0.000 0.552 70 T N 3.907 118.631 114.554 0.283 0.000 2.907 70 T HA 0.415 4.964 4.350 0.130 -0.120 0.284 70 T C 0.885 175.748 174.700 0.272 0.000 1.004 70 T CA -0.189 62.029 62.100 0.196 0.000 1.063 70 T CB 0.923 69.870 68.868 0.132 0.000 0.992 70 T HN 0.590 8.895 8.240 0.304 0.117 0.483 71 T N 3.500 118.145 114.554 0.153 0.000 3.113 71 T HA -0.059 4.354 4.350 0.106 0.000 0.256 71 T C -0.718 174.035 174.700 0.088 0.000 1.131 71 T CA 2.067 64.228 62.100 0.102 0.000 1.074 71 T CB 0.205 69.098 68.868 0.043 0.000 0.944 71 T HN 0.434 8.736 8.240 0.104 0.000 0.516 72 D N 2.240 122.717 120.400 0.128 0.000 2.348 72 D HA 0.166 4.838 4.640 0.054 0.000 0.253 72 D C -0.586 175.807 176.300 0.156 0.000 1.161 72 D CA -2.509 51.550 54.000 0.099 0.000 0.876 72 D CB 2.252 43.099 40.800 0.078 0.000 1.160 72 D HN -0.464 7.930 8.370 0.149 0.066 0.459 73 P HA -0.205 4.141 4.420 -0.124 0.000 0.218 73 P C 0.646 178.026 177.300 0.133 0.000 1.148 73 P CA 1.743 64.853 63.100 0.016 0.000 0.822 73 P CB 0.566 32.253 31.700 -0.021 0.000 0.784 74 N N -2.620 116.143 118.700 0.105 0.000 2.290 74 N HA -0.216 4.572 4.740 0.080 0.000 0.179 74 N C -0.311 175.245 175.510 0.077 0.000 1.016 74 N CA 1.258 54.356 53.050 0.080 0.000 0.871 74 N CB 0.904 39.410 38.487 0.031 0.000 0.987 74 N HN -0.277 8.298 8.380 0.077 -0.149 0.431 75 K N 0.562 121.011 120.400 0.081 0.000 2.253 75 K HA 0.026 4.290 4.320 -0.094 0.000 0.277 75 K C -0.347 176.218 176.600 -0.058 0.000 1.053 75 K CA -0.543 55.731 56.287 -0.020 0.000 0.892 75 K CB 0.438 32.915 32.500 -0.039 0.000 1.102 75 K HN -0.356 8.128 8.250 0.115 -0.165 0.469 76 R N 5.728 126.089 120.500 -0.231 0.000 2.057 76 R HA -0.220 3.199 4.340 -1.536 0.000 0.229 76 R C -0.798 175.469 176.300 -0.055 0.000 1.136 76 R CA 2.877 58.689 56.100 -0.479 0.000 0.952 76 R CB 0.911 31.122 30.300 -0.149 0.000 0.848 76 R HN 0.304 8.447 8.270 -0.211 0.000 0.430 77 W N -6.880 114.324 121.300 -0.159 0.000 2.975 77 W HA 0.674 5.407 4.660 -0.110 -0.139 0.342 77 W C -1.901 174.520 176.519 -0.164 0.000 1.168 77 W CA -3.002 54.213 57.345 -0.216 0.000 1.141 77 W CB 2.879 32.002 29.460 -0.562 0.000 1.445 77 W HN -0.832 7.078 8.180 -0.451 0.000 0.560 78 E N -1.322 118.996 120.200 0.197 0.000 2.367 78 E HA 0.332 4.634 4.350 -0.079 0.000 0.273 78 E C -2.149 174.633 176.600 0.303 0.000 0.903 78 E CA -2.103 54.363 56.400 0.110 0.000 0.764 78 E CB 5.034 34.791 29.700 0.095 0.000 1.252 78 E HN 0.650 9.220 8.360 0.350 0.000 0.446 79 Y N 0.241 120.699 120.300 0.263 0.000 2.316 79 Y HA -0.119 4.688 4.550 0.428 0.000 0.324 79 Y C -0.544 175.457 175.900 0.169 0.000 1.267 79 Y CA 1.185 59.455 58.100 0.283 0.000 1.311 79 Y CB 1.973 40.552 38.460 0.198 0.000 1.267 79 Y HN 0.264 8.722 8.280 0.298 0.000 0.516 80 c N 1.537 120.352 118.600 0.358 0.000 2.322 80 c HA 0.207 4.954 4.570 0.141 -0.093 0.324 80 c C -1.202 172.940 174.090 0.086 0.000 1.284 80 c CA -0.137 56.290 56.329 0.163 0.000 1.606 80 c CB 0.888 43.455 42.510 0.095 0.000 2.251 80 c HN 0.370 8.883 8.230 0.471 0.000 0.502 81 D N 4.702 125.124 120.400 0.036 0.000 2.483 81 D HA 0.077 4.710 4.640 -0.012 0.000 0.220 81 D C -1.179 175.086 176.300 -0.060 0.000 1.173 81 D CA 0.159 54.154 54.000 -0.009 0.000 0.964 81 D CB -0.424 40.374 40.800 -0.003 0.000 1.046 81 D HN 0.289 8.685 8.370 0.042 0.000 0.517 82 I N 4.259 124.764 120.570 -0.108 0.000 2.412 82 I HA 0.392 4.467 4.170 -0.158 0.000 0.296 82 I C -1.456 174.590 176.117 -0.118 0.000 0.987 82 I CA -3.026 58.168 61.300 -0.177 0.000 1.180 82 I CB 1.289 39.061 38.000 -0.380 0.000 1.340 82 I HN -0.570 7.560 8.210 -0.090 0.026 0.455 83 P HA -0.025 4.370 4.420 -0.041 0.000 0.271 83 P C -1.694 175.571 177.300 -0.058 0.000 1.228 83 P CA -0.153 62.916 63.100 -0.052 0.000 0.797 83 P CB 0.765 32.449 31.700 -0.026 0.000 0.914 84 R N -0.980 119.500 120.500 -0.034 0.000 2.534 84 R HA 0.086 4.466 4.340 -0.040 -0.065 0.301 84 R C -0.562 175.738 176.300 -0.000 0.000 0.961 84 R CA -0.858 55.227 56.100 -0.026 0.000 0.871 84 R CB 2.140 32.427 30.300 -0.022 0.000 1.170 84 R HN 0.250 8.505 8.270 -0.024 0.000 0.446 85 c N 3.907 122.517 118.600 0.018 0.000 2.362 85 c HA 0.245 4.837 4.570 0.036 0.000 0.363 85 c C 1.404 175.519 174.090 0.042 0.000 1.220 85 c CA -0.656 55.700 56.329 0.046 0.000 2.379 85 c CB 0.119 42.686 42.510 0.095 0.000 2.351 85 c HN 0.541 8.664 8.230 0.010 0.112 0.582 86 A N 1.619 124.463 122.820 0.040 0.000 1.972 86 A HA -0.164 4.170 4.320 0.023 0.000 0.219 86 A C -0.665 176.942 177.584 0.039 0.000 1.169 86 A CA 2.273 54.329 52.037 0.031 0.000 0.635 86 A CB 0.083 19.098 19.000 0.025 0.000 0.810 86 A HN 0.524 8.699 8.150 0.042 0.000 0.446 87 A N 0.000 122.854 122.820 0.056 0.000 2.254 87 A HA 0.000 4.350 4.320 0.049 0.000 0.244 87 A CA 0.000 52.074 52.037 0.061 0.000 0.836 87 A CB 0.000 19.026 19.000 0.044 0.000 0.831 87 A HN 0.000 8.168 8.150 0.068 0.023 0.486