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 2es6_1_A DATA FIRST_RESID 443 DATA SEQUENCE MPKSLTDPKL LKNIPMWLKS LRLHKYSDAL SGTPWIELIY LDDETLEKKG DATA SEQUENCE VLALGARRKL LKAFGIVIDY KERDLIDRSA Y 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 443 M HA 0.000 4.484 4.480 0.006 0.000 0.227 443 M C 0.000 176.276 176.300 -0.040 0.000 1.140 443 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 443 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 444 P HA 0.008 4.388 4.420 -0.066 0.000 0.222 444 P C -0.475 176.733 177.300 -0.155 0.000 1.153 444 P CA 0.173 63.193 63.100 -0.134 0.000 0.798 444 P CB 0.535 32.012 31.700 -0.372 0.000 0.796 445 K N 1.421 121.741 120.400 -0.133 0.000 2.294 445 K HA 0.005 4.460 4.320 -0.127 -0.211 0.288 445 K C -0.368 176.178 176.600 -0.091 0.000 1.072 445 K CA -0.084 56.137 56.287 -0.111 0.000 0.960 445 K CB -1.926 30.519 32.500 -0.091 0.000 1.043 445 K HN -0.660 7.522 8.250 -0.114 0.000 0.455 446 S N 0.178 115.826 115.700 -0.086 0.000 1.934 446 S HA -0.308 4.131 4.470 -0.052 0.000 0.250 446 S C -1.166 173.376 174.600 -0.095 0.000 1.384 446 S CA 1.694 59.848 58.200 -0.077 0.000 1.104 446 S CB -0.551 62.596 63.200 -0.089 0.000 1.409 446 S HN 0.846 9.420 8.310 -0.091 -0.318 0.645 447 L N -1.512 119.669 121.223 -0.070 0.000 2.993 447 L HA 0.400 4.642 4.340 -0.163 0.000 0.264 447 L C -1.162 175.848 176.870 0.233 0.000 1.154 447 L CA 1.064 55.903 54.840 -0.001 0.000 0.972 447 L CB 2.768 44.758 42.059 -0.116 0.000 1.373 447 L HN -0.120 7.959 8.230 -0.080 0.103 0.564 448 T N -2.798 111.750 114.554 -0.011 0.000 3.339 448 T HA 0.085 4.302 4.350 -0.221 0.000 0.292 448 T C -1.575 172.970 174.700 -0.258 0.000 1.012 448 T CA -0.818 61.179 62.100 -0.172 0.000 0.937 448 T CB 0.413 69.139 68.868 -0.237 0.000 1.164 448 T HN -0.241 7.960 8.240 -0.066 0.000 0.509 449 D N 1.433 121.710 120.400 -0.205 0.000 2.308 449 D HA 0.727 5.260 4.640 -0.178 0.000 0.242 449 D C -1.355 174.805 176.300 -0.233 0.000 1.059 449 D CA -2.697 51.195 54.000 -0.181 0.000 0.830 449 D CB 3.163 43.906 40.800 -0.095 0.000 1.161 449 D HN -0.517 7.791 8.370 -0.102 0.000 0.494 450 P HA -0.282 3.974 4.420 -0.273 0.000 0.216 450 P C 0.712 177.940 177.300 -0.119 0.000 1.154 450 P CA 2.450 65.441 63.100 -0.181 0.000 0.865 450 P CB 0.189 31.839 31.700 -0.084 0.000 0.789 451 K N -5.556 114.798 120.400 -0.077 0.000 2.103 451 K HA -0.225 4.078 4.320 -0.029 0.000 0.207 451 K C 1.316 177.903 176.600 -0.022 0.000 1.048 451 K CA 2.616 58.880 56.287 -0.039 0.000 0.930 451 K CB -0.845 31.637 32.500 -0.031 0.000 0.716 451 K HN 0.233 8.418 8.250 -0.079 0.017 0.444 452 L N -4.054 117.160 121.223 -0.014 0.000 2.221 452 L HA -0.042 4.353 4.340 0.092 0.000 0.202 452 L C 1.978 178.860 176.870 0.019 0.000 1.074 452 L CA 1.115 56.005 54.840 0.083 0.000 0.795 452 L CB 0.361 42.547 42.059 0.212 0.000 0.960 452 L HN -0.343 7.721 8.230 -0.050 0.136 0.458 453 L N -2.166 118.929 121.223 -0.213 0.000 2.353 453 L HA -0.376 3.507 4.340 -0.760 0.000 0.220 453 L C 0.890 177.610 176.870 -0.250 0.000 1.133 453 L CA 3.058 57.562 54.840 -0.560 0.000 0.798 453 L CB -0.710 40.644 42.059 -1.176 0.000 0.922 453 L HN 0.533 8.522 8.230 -0.226 0.106 0.445 454 K N -6.589 113.751 120.400 -0.100 0.000 2.374 454 K HA 0.149 4.491 4.320 0.036 0.000 0.202 454 K C -0.560 176.047 176.600 0.012 0.000 1.040 454 K CA 0.064 56.350 56.287 -0.003 0.000 1.085 454 K CB 0.855 33.361 32.500 0.010 0.000 0.873 454 K HN -0.773 7.352 8.250 -0.110 0.059 0.539 455 N N 1.249 119.961 118.700 0.021 0.000 2.918 455 N HA 0.197 4.968 4.740 0.051 0.000 0.270 455 N C -0.350 175.230 175.510 0.117 0.000 1.536 455 N CA -1.049 52.036 53.050 0.057 0.000 0.877 455 N CB 0.253 38.772 38.487 0.053 0.000 1.190 455 N HN -0.184 7.995 8.380 0.003 0.203 0.492 456 I N 2.584 123.219 120.570 0.109 0.000 2.182 456 I HA -0.392 3.917 4.170 0.232 0.000 0.248 456 I C 0.100 176.364 176.117 0.244 0.000 1.073 456 I CA 3.479 64.889 61.300 0.184 0.000 1.335 456 I CB -2.689 35.389 38.000 0.130 0.000 1.031 456 I HN 0.578 8.828 8.210 0.066 0.000 0.420 457 P HA -0.135 4.396 4.420 0.184 0.000 0.214 457 P C 1.424 178.811 177.300 0.146 0.000 1.162 457 P CA 3.013 66.207 63.100 0.156 0.000 0.879 457 P CB -0.447 31.313 31.700 0.099 0.000 0.786 458 M N -5.916 113.746 119.600 0.104 0.000 2.394 458 M HA -0.133 4.336 4.480 -0.018 0.000 0.264 458 M C 1.624 177.989 176.300 0.108 0.000 1.073 458 M CA 3.008 58.340 55.300 0.052 0.000 1.111 458 M CB -0.870 31.740 32.600 0.016 0.000 1.401 458 M HN -0.830 7.522 8.290 0.103 0.000 0.448 459 W N 2.803 124.106 121.300 0.005 0.000 2.378 459 W HA -0.231 4.418 4.660 -0.018 0.000 0.313 459 W C 1.553 178.100 176.519 0.048 0.000 1.197 459 W CA 4.211 61.563 57.345 0.012 0.000 1.304 459 W CB 0.462 29.932 29.460 0.016 0.000 1.148 459 W HN 0.172 8.527 8.180 0.326 0.020 0.494 460 L N -3.353 118.071 121.223 0.335 0.000 2.261 460 L HA -0.461 3.934 4.340 0.092 0.000 0.216 460 L C 2.674 179.604 176.870 0.100 0.000 1.114 460 L CA 2.793 57.755 54.840 0.202 0.000 0.777 460 L CB -0.742 41.516 42.059 0.333 0.000 0.910 460 L HN 0.361 8.891 8.230 0.502 0.000 0.440 461 K N -0.268 120.177 120.400 0.075 0.000 2.211 461 K HA -0.244 4.211 4.320 0.225 0.000 0.203 461 K C 1.759 178.329 176.600 -0.050 0.000 1.050 461 K CA 2.690 58.989 56.287 0.019 0.000 0.945 461 K CB -0.260 32.133 32.500 -0.178 0.000 0.732 461 K HN -0.280 7.888 8.250 0.090 0.136 0.451 462 S N -0.816 114.793 115.700 -0.152 0.000 2.442 462 S HA -0.216 4.168 4.470 -0.142 0.000 0.236 462 S C 1.220 175.717 174.600 -0.173 0.000 1.007 462 S CA 3.040 61.121 58.200 -0.199 0.000 0.965 462 S CB -0.321 62.681 63.200 -0.330 0.000 0.773 462 S HN -0.332 7.742 8.310 -0.186 0.124 0.504 463 L N -2.264 118.863 121.223 -0.159 0.000 2.558 463 L HA 0.095 4.357 4.340 -0.131 0.000 0.225 463 L C 0.196 177.055 176.870 -0.018 0.000 1.128 463 L CA -0.193 54.582 54.840 -0.108 0.000 0.868 463 L CB 0.024 42.011 42.059 -0.119 0.000 1.006 463 L HN -0.873 7.121 8.230 -0.177 0.129 0.454 464 R N -6.263 114.266 120.500 0.049 0.000 3.953 464 R HA -0.322 4.166 4.340 0.247 0.000 0.340 464 R C -0.553 175.784 176.300 0.062 0.000 1.195 464 R CA 0.958 57.129 56.100 0.117 0.000 0.929 464 R CB -3.393 26.936 30.300 0.048 0.000 1.402 464 R HN -0.166 7.929 8.270 0.043 0.201 0.540 465 L N -2.288 118.978 121.223 0.071 0.000 2.117 465 L HA -0.026 4.278 4.340 -0.060 0.000 0.200 465 L C -0.039 176.742 176.870 -0.148 0.000 1.110 465 L CA 1.130 55.976 54.840 0.009 0.000 0.774 465 L CB 0.197 42.368 42.059 0.187 0.000 0.934 465 L HN -0.602 7.623 8.230 0.108 0.071 0.456 466 H N -5.762 113.345 119.070 0.061 0.000 2.781 466 H HA -0.319 4.384 4.556 0.086 -0.095 0.301 466 H C -1.077 174.241 175.328 -0.017 0.000 1.124 466 H CA 1.010 57.082 56.048 0.040 0.000 1.154 466 H CB -1.895 27.878 29.762 0.018 0.000 1.355 466 H HN -0.338 7.980 8.280 0.244 0.108 0.385 467 K N -5.131 115.203 120.400 -0.111 0.000 2.521 467 K HA 0.074 4.303 4.320 -0.151 0.000 0.213 467 K C -0.206 176.116 176.600 -0.463 0.000 1.223 467 K CA 0.068 56.172 56.287 -0.305 0.000 1.013 467 K CB 0.193 32.437 32.500 -0.427 0.000 1.017 467 K HN -0.183 7.952 8.250 -0.088 0.062 0.591 468 Y N 0.889 121.221 120.300 0.054 0.000 2.544 468 Y HA -0.038 4.539 4.550 0.045 0.000 0.286 468 Y C 1.184 177.130 175.900 0.078 0.000 1.141 468 Y CA 0.616 58.754 58.100 0.063 0.000 1.299 468 Y CB -1.175 37.329 38.460 0.073 0.000 1.030 468 Y HN -0.132 8.112 8.280 -0.060 0.000 0.543 469 S N 0.468 116.259 115.700 0.151 0.000 2.402 469 S HA -0.425 4.197 4.470 0.153 -0.061 0.233 469 S C 2.054 176.703 174.600 0.082 0.000 1.030 469 S CA 2.668 60.944 58.200 0.127 0.000 1.003 469 S CB -1.007 62.262 63.200 0.115 0.000 0.813 469 S HN 0.126 8.444 8.310 0.112 0.059 0.477 470 D N 2.777 123.205 120.400 0.047 0.000 2.228 470 D HA -0.227 4.430 4.640 0.028 0.000 0.203 470 D C 0.411 176.740 176.300 0.048 0.000 0.988 470 D CA 2.383 56.401 54.000 0.030 0.000 0.864 470 D CB 0.107 40.905 40.800 -0.004 0.000 0.928 470 D HN -0.266 8.086 8.370 0.021 0.031 0.469 471 A N -4.644 118.223 122.820 0.077 0.000 2.456 471 A HA 0.189 4.548 4.320 0.064 0.000 0.237 471 A C -0.621 177.021 177.584 0.098 0.000 1.217 471 A CA 0.273 52.361 52.037 0.086 0.000 0.962 471 A CB 1.903 20.965 19.000 0.102 0.000 1.079 471 A HN -0.174 7.883 8.150 0.097 0.151 0.536 472 L N -3.721 117.572 121.223 0.117 0.000 2.840 472 L HA 0.254 4.657 4.340 0.105 0.000 0.249 472 L C 0.768 177.695 176.870 0.096 0.000 1.119 472 L CA 0.434 55.349 54.840 0.125 0.000 0.930 472 L CB 2.037 44.212 42.059 0.194 0.000 1.295 472 L HN -0.341 7.859 8.230 0.131 0.109 0.534 473 S N 0.596 116.348 115.700 0.086 0.000 2.469 473 S HA -0.257 4.254 4.470 0.068 0.000 0.238 473 S C 1.229 175.852 174.600 0.038 0.000 0.998 473 S CA 2.994 61.233 58.200 0.064 0.000 0.957 473 S CB -0.012 63.225 63.200 0.062 0.000 0.764 473 S HN -0.132 8.118 8.310 0.092 0.115 0.514 474 G N -1.053 107.768 108.800 0.035 0.000 2.625 474 G HA2 -0.077 3.892 3.960 0.014 0.000 0.214 474 G HA3 -0.077 3.895 3.960 0.020 0.000 0.214 474 G C -0.605 174.296 174.900 0.003 0.000 1.132 474 G CA 0.214 45.325 45.100 0.018 0.000 0.782 474 G HN 0.265 8.541 8.290 0.045 0.042 0.538 475 T N 4.682 119.237 114.554 0.001 0.000 2.821 475 T HA 0.388 4.709 4.350 -0.049 0.000 0.307 475 T C -2.486 172.176 174.700 -0.064 0.000 1.034 475 T CA -2.763 59.316 62.100 -0.034 0.000 0.953 475 T CB 1.126 69.980 68.868 -0.023 0.000 0.968 475 T HN -0.311 7.758 8.240 0.022 0.184 0.462 476 P HA -0.062 4.340 4.420 -0.031 0.000 0.269 476 P C 1.036 178.205 177.300 -0.219 0.000 1.209 476 P CA -0.796 62.240 63.100 -0.106 0.000 0.776 476 P CB 0.630 32.254 31.700 -0.127 0.000 0.876 477 W N 0.776 121.847 121.300 -0.381 0.000 2.321 477 W HA -0.453 3.840 4.660 -0.611 0.000 0.285 477 W C 0.241 176.424 176.519 -0.559 0.000 1.213 477 W CA 3.143 60.162 57.345 -0.542 0.000 1.205 477 W CB -1.590 27.500 29.460 -0.618 0.000 1.134 477 W HN -0.228 8.040 8.180 0.147 0.000 0.549 478 I N 0.127 119.895 120.570 -1.336 0.000 2.584 478 I HA -0.297 2.808 4.170 -1.775 0.000 0.255 478 I C 0.224 175.698 176.117 -1.072 0.000 1.145 478 I CA 1.225 61.618 61.300 -1.513 0.000 1.462 478 I CB 0.213 37.337 38.000 -1.460 0.000 1.102 478 I HN -0.354 7.142 8.210 -1.019 0.102 0.433 479 E N -1.676 118.120 120.200 -0.672 0.000 2.385 479 E HA -0.167 3.961 4.350 -0.371 0.000 0.194 479 E C 0.877 177.243 176.600 -0.390 0.000 1.013 479 E CA 1.649 57.795 56.400 -0.424 0.000 0.866 479 E CB 0.448 30.012 29.700 -0.226 0.000 0.832 479 E HN -0.379 7.531 8.360 -0.582 0.101 0.500 480 L N -0.039 120.883 121.223 -0.503 0.000 2.084 480 L HA -0.096 4.071 4.340 -0.288 0.000 0.202 480 L C 1.493 177.857 176.870 -0.844 0.000 1.074 480 L CA 2.695 57.243 54.840 -0.486 0.000 0.757 480 L CB 0.788 42.581 42.059 -0.443 0.000 0.918 480 L HN -0.263 7.567 8.230 -0.554 0.068 0.444 481 I N -4.164 115.772 120.570 -1.057 0.000 2.700 481 I HA -0.401 1.839 4.170 -3.218 0.000 0.261 481 I C 0.353 176.176 176.117 -0.490 0.000 1.219 481 I CA 3.164 63.676 61.300 -1.313 0.000 1.463 481 I CB -0.141 37.529 38.000 -0.550 0.000 1.092 481 I HN -0.280 7.305 8.210 -0.867 0.105 0.452 482 Y N -2.692 117.375 120.300 -0.389 0.000 2.571 482 Y HA -0.161 4.320 4.550 -0.116 0.000 0.294 482 Y C 0.447 176.290 175.900 -0.096 0.000 1.141 482 Y CA -0.326 57.665 58.100 -0.182 0.000 1.308 482 Y CB -0.484 37.870 38.460 -0.176 0.000 1.002 482 Y HN -0.387 7.525 8.280 -0.417 0.118 0.551 483 L N -0.649 120.608 121.223 0.057 0.000 2.425 483 L HA -0.123 4.278 4.340 0.102 0.000 0.225 483 L C 0.080 177.075 176.870 0.209 0.000 1.222 483 L CA 0.300 55.223 54.840 0.138 0.000 0.832 483 L CB 0.250 42.422 42.059 0.189 0.000 1.238 483 L HN -0.321 7.643 8.230 -0.136 0.185 0.533 484 D N -2.866 117.644 120.400 0.183 0.000 2.732 484 D HA 0.124 4.863 4.640 0.164 0.000 0.292 484 D C -0.195 176.171 176.300 0.110 0.000 1.135 484 D CA -1.332 52.753 54.000 0.142 0.000 1.071 484 D CB 2.216 43.066 40.800 0.083 0.000 1.457 484 D HN -0.212 8.254 8.370 0.160 0.000 0.547 485 D N 0.284 120.722 120.400 0.063 0.000 2.286 485 D HA -0.348 4.294 4.640 0.003 0.000 0.197 485 D C 1.090 177.400 176.300 0.017 0.000 1.015 485 D CA 4.084 58.097 54.000 0.023 0.000 0.871 485 D CB 0.324 41.132 40.800 0.013 0.000 1.044 485 D HN 0.332 8.740 8.370 0.064 0.000 0.459 486 E N -4.098 116.114 120.200 0.021 0.000 2.347 486 E HA -0.228 4.125 4.350 0.006 0.000 0.196 486 E C 1.354 177.969 176.600 0.025 0.000 1.008 486 E CA 2.191 58.600 56.400 0.015 0.000 0.852 486 E CB -0.340 29.369 29.700 0.014 0.000 0.783 486 E HN 0.473 8.847 8.360 0.023 0.000 0.505 487 T N 1.024 115.602 114.554 0.041 0.000 3.014 487 T HA -0.235 4.138 4.350 0.038 0.000 0.263 487 T C 1.529 176.264 174.700 0.060 0.000 1.078 487 T CA 3.425 65.554 62.100 0.049 0.000 1.135 487 T CB -0.231 68.670 68.868 0.054 0.000 0.895 487 T HN -0.287 7.944 8.240 0.049 0.038 0.480 488 L N 0.303 121.569 121.223 0.072 0.000 2.127 488 L HA -0.412 3.988 4.340 0.100 0.000 0.211 488 L C 1.325 178.205 176.870 0.016 0.000 1.089 488 L CA 3.430 58.308 54.840 0.063 0.000 0.757 488 L CB -0.400 41.682 42.059 0.038 0.000 0.899 488 L HN -0.361 7.915 8.230 0.075 0.000 0.434 489 E N -0.700 119.501 120.200 0.003 0.000 2.158 489 E HA -0.302 4.146 4.350 -0.018 -0.108 0.191 489 E C 2.040 178.655 176.600 0.026 0.000 0.982 489 E CA 2.991 59.391 56.400 -0.001 0.000 0.823 489 E CB -0.298 29.396 29.700 -0.009 0.000 0.766 489 E HN -0.321 7.917 8.360 0.008 0.126 0.468 490 K N -1.943 118.475 120.400 0.030 0.000 2.362 490 K HA -0.177 4.163 4.320 0.032 0.000 0.200 490 K C 1.381 178.007 176.600 0.044 0.000 1.046 490 K CA 1.582 57.890 56.287 0.035 0.000 0.952 490 K CB -0.569 31.950 32.500 0.030 0.000 0.753 490 K HN -0.656 7.524 8.250 0.029 0.088 0.466 491 K N -3.410 117.023 120.400 0.054 0.000 2.243 491 K HA -0.033 4.324 4.320 0.062 0.000 0.201 491 K C 0.874 177.529 176.600 0.091 0.000 1.051 491 K CA 0.357 56.686 56.287 0.069 0.000 0.970 491 K CB 0.752 33.301 32.500 0.081 0.000 0.755 491 K HN -0.822 7.282 8.250 0.051 0.176 0.465 492 G N -3.005 105.851 108.800 0.094 0.000 2.174 492 G HA2 -0.225 3.914 3.960 0.098 0.000 0.140 492 G HA3 -0.225 3.824 3.960 0.150 0.000 0.140 492 G C -0.158 174.860 174.900 0.198 0.000 1.031 492 G CA -0.316 44.864 45.100 0.134 0.000 0.728 492 G HN -0.224 8.010 8.290 0.065 0.095 0.496 493 V N 3.548 123.477 119.914 0.025 0.000 1.959 493 V HA -0.148 3.549 4.120 -0.705 0.000 0.242 493 V C -0.438 175.566 176.094 -0.151 0.000 1.613 493 V CA 0.347 62.454 62.300 -0.322 0.000 1.566 493 V CB -2.470 29.097 31.823 -0.426 0.000 1.547 493 V HN 0.338 8.443 8.190 0.015 0.095 0.503 494 L N 5.537 126.787 121.223 0.045 0.000 2.821 494 L HA -0.055 4.416 4.340 0.020 -0.120 0.239 494 L C -1.115 175.785 176.870 0.050 0.000 1.391 494 L CA -0.250 54.626 54.840 0.059 0.000 1.231 494 L CB -1.493 40.622 42.059 0.094 0.000 1.598 494 L HN 0.152 8.395 8.230 0.189 0.101 0.428 495 A N -1.692 121.120 122.820 -0.014 0.000 2.521 495 A HA 0.068 4.391 4.320 0.005 0.000 0.298 495 A C -1.540 176.001 177.584 -0.071 0.000 1.044 495 A CA -0.409 51.619 52.037 -0.015 0.000 0.911 495 A CB 1.335 20.362 19.000 0.046 0.000 1.376 495 A HN 0.025 8.007 8.150 -0.066 0.129 0.392 496 L N 4.207 125.403 121.223 -0.045 0.000 1.990 496 L HA -0.163 4.139 4.340 -0.062 0.000 0.213 496 L C 1.181 178.012 176.870 -0.066 0.000 1.072 496 L CA 3.341 58.149 54.840 -0.052 0.000 0.755 496 L CB -0.009 42.032 42.059 -0.030 0.000 0.889 496 L HN 0.375 8.591 8.230 -0.023 0.000 0.432 497 G N -6.773 102.000 108.800 -0.045 0.000 3.186 497 G HA2 -0.126 3.803 3.960 -0.051 0.000 0.214 497 G HA3 -0.126 3.820 3.960 -0.024 0.000 0.214 497 G C -0.679 174.189 174.900 -0.054 0.000 1.222 497 G CA 0.370 45.445 45.100 -0.042 0.000 0.921 497 G HN 0.204 8.478 8.290 -0.028 0.000 0.504 498 A N 0.758 123.506 122.820 -0.120 0.000 1.995 498 A HA 0.118 4.364 4.320 -0.124 0.000 0.200 498 A C 0.453 177.865 177.584 -0.286 0.000 1.566 498 A CA 0.860 52.758 52.037 -0.233 0.000 0.895 498 A CB 0.940 19.631 19.000 -0.516 0.000 1.046 498 A HN -0.446 7.389 8.150 -0.129 0.237 0.523 499 R N -1.399 118.939 120.500 -0.271 0.000 2.096 499 R HA -0.387 3.795 4.340 -0.263 0.000 0.235 499 R C 1.974 178.169 176.300 -0.176 0.000 1.127 499 R CA 3.252 59.222 56.100 -0.216 0.000 0.968 499 R CB -0.372 29.842 30.300 -0.144 0.000 0.861 499 R HN 0.007 8.118 8.270 -0.266 0.000 0.440 500 R N -0.094 120.329 120.500 -0.127 0.000 2.093 500 R HA -0.185 4.111 4.340 -0.073 0.000 0.224 500 R C 2.126 178.363 176.300 -0.106 0.000 1.101 500 R CA 3.133 59.178 56.100 -0.091 0.000 0.979 500 R CB -0.204 30.059 30.300 -0.061 0.000 0.877 500 R HN 0.392 8.557 8.270 -0.122 0.032 0.441 501 K N -0.439 119.890 120.400 -0.118 0.000 2.147 501 K HA -0.248 4.013 4.320 -0.098 0.000 0.205 501 K C 2.757 179.246 176.600 -0.186 0.000 1.049 501 K CA 2.445 58.658 56.287 -0.122 0.000 0.936 501 K CB -0.757 31.683 32.500 -0.099 0.000 0.722 501 K HN -0.308 7.873 8.250 -0.115 0.000 0.446 502 L N -0.612 120.444 121.223 -0.277 0.000 2.179 502 L HA -0.216 3.880 4.340 -0.407 0.000 0.208 502 L C 1.208 177.691 176.870 -0.644 0.000 1.096 502 L CA 2.909 57.432 54.840 -0.528 0.000 0.779 502 L CB -0.311 41.343 42.059 -0.675 0.000 0.922 502 L HN 0.279 8.247 8.230 -0.253 0.110 0.443 503 L N -1.060 119.969 121.223 -0.323 0.000 2.131 503 L HA -0.373 3.961 4.340 -0.009 0.000 0.210 503 L C 2.002 178.876 176.870 0.006 0.000 1.092 503 L CA 2.339 57.126 54.840 -0.089 0.000 0.759 503 L CB -1.884 40.160 42.059 -0.024 0.000 0.903 503 L HN 0.009 7.994 8.230 -0.242 0.099 0.435 504 K N -0.120 120.256 120.400 -0.040 0.000 1.978 504 K HA -0.452 3.887 4.320 0.032 0.000 0.214 504 K C 1.794 178.426 176.600 0.054 0.000 1.049 504 K CA 3.542 59.829 56.287 0.001 0.000 0.939 504 K CB -0.103 32.373 32.500 -0.039 0.000 0.721 504 K HN -0.229 7.964 8.250 -0.089 0.004 0.441 505 A N -0.904 121.914 122.820 -0.004 0.000 1.892 505 A HA -0.283 4.022 4.320 -0.025 0.000 0.218 505 A C 2.594 180.487 177.584 0.516 0.000 1.188 505 A CA 3.008 55.092 52.037 0.078 0.000 0.631 505 A CB -0.830 18.072 19.000 -0.163 0.000 0.822 505 A HN -0.596 7.419 8.150 -0.108 0.071 0.447 506 F N -1.704 118.471 119.950 0.375 0.000 2.010 506 F HA -0.363 4.393 4.527 0.381 0.000 0.296 506 F C 2.707 178.655 175.800 0.246 0.000 1.146 506 F CA 0.995 59.186 58.000 0.318 0.000 1.181 506 F CB -1.011 38.123 39.000 0.223 0.000 0.965 506 F HN 0.535 8.856 8.300 0.221 0.112 0.480 507 G N -3.121 105.910 108.800 0.385 0.000 2.679 507 G HA2 -0.250 3.873 3.960 0.272 0.000 0.212 507 G HA3 -0.250 3.831 3.960 0.202 0.000 0.212 507 G C 0.896 175.920 174.900 0.206 0.000 1.137 507 G CA 1.234 46.487 45.100 0.255 0.000 0.787 507 G HN -0.231 8.273 8.290 0.357 0.000 0.534 508 I N 0.877 121.587 120.570 0.233 0.000 2.193 508 I HA -0.285 3.983 4.170 0.163 0.000 0.240 508 I C 1.920 178.249 176.117 0.354 0.000 1.084 508 I CA 2.812 64.256 61.300 0.241 0.000 1.365 508 I CB 0.162 38.301 38.000 0.230 0.000 1.064 508 I HN -0.486 7.839 8.210 0.265 0.044 0.410 509 V N 1.405 121.561 119.914 0.404 0.000 2.427 509 V HA -0.434 3.959 4.120 0.455 0.000 0.248 509 V C 1.628 177.948 176.094 0.377 0.000 1.051 509 V CA 3.447 65.996 62.300 0.416 0.000 1.048 509 V CB -0.483 31.585 31.823 0.408 0.000 0.666 509 V HN -0.513 7.843 8.190 0.426 0.090 0.456 510 I N -0.558 120.200 120.570 0.314 0.000 2.248 510 I HA -0.566 3.759 4.170 0.259 0.000 0.248 510 I C 1.372 177.591 176.117 0.171 0.000 1.107 510 I CA 4.437 65.883 61.300 0.243 0.000 1.373 510 I CB -0.766 37.364 38.000 0.217 0.000 1.055 510 I HN 0.572 8.870 8.210 0.337 0.114 0.418 511 D N -1.979 118.477 120.400 0.093 0.000 2.363 511 D HA -0.173 4.437 4.640 -0.051 0.000 0.226 511 D C 0.637 176.768 176.300 -0.282 0.000 1.020 511 D CA 1.997 55.934 54.000 -0.104 0.000 0.892 511 D CB -0.035 40.636 40.800 -0.215 0.000 0.900 511 D HN -0.270 8.009 8.370 0.148 0.180 0.531 512 Y N -2.921 117.460 120.300 0.136 0.000 2.589 512 Y HA 0.051 4.670 4.550 0.114 0.000 0.271 512 Y C 1.235 177.248 175.900 0.188 0.000 1.107 512 Y CA 1.720 59.901 58.100 0.135 0.000 1.273 512 Y CB 1.896 40.422 38.460 0.109 0.000 1.266 512 Y HN -0.528 7.695 8.280 0.238 0.200 0.504 513 K N 2.185 122.807 120.400 0.369 0.000 2.067 513 K HA 0.067 4.697 4.320 0.517 0.000 0.203 513 K C 2.383 179.180 176.600 0.329 0.000 1.048 513 K CA 1.614 58.150 56.287 0.415 0.000 0.954 513 K CB -0.121 32.642 32.500 0.438 0.000 0.737 513 K HN 0.267 8.528 8.250 0.344 0.196 0.444 514 E N -1.758 118.583 120.200 0.235 0.000 2.501 514 E HA -0.240 4.210 4.350 0.167 0.000 0.203 514 E C 0.399 177.076 176.600 0.129 0.000 1.072 514 E CA 2.048 58.546 56.400 0.164 0.000 0.885 514 E CB -0.211 29.563 29.700 0.125 0.000 0.813 514 E HN -0.218 8.169 8.360 0.227 0.109 0.556 515 R N -5.894 114.698 120.500 0.153 0.000 2.531 515 R HA 0.162 4.558 4.340 0.093 0.000 0.316 515 R C -0.858 175.533 176.300 0.152 0.000 0.955 515 R CA -1.604 54.569 56.100 0.123 0.000 1.120 515 R CB -0.130 30.219 30.300 0.081 0.000 1.361 515 R HN -0.884 7.366 8.270 0.208 0.144 0.534 516 D N -2.080 118.454 120.400 0.223 0.000 3.017 516 D HA -0.309 4.538 4.640 0.344 0.000 0.220 516 D C 0.197 176.640 176.300 0.238 0.000 1.141 516 D CA 1.332 55.466 54.000 0.223 0.000 0.848 516 D CB -0.780 40.066 40.800 0.077 0.000 1.102 516 D HN -0.361 8.056 8.370 0.285 0.124 0.427 517 L N -5.185 116.207 121.223 0.281 0.000 2.529 517 L HA 0.039 4.495 4.340 0.192 0.000 0.223 517 L C 0.491 177.481 176.870 0.199 0.000 1.113 517 L CA 0.065 55.058 54.840 0.255 0.000 0.861 517 L CB 0.156 42.441 42.059 0.377 0.000 1.012 517 L HN 0.025 8.424 8.230 0.322 0.025 0.461 518 I N -1.614 119.096 120.570 0.234 0.000 3.246 518 I HA -0.316 3.842 4.170 -0.019 0.000 0.280 518 I C 0.639 176.834 176.117 0.129 0.000 1.239 518 I CA -1.385 59.983 61.300 0.113 0.000 1.336 518 I CB -0.111 37.934 38.000 0.076 0.000 1.383 518 I HN -0.770 7.587 8.210 0.347 0.061 0.617 519 D N 1.827 122.248 120.400 0.036 0.000 2.390 519 D HA -0.239 4.429 4.640 0.048 0.000 0.235 519 D C 1.508 177.878 176.300 0.118 0.000 1.040 519 D CA 2.393 56.421 54.000 0.046 0.000 0.923 519 D CB -0.051 40.738 40.800 -0.018 0.000 0.886 519 D HN 0.475 8.812 8.370 -0.055 0.000 0.532 520 R N -5.803 114.853 120.500 0.260 0.000 4.002 520 R HA -0.363 4.306 4.340 0.548 0.000 0.443 520 R C 0.278 176.766 176.300 0.313 0.000 0.770 520 R CA 1.983 58.281 56.100 0.330 0.000 1.648 520 R CB -1.682 28.706 30.300 0.147 0.000 2.287 520 R HN 0.371 8.727 8.270 0.332 0.113 0.454 521 S N -0.990 114.826 115.700 0.194 0.000 2.593 521 S HA 0.036 4.599 4.470 0.155 0.000 0.217 521 S C 0.517 175.199 174.600 0.137 0.000 0.966 521 S CA 1.389 59.675 58.200 0.143 0.000 0.914 521 S CB 0.820 64.063 63.200 0.071 0.000 0.776 521 S HN 0.028 8.279 8.310 0.141 0.144 0.523 522 A N 0.013 122.913 122.820 0.133 0.000 1.975 522 A HA -0.046 4.246 4.320 -0.048 0.000 0.215 522 A C 0.550 178.342 177.584 0.346 0.000 1.170 522 A CA 1.877 53.925 52.037 0.017 0.000 0.656 522 A CB -0.048 18.723 19.000 -0.381 0.000 0.821 522 A HN -0.115 8.088 8.150 0.232 0.087 0.449 523 Y N 0.000 120.535 120.300 0.392 0.000 0.000 523 Y HA 0.000 4.676 4.550 0.210 0.000 0.000 523 Y CA 0.000 58.242 58.100 0.237 0.000 0.000 523 Y CB 0.000 38.551 38.460 0.151 0.000 0.000 523 Y HN 0.000 8.603 8.280 0.539 0.000 0.000